| Subject | Author | Date |
| Never-seen Every man wants it Delight | Jeanne | 2006-10-24 00:16:40 |
| Enjoy the newest But without any results… Feel Pleasure from | Queen | 2006-10-24 00:14:18 |
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| re:[7] Fresh stuff Do you wish to become multi-orgasmic? | Hull | 2006-10-23 11:41:46 |
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| Forget about it and take pleasure every night! | Michaud | 2006-10-19 11:25:44 |
| Market.com You won't lose with this one | Market.com dealt | 2006-10-19 08:30:17 |
| Financial.com Impossible growth today! | Financial.com buick | 2006-10-19 09:31:12 |
| SCM Message Digest | SCM Digest Robot | 2006-10-19 07:00:01 |
| Money.com Lightspeed growth, don't miss | Adriana arrhenius | 2006-10-18 09:46:12 |
| Stock.com Growth alert that brings prof it | Dolores alkali | 2006-10-17 16:04:17 |
| Market.com Attention, terrific growth! | Gustavo bloom | 2006-10-17 15:59:55 |
| SCM Message Digest | SCM Digest Robot | 2006-10-17 07:00:01 |
| cinch | ate | 2006-10-16 05:28:28 |
| The success is guaranteed with this perfect tab! | Hatch | 2006-10-15 11:53:23 |
| It is fully guaranteed – it will help you to shoot more and more | Cleveland | 2006-10-14 16:54:21 |
| SCM Message Digest | SCM Digest Robot | 2006-10-14 07:00:01 |
| Buy this product now and all women will be yours | Eliseo | 2006-10-14 05:27:59 |
| Lots of pleasure waits for you right after you take this medicine | Angeline | 2006-10-14 04:44:55 |
| We will get you the results you need | Donny | 2006-10-14 04:34:46 |
| This stock is fertile ground for investors who want to be the first harvesters. There’s clear evidence of that. | cartographer | 2006-10-13 14:06:32 |
| Ride this sto ck rocket cluster | abutting | 2006-10-12 14:52:34 |
| SCM Message Digest | SCM Digest Robot | 2006-10-10 07:00:01 |
| It’s possible because I always use Extrra-Time! | Sanderson | 2006-10-07 16:08:20 |
| SCM Message Digest | SCM Digest Robot | 2006-09-27 07:00:01 |
| SCM Message Digest | SCM Digest Robot | 2006-09-26 07:00:00 |
| SCM Message Digest | SCM Digest Robot | 2006-09-16 07:00:02 |
| SCM Message Digest | SCM Digest Robot | 2006-09-15 07:00:00 |
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| SCM Message Digest | SCM Digest Robot | 2006-08-28 07:00:01 |
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| SCM Message Digest | SCM Digest Robot | 2006-05-19 07:00:00 |
| SCM Message Digest | SCM Digest Robot | 2006-05-18 07:00:00 |
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| SCM Message Digest | SCM Digest Robot | 2006-05-13 07:00:00 |
| SCM Message Digest | SCM Digest Robot | 2006-05-12 07:00:00 |
| SCM Message Digest | SCM Digest Robot | 2006-05-11 07:00:00 |
| SCM Message Digest | SCM Digest Robot | 2006-05-02 07:00:00 |
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| SCM Message Digest | SCM Digest Robot | 2006-04-27 07:00:00 |
| SCM Message Digest | SCM Digest Robot | 2006-04-21 07:00:00 |
| SCM Message Digest | SCM Digest Robot | 2006-04-20 07:00:00 |
| SCM Message Digest | SCM Digest Robot | 2006-04-19 07:00:00 |
| SCM Message Digest | SCM Digest Robot | 2006-04-18 07:00:00 |
| SCM Message Digest | SCM Digest Robot | 2006-04-17 07:00:00 |
| SCM Message Digest | SCM Digest Robot | 2006-04-16 07:00:01 |
| SCM Message Digest | SCM Digest Robot | 2006-04-13 07:00:00 |
| SCM Message Digest | SCM Digest Robot | 2006-04-12 07:00:00 |
| SCM Message Digest | SCM Digest Robot | 2006-04-11 07:00:00 |
| SCM Message Digest | SCM Digest Robot | 2006-04-08 07:00:00 |
| SCM Message Digest | SCM Digest Robot | 2006-04-07 07:00:01 |
| SCM Message Digest | SCM Digest Robot | 2006-04-04 07:00:01 |
| SCM Message Digest | SCM Digest Robot | 2006-03-30 07:00:00 |
| SCM Message Digest | SCM Digest Robot | 2006-03-28 07:00:00 |
| SCM Message Digest | SCM Digest Robot | 2006-03-25 07:00:00 |
| SCM Message Digest | SCM Digest Robot | 2006-03-21 07:00:00 |
| SCM Message Digest | SCM Digest Robot | 2006-03-18 07:00:01 |
| SCM Message Digest | SCM Digest Robot | 2006-03-17 07:00:00 |
| SCM Message Digest | SCM Digest Robot | 2006-03-11 07:00:00 |
| SCM Message Digest | SCM Digest Robot | 2006-03-10 07:00:00 |
| SCM Message Digest | SCM Digest Robot | 2006-03-04 07:00:00 |
| SCM Message Digest | SCM Digest Robot | 2006-03-03 07:00:00 |
| SCM Forums will replace ADF-LIST | Olivier Visser | 2006-03-01 17:29:34 |
| Erratum to Erratum: Cosmo Disaster? | Dave Sherman | 2006-03-01 14:57:03 |
| Re: Erratum to Erratum: Cosmo Disaster? | Marcel Swart | 2006-03-01 15:17:09 |
| Erratum: Cosmo Disaster? | Dave Sherman | 2006-03-01 14:45:55 |
| COSMO disaster? | Dave Sherman | 2006-03-01 11:25:25 |
| PBE failed to calculate ScCO ? | Alvin Chang | 2006-02-21 14:41:18 |
| difficulty in SCF convergence of freq calculation | Alvin Chang | 2006-02-18 14:21:43 |
| Re: difficulty in SCF convergence of freq calculation | Jochen Autschbach | 2006-02-18 16:07:34 |
| Re: difficulty in SCF convergence of freq calculation | Marcel Swart | 2006-02-18 19:50:45 |
| --> Re: difficulty in SCF convergence of freq calculation | Alvin Chang | 2006-02-19 07:30:16 |
| --> Re: difficulty in SCF convergence of freq calculation | Stan van Gisbergen | 2006-02-20 10:05:37 |
| Current status of ADF2005 on Athlon64 machines | Reinaldo Pis Diez | 2006-02-16 17:44:35 |
| Re: Current status of ADF2005 on Athlon64 machines | Jochen Autschbach | 2006-02-16 20:04:37 |
| parallel job run on single processor | Giacomo Saielli | 2006-02-13 11:10:30 |
| Re: parallel job run on single processor | Alexei Yakovlev | 2006-02-14 14:36:34 |
| Postdoctoral Position in Computational Chemistry | Rob Stranger | 2006-02-03 02:17:35 |
| PhD and postdoc positions available in Amsterdam | Luuk Visscher | 2006-01-26 10:39:21 |
| Restrict Open shell calculation. | Shentan Chen | 2006-01-07 22:54:00 |
| plotting band structure in adf-band | Eugene Kadantsev | 2005-12-23 19:45:49 |
| Re: plotting band structure in adf-band | Stan van Gisbergen | 2005-12-29 12:04:30 |
| How to visualize molecular orbitals (MO) with gopenmol. | Yong Wang (ÍõÓÀ) | 2005-12-23 08:02:02 |
| Re: How to visualize molecular orbitals (MO) with gopenmol. | Alvin Chang | 2005-12-23 08:19:20 |
| --> Re: How to visualize molecular orbitals (MO) with MOLEKEL | Ilia Korobkov | 2005-12-23 16:17:25 |
| --> Re: How to visualize molecular orbitals (MO) with MOLEKEL | Nuno A. G. Bandeira | 2005-12-23 19:20:41 |
| --> Re: How to visualize molecular orbitals (MO) with MOLEKEL | Alvin Chang | 2005-12-24 16:20:35 |
| Thermal Enthalpies | anas.natsheh_at_email.domain.hidden | 2005-12-21 09:30:10 |
| Re: Thermal Enthalpies | Marcel Swart | 2006-01-02 16:07:19 |
| query about TDDFT with exotic potentials | Nuno A. G. Bandeira | 2005-12-20 17:39:42 |
| Re: query about TDDFT with exotic potentials | Alvin Chang | 2005-12-21 07:26:44 |
| --> Re: query about TDDFT with exotic potentials | Nuno A. G. Bandeira | 2005-12-21 15:05:11 |
| --> Re: query about TDDFT with exotic potentials | Marcel Swart | 2005-12-21 15:30:32 |
| --> Re: query about TDDFT with exotic potentials | Nuno A. G. Bandeira | 2005-12-21 15:46:07 |
| --> Re: query about TDDFT with exotic potentials | Marcel Swart | 2005-12-21 16:01:44 |
| --> Re: query about TDDFT with exotic potentials | Nuno A. G. Bandeira | 2005-12-21 16:25:22 |
| --> Re: query about TDDFT with exotic potentials | Alvin Chang | 2005-12-23 07:52:49 |
| --> Re: query about TDDFT with exotic potentials | Alvin Chang | 2005-12-23 07:37:51 |
| --> Re: query about TDDFT with exotic potentials | Marcel Swart | 2005-12-23 12:07:53 |
| --> Re: query about TDDFT with exotic potentials | Nuno A. G. Bandeira | 2005-12-21 15:31:39 |
| question about relativistic effect | Alvin Chang | 2005-11-30 12:37:16 |
| Re: question about relativistic effect | Erik van Lenthe | 2005-11-30 15:45:03 |
| dipole moment calculation | Lefteris Danos | 2005-11-24 13:23:45 |
| queue system in Pc | Lefteris Danos | 2005-11-23 13:11:13 |
| two question about fragment and corepotential respectively | Alvin Chang | 2005-11-17 14:18:07 |
| Hessian_CART and dummy atoms | Gustavo Mercier | 2005-11-13 15:43:58 |
| difficulty in Pd cluster convergence | Dylan Kershner | 2005-11-11 18:49:02 |
| Re: difficulty in Pd cluster convergence | Roar A. Olsen | 2005-11-11 20:18:40 |
| PBE in adf/band, multiplicity in adf/band | Eugene Kadantsev | 2005-11-08 20:45:52 |
| Re: PBE in adf/band, multiplicity in adf/band | Marcel Swart | 2005-11-09 11:07:13 |
| --> Re: PBE in adf/band, multiplicity in adf/band | Erik van Lenthe | 2005-11-09 11:36:06 |
| Does ADF has LDA+U ? | Alvin Chang | 2005-11-08 02:15:49 |
| Re: Does ADF has LDA+U ? | Erik van Lenthe | 2005-11-08 11:46:03 |
| --> Re: Does ADF has LDA+U ? | Alvin Chang | 2005-11-08 16:08:12 |
| GENERAL INFORMATION ON LDA+U AND FULL THEORIES | MANUEL PEREZ JIGATO | 2005-11-24 16:36:31 |
| --> Re: GENERAL INFORMATION ON LDA+U AND FULL THEORIES | Alvin Chang | 2005-11-26 04:37:59 |
| how does the "keeporbitals=nkeep" work ? | Alvin Chang | 2005-11-07 14:14:23 |
| ADF output format - MO contributions | Kris Harris | 2005-11-01 19:26:03 |
| Re: ADF output format - MO contributions | Erik van Lenthe | 2005-11-03 12:30:01 |
| How to spesify a B3LYP singular point energy calculation? | Yong Wang (ÍõÓÀ) | 2005-10-30 13:05:05 |
| Re: How to spesify a B3LYP singular point energy calculation? | Marcel Swart | 2005-10-30 20:48:30 |
| ADF UV-visible for open-shell systems | may abdelghani | 2005-10-29 12:43:23 |
| Re: ADF UV-visible for open-shell systems | Michael Seth | 2005-10-30 20:26:56 |
| adf-list@scm.com | Alvaro Trueba | 2005-10-28 18:23:42 |
| Re: adf-list@scm.com | Erik van Lenthe | 2005-10-31 09:54:47 |
| tape41 format | manueldoss_at_email.domain.hidden | 2005-10-28 10:44:22 |
| Re: tape41 format | Jochen Autschbach | 2005-10-29 00:29:27 |
| about the scratch files | Dai Zhenxiang | 2005-10-20 07:23:35 |
| Bug fix release ADF2005.01b available for download | Stan van Gisbergen | 2005-10-18 12:27:01 |
| problems with udmpkf | mañanes | 2005-10-04 09:35:31 |
| Re: problems with udmpkf | Alexei Yakovlev | 2005-10-04 11:06:42 |
| B3LYP input | Hong Li | 2005-09-30 22:13:01 |
| Re: B3LYP input | Marcel Swart | 2005-10-01 11:06:36 |
| adfview and TAPE41 file | Hong Li | 2005-09-29 22:28:48 |
| Re: adfview and TAPE41 file | Marcel Swart | 2005-09-30 09:01:58 |
| Re: Z-matrix error in IRC restarts | Masroor Ahmad | 2005-09-27 15:47:40 |
| Z-matrix error in IRC restarts | Masroor Ahmad | 2005-09-27 14:46:04 |
| post-doct position | Carles Bo | 2005-09-19 13:47:58 |
| fragment calculation from xray coordinates | ldoerrer | 2005-09-19 02:17:32 |
| Re: fragment calculation from xray coordinates | Marcel Swart | 2005-09-19 09:24:04 |
| Memory crash NMR/EPR | Henning Heiberg-Andersen | 2005-09-16 11:26:10 |
| Re: Memory crash NMR/EPR | Stan van Gisbergen | 2005-09-16 11:30:32 |
| ADF version 2005 released - announcement from SCM | Stan van Gisbergen | 2005-08-26 16:04:16 |
| ADF version 2005 released - announcement from SCM | Stan van Gisbergen | 2005-08-26 16:04:16 |
| Non-aufbau SCF in geometry optimization | Henning Heiberg-Andersen | 2005-08-24 12:01:43 |
| Solutions with partially occupied orbitals | Yong Wang (ÍõÓÀ) | 2005-08-23 02:42:36 |
| Re: Solutions with partially occupied orbitals | Stan van Gisbergen | 2005-08-23 10:34:04 |
| Geometry optimization of ferrous-porphyrin system failed: WARNING: BAD FIT | Yong Wang (ÍõÓÀ) | 2005-08-23 01:27:26 |
| Re: Geometry optimization of ferrous-porphyrin system failed: WARNING: BAD FIT | Stan van Gisbergen | 2005-08-23 10:24:11 |
| ADF2005 workshop at ACS meeting and seminar in Philadelphia | Stan van Gisbergen | 2005-08-22 10:09:56 |
| Single point calculation Error in ADF RUN | Wang Bingwu | 2005-08-21 12:07:29 |
| Re: Single point calculation Error in ADF RUN | Marcel Swart | 2005-08-22 09:30:21 |
| how to customize my ADF run environment. | Yong Wang (ÍõÓÀ) | 2005-08-17 02:02:57 |
| Re: how to customize my ADF run environment. | Alexei Yakovlev | 2005-08-17 16:14:32 |
| Errors runing ADF using MPI on a cluster | Y. Huang | 2005-08-15 23:21:32 |
| Re: Errors runing ADF using MPI on a cluster | Alexei Yakovlev | 2005-08-16 10:09:26 |
| --> Re: Errors runing ADF using MPI on a cluster | Y. Huang | 2005-08-16 16:22:50 |
| --> Re: Errors runing ADF using MPI on a cluster | Y. Huang | 2005-08-17 17:42:16 |
| --> Re: Errors runing ADF using MPI on a cluster | Y. Huang | 2005-08-18 21:01:50 |
| Geometry Optimisation and Single Point | Adam Sykes | 2005-08-09 02:20:14 |
| Re: Geometry Optimisation and Single Point | Marcel Swart | 2005-08-09 10:06:55 |
| Re: Geometry Optimisation and Single Point | Alexei Yakovlev | 2005-08-09 10:21:57 |
| where could I get the wonderful ASF program? | Yong Wang (ÍõÓÀ) | 2005-08-08 12:12:50 |
| RE: where could I get the wonderful ASF program? | Alain Borel | 2005-08-08 13:05:16 |
| ADF interface for AKIRA and SNF codes for frequency calculations | Stan van Gisbergen | 2005-07-25 13:28:09 |
| Postdoctoral Position in Winnipeg, MB, Canada (search reopened) | H. Georg Schreckenbach | 2005-07-12 19:28:27 |
| Re: hybrid and meta-gga calculations | Nuno A. G. Bandeira | 2005-07-05 00:12:01 |
| hybrid and meta-gga calculations | Iftimie Radu Ion | 2005-07-04 23:57:35 |
| CIO ERROR | Xia Liu | 2005-07-04 23:42:56 |
| Why TDDFT can calculate S1 excited state? | Xia Liu | 2005-06-27 18:28:23 |
| Re: Why TDDFT can calculate S1 excited state? | Marcel Swart | 2005-06-27 18:37:40 |
| AOMix-CDA: analysis of charge transfer and polarization | S.I.Gorelsky | 2005-06-10 02:10:38 |
| occupation problem | PETIT-Laurence | 2005-06-08 11:03:12 |
| Re: occupation problem | DCC9000 | 2005-06-08 14:27:14 |
| SAOP calculations | Maximiliano Segala | 2005-06-02 22:28:07 |
| Re: SAOP calculations | Marcel Swart | 2005-06-20 09:27:21 |
| --> Some trouble with restart | Espen Tangen | 2005-06-27 10:45:27 |
| hfexchange | john mcgrady | 2005-06-01 21:35:51 |
| Re: hfexchange | Marcel Swart | 2005-06-01 21:52:43 |
| Using DENSF | DCC9000 | 2005-05-29 21:29:46 |
| Re: Using DENSF | Marcel Swart | 2005-05-30 10:20:27 |
| RE: A question about geometry optimization. | Li, Jun | 2005-05-26 18:24:38 |
| General ADF Question. | Mathew M. Maye | 2005-05-24 22:17:22 |
| Re: General ADF Question. | Marcel Swart | 2005-05-25 09:15:40 |
| --> A question about geometry optimization. | DCC9000 | 2005-05-26 17:55:13 |
| Followup on calculating (hyper-)polarizabilities | Mike Drummond | 2005-05-24 21:28:58 |
| how to get the energy term from ADF outfile? | YH KAN | 2005-05-18 14:32:44 |
| Re: how to get the energy term from ADF outfile? | Marcel Swart | 2005-05-18 14:46:44 |
| (graphic) visualization of BAND simulations | matteo.tusa_at_email.domain.hidden | 2005-05-10 17:28:58 |
| (graphic) visualization of BAND data | matteo.tusa_at_email.domain.hidden | 2005-05-10 17:17:49 |
| computing UV-spectra | Coussens, Betty | 2005-05-02 12:04:45 |
| Visualization of ADF outputs | Grigoriy Zhurko | 2005-04-29 19:21:00 |
| Post-doc Advert | Hazel Cox | 2005-04-21 19:02:39 |
| postdoc position available at MSU, Bozeman, MT | Robert K. Szilagyi | 2005-04-20 22:29:12 |
| On Calculating Hyperpolarizabilities | Mike Drummond | 2005-04-11 20:35:54 |
| Re: On Calculating Hyperpolarizabilities | Stan van Gisbergen | 2005-04-12 12:33:56 |
| Creating atoms with higher nuclear charge | Espen Tangen | 2005-04-12 17:19:22 |
| How to get beta-spin the tape41-file | Espen Tangen | 2005-04-27 12:05:44 |
| Re: Child node license problem | Ilia Korobkov | 2005-04-06 17:58:37 |
| Child nodes license problem? | Ilia Korobkov | 2005-04-05 17:25:30 |
| 11th International Conference on the Applications of Density Functional Theory in Chemistry and Physics (DFT2005) | Pierre-Yves Morgantini | 2005-04-01 15:39:07 |
| PhD studentship | john mcgrady | 2005-03-31 17:27:57 |
| total bond energies | Els van Besien | 2005-03-18 15:26:48 |
| Mac OS X ADF-GUI module with beta | Lindsay Roy | 2005-03-16 00:10:50 |
| Mac OSX SAOP functional error | Lindsay | 2005-03-04 04:31:33 |
| adf pvm dual Xeon shm Linux box | Gustavo Mercier | 2005-03-02 14:40:50 |
| Re: adf pvm dual Xeon shm Linux box | Marcel Swart | 2005-03-02 16:37:32 |
| spin-orbit ZORA | H. Georg Schreckenbach | 2005-02-10 20:44:16 |
| "inconsistent merge of edges. HULL32" | Jean-Marie Mouesca | 2005-02-08 13:49:57 |
| Re: "inconsistent merge of edges. HULL32" | Masroor Ahmad | 2005-02-09 16:28:02 |
| --> Re: "inconsistent merge of edges. HULL32" | Stan van Gisbergen | 2005-02-10 10:03:26 |
| --> Spin density plots | Espen Tangen | 2005-02-23 15:42:44 |
| --> Re: "inconsistent merge of edges. HULL32" | Marcel Swart | 2005-02-10 10:40:59 |
| Geometry optimation problem | Wang Bingwu | 2005-01-27 03:26:16 |
| Re: Geometry optimation problem | Marcel Swart | 2005-01-27 17:00:56 |
| Replacing hydrogen with an electron | Michael C N Enever | 2005-01-14 20:46:34 |
| New error, not seen before | Espen Tangen | 2005-01-07 10:52:13 |
| Re: New error, not seen before | Alexei Yakovlev | 2005-01-07 15:10:56 |
| Forces | car.cardenas | 2005-01-04 15:10:09 |
| problems with use of SICOEP | Jose C. Conesa | 2004-12-30 13:49:16 |
| Re: problems with use of SICOEP | Erik van Lenthe | 2005-01-07 14:28:13 |
| SAOP and B88P86 orbital ordering | Irina Novozhilova | 2004-12-27 23:13:48 |
| Re: SAOP and B88P86 orbital ordering | Marcel Swart | 2004-12-28 09:45:39 |
| Chemcraft | Nuno A. G. Bandeira | 2004-12-27 18:31:56 |
| Fock matrix | dlichten_at_email.domain.hidden | 2004-12-18 07:18:51 |
| COSMO options | Alessandro Bagno | 2004-12-14 09:16:40 |
| bad fit and optimization | Yi LUO | 2004-12-03 07:19:54 |
| NMR MO analysis problem | Helene Dinsdale | 2004-11-19 13:45:52 |
| Re: NMR MO analysis problem | Erik van Lenthe | 2004-11-22 15:09:28 |
| scf convergence | Els van Besien | 2004-11-09 15:43:01 |
| Re: scf convergence | Jonas Haller | 2004-12-09 17:46:24 |
| Orbitalplot | Nuno A. G. Bandeira | 2004-11-08 19:01:36 |
| Fw: ADFrom£¡ | GuanWei | 2004-11-08 01:48:41 |
| forces on atoms | Carlos Cárdenas | 2004-11-11 13:22:44 |
| --> How to get the coordinate file out of a calculation | Espen Tangen | 2004-11-11 23:01:21 |
| --> Re: How to get the coordinate file out of a | Olivier Visser | 2004-11-12 17:17:02 |
| The Coulomb potential shown by ADFview | Henning Heiberg-Andersen | 2004-11-02 15:37:05 |
| spin density with densf? | dlichten_at_email.domain.hidden | 2004-10-30 08:27:23 |
| Re: spin density with densf? | Stan van Gisbergen | 2004-10-30 18:28:01 |
| --> Molekel | Espen Tangen | 2004-11-04 16:20:39 |
| --> Re: Molekel | Alexei Yakovlev | 2004-11-04 17:22:51 |
| --> Re: Molekel | Marcel Swart | 2004-11-05 09:48:47 |
| about NBO analysis | Wang Bingwu | 2004-10-27 09:00:50 |
| what does these messages mean? | Espen Tangen | 2004-12-08 11:04:31 |
| NO TRANSFORMATION FOUND | Els van Besien | 2004-10-25 11:36:55 |
| Re: NO TRANSFORMATION FOUND | Marcel Swart | 2004-10-25 13:31:09 |
| How to get the file for the input of NBO analysis | wangbw | 2004-10-25 06:04:40 |
| Re: How to get the file for the input of NBO analysis | Stan van Gisbergen | 2004-10-25 08:30:14 |
| Re: DIRECT algorithm | wangguo | 2004-10-22 03:59:31 |
| DIRECT algorithm | wangguo | 2004-10-21 13:17:07 |
| Postdoctoral Position in Winnipeg, Canada | H. Georg Schreckenbach | 2004-10-20 23:12:05 |
| hyperpolarizabilities calculations | dwyuan_at_email.domain.hidden | 2004-10-17 04:54:57 |
| "NO INDEPENDED BASIS PNTGRP" error | Grigory Shamov | 2004-10-15 22:00:48 |
| Postdoct position at ICIQ, Tarragona, Spain | Carles Bo | 2004-10-14 10:40:05 |
| (no subject) | Elena Shulakova | 2004-10-13 15:10:40 |
| 11th International Conference on the Applications of Density Functional Theory in Chemistry and Physics (DFT2005) | Pierre-Yves Morgantini | 2004-10-13 14:10:35 |
| third harmonic generation | dwyuan_at_email.domain.hidden | 2004-10-13 02:45:04 |
| Re: third harmonic generation | Stan van Gisbergen | 2004-10-13 08:38:38 |
| --> Re: third harmonic generation | Lasse Jensen | 2004-10-13 18:27:39 |
| RE: Opteron | Alexei Yakovlev | 2004-10-03 16:24:10 |
| Opteron | wangguo | 2004-10-03 13:32:06 |
| Volunteer needed for testing new, fast ADF executable on Opteron cluster | Stan van Gisbergen | 2004-09-29 17:57:08 |
| Free trial for improved visualization modules in ADF-GUI | Stan van Gisbergen | 2004-09-23 15:54:49 |
| Energy calculation with SAOP | Maximiliano Segala | 2004-09-15 19:13:31 |
| Too many points for DENSF | Henning Heiberg-Andersen | 2004-09-14 16:24:43 |
| Re: Too many points for DENSF | Stan van Gisbergen | 2004-09-16 13:24:54 |
| Metagga list and total bonding energy | Juan María García Lastra | 2004-09-08 19:40:22 |
| Metagga list and total bonding energy | Juan María García Lastra | 2004-09-08 19:33:35 |
| Re: Metagga list and total bonding energy | Stan van Gisbergen | 2004-09-09 11:52:14 |
| help | DingWang Yuan | 2004-08-17 04:39:08 |
| Re: help | Henning Heiberg-Andersen | 2004-09-06 16:11:55 |
| RE: ADF, point groups and large molecules | Li, Jun | 2004-09-03 19:59:47 |
| RE: ADF, point groups and large molecules | Henning Heiberg-Andersen | 2004-09-06 16:21:48 |
| RE: ADF, point groups and large molecules | Li, Jun | 2004-09-06 22:19:14 |
| ADF, point groups and large molecules | Henning Heiberg-Andersen | 2004-09-03 19:47:44 |
| Re: ADF, point groups and large molecules | Marcel Swart | 2004-09-03 21:49:03 |
| --> Re: ADF, point groups and large molecules | Henning Heiberg-Andersen | 2004-09-14 09:04:54 |
| Occupation numbers | Henning Heiberg-Andersen | 2004-09-03 14:02:38 |
| vacant chair Theoretical Chemistry Groningen | Ria Broer | 2004-09-01 11:55:29 |
| QM/MM force fields | Henning Heiberg-Andersen | 2004-08-30 16:09:50 |
| The charge of excited state | yan qi | 2004-08-27 07:56:33 |
| Alternates soln's to file size limit | Kris Harris | 2004-08-26 21:56:25 |
| Re: Alternates soln's to file size limit | Stan van Gisbergen | 2004-08-27 08:36:14 |
| numerical integration | PENKA FOWE Emmanuel | 2004-08-26 10:55:09 |
| The charge of the excitated state | yan qi | 2004-08-23 02:44:38 |
| vacant chair Theoretical Chemistry in Groningen | Ria Broer | 2004-08-11 15:30:59 |
| irc | Yi LUO | 2004-08-09 13:37:51 |
| ADF-List: Sign of hyperpolarizabilities | Lefteris Danos | 2004-08-06 18:27:00 |
| Re: ADF-List: Sign of hyperpolarizabilities | Marcel Swart | 2004-08-06 22:06:18 |
| --> Re: ADF-List: Sign of hyperpolarizabilities | Lefteris Danos | 2004-08-09 11:21:46 |
| Computational Chemistry Workshop in Chile | Ramiro Arratia | 2004-08-05 18:24:26 |
| proper use of stoll option? | Gustavo Mercier | 2004-07-23 02:32:17 |
| Converged Problem | Wei Haiyan | 2004-07-18 04:47:17 |
| Résumé Courriels Bloqués (VIRUS) | VirusInformation | 2004-07-08 05:02:16 |
| Returned mail: see transcript for details | Mail Delivery Subsystem | 2004-07-07 10:34:29 |
| optimization problem of compound with symmetry C3 | yan qi | 2004-07-07 09:37:10 |
| Re: optimization problem of compound with symmetry C3 | Stan van Gisbergen | 2004-07-07 10:27:32 |
| biradical | ALBERT POATER TEIXIDOR | 2004-08-13 19:50:43 |
| --> biradical | ALBERT POATER TEIXIDOR | 2004-08-13 19:52:55 |
| --> Re: biradical | Charles Edwin Webster | 2004-08-13 22:02:27 |
| hi | DingWang Yuan | 2004-07-12 14:17:35 |
| Hyperfine coupling constants | Yuming Sun | 2004-06-23 12:20:15 |
| Second hyperpolarizablities | DingWang Yuan | 2004-06-29 16:02:29 |
| Re: Second hyperpolarizablities | Stan van Gisbergen | 2004-06-23 08:45:38 |
| SO-wavefunction.. | vetere_at_email.domain.hidden | 2004-06-22 18:06:10 |
| Re: SO-wavefunction.. | Erik van Lenthe | 2004-06-23 10:34:31 |
| Reference for NQCC needed | Josef W. Zwanziger | 2004-06-10 16:45:36 |
| Re: Reference for NQCC needed | Erik van Lenthe | 2004-06-11 11:33:07 |
| No print MetaGGA energy? | Wei Haiyan | 2004-06-09 03:37:16 |
| Re: No print MetaGGA energy? | Stan van Gisbergen | 2004-06-09 09:04:09 |
| --> Re: No print MetaGGA energy? | Jochen Autschbach | 2004-06-09 20:58:42 |
| Postdoctoral position in Computational Chemistry | Jochen Autschbach | 2004-06-07 17:12:03 |
| logfile update | Kirk Feindel | 2004-06-04 18:27:32 |
| Problem with ADF2004 | Masroor Ahmad | 2004-06-08 15:13:33 |
| --> Re: Problem with ADF2004 | Erik van Lenthe | 2004-06-08 17:32:40 |
| ADF and fitting charges to MEP | Gustavo Mercier | 2004-06-03 03:13:20 |
| Re: ADF and fitting charges to MEP | Marcel Swart | 2004-06-17 15:39:43 |
| Pipe broken | Yuming Sun | 2004-05-31 01:59:53 |
| Re: pipe broken | Stan van Gisbergen | 2004-06-03 09:19:49 |
| Fw: WORKSHOP IN CHILE | Ramiro Arratia | 2004-05-28 23:58:42 |
| ADF version 2004 released - announcement from SCM | Stan van Gisbergen | 2004-05-25 12:10:47 |
| MM_calculations_with_ADF | Jordi Carbó | 2004-05-19 17:51:26 |
| Re: MM_calculations_with_ADF | Marcel Swart | 2004-05-19 18:10:45 |
| How to compare the calculated A-tensors with experiment | Yuming Sun | 2004-05-17 02:02:14 |
| Again Metagga and slaterdeterminants | Juan María García Lastra | 2004-05-12 19:40:57 |
| Re: Again Metagga and slaterdeterminants | Marcel Swart | 2004-05-12 22:48:17 |
| Metagga and Slaterdeterminants | PENKA FOWE Emmanuel | 2004-05-12 13:35:13 |
| Metagga and slaterdeterminants | Juan María García Lastra | 2004-05-12 13:24:46 |
| Re: Metagga and slaterdeterminants | Marcel Swart | 2004-05-12 15:40:47 |
| Hyperpolarisability values | Lefteris Danos | 2004-05-11 16:38:59 |
| Hyperpolarisability values | Lefteris Danos | 2004-05-11 16:38:59 |
| Re: Hyperpolarisability values | Stan van Gisbergen | 2004-05-12 08:24:48 |
| Possible trouble with ADF-BAND Lattice Statement | Josef W. Zwanziger | 2004-05-10 16:26:06 |
| Gradients in QMMM job | Reinaldo Pis Diez | 2004-05-10 12:09:31 |
| Re: Gradients in QMMM job | Marcel Swart | 2004-05-10 15:31:28 |
| Mulliken labels | Jason Sonnenberg | 2004-05-07 02:09:27 |
| Fragment efficiency | Josef W. Zwanziger | 2004-04-29 14:08:55 |
| Tb basis set-4f shell in core | LINDSAY!!! | 2004-04-26 18:29:12 |
| Problems with SCF convergence in calculations with lanthanides | Simone Tomasi | 2004-04-23 18:33:05 |
| Linear Transit vs Intrinsic Reaction Coordinate | Michael Drummond | 2004-04-18 20:30:17 |
| Re: Linear Transit vs Intrinsic Reaction Coordinate | Ben Herbert | 2004-04-18 23:09:53 |
| zwitterionic molecules | Irina Novozhilova | 2004-04-16 21:32:26 |
| Postdoctoral Position | Stuart Macgregor | 2004-09-10 09:59:55 |
| --> List of all MO´s | Espen Tangen | 2004-09-13 17:00:05 |
| --> Re: List of all MO´s | Marcel Swart | 2004-09-13 20:56:29 |
| double-group symmetry information | Yinghua Shen | 2004-04-16 07:19:38 |
| Re: double-group symmetry information | Ramiro Arratia | 2004-04-16 14:43:22 |
| zwitterionic molecules | Irina Novozhilova | 2004-04-15 21:51:44 |
| how to get Ru(II) S=0.5 low spin state? | Wei Haiyan | 2004-04-12 16:02:02 |
| Re: how to get Ru(II) S=0.5 low spin state? | Masroor Ahmad | 2004-04-13 16:41:49 |
| error in frequencies run | Wadepohl | 2004-04-05 16:48:03 |
| 3-year Postdoc position in Groningen | Paul L. de Boeij | 2004-03-29 10:44:37 |
| (no subject) | Mihail Atanasov | 2004-03-25 21:03:32 |
| Re: Spin-Orbit coupling SFO analysis | Erik van Lenthe | 2004-03-26 10:02:24 |
| SWizard update | S.I.Gorelsky | 2004-03-25 20:23:07 |
| excitation energies | Karine Costuas | 2004-03-25 15:41:06 |
| Scaled ZORA energy correction | gas5x_at_email.domain.hidden | 2004-03-22 17:38:00 |
| Re: Scaled ZORA energy correction | Erik van Lenthe | 2004-03-23 10:00:13 |
| Scaled ZORA energy correction | Grigory Shamov | 2004-03-22 17:06:46 |
| MAXMEMORYUSAGE Keyword | Ben Herbert | 2004-03-22 16:05:43 |
| Re: MAXMEMORYUSAGE Keyword | Marcel Swart | 2004-03-22 21:38:02 |
| --> Re: MAXMEMORYUSAGE Keyword | Peter Stol | 2004-03-23 10:29:19 |
| Re: matrix output | bingwuwang | 2004-03-22 10:31:12 |
| matrix output | bingwuwang | 2004-03-22 09:49:08 |
| compiling ADF2.3 on linux? | Wenge Han | 2004-03-16 00:45:08 |
| Re: compiling ADF2.3 on linux? | Jochen Autschbach | 2004-03-16 15:57:25 |
| --> updated AOMix-CDA | S.I.Gorelsky | 2005-02-01 18:20:35 |
| ERROR 4. POLYHE | Laura Michelsen | 2004-03-15 10:21:57 |
| Re: ERROR 4. POLYHE | Stan van Gisbergen | 2004-03-15 19:01:24 |
| Optimization before Response calculation | Yuming Sun | 2004-03-12 03:57:00 |
| Re: Optimization before Response calculation | Marcel Swart | 2004-03-12 09:21:33 |
| The result of TD-DFT | yan qi | 2004-03-11 09:48:30 |
| Error | Jason DAcchioli | 2004-03-10 21:15:59 |
| MPICH: p4_error Could not gethostbyname | Jordi Carbo | 2004-03-09 11:27:53 |
| (Hyper) Polarizabilities | yan qi | 2004-03-07 04:39:24 |
| Re: (Hyper) Polarizabilities | Stan van Gisbergen | 2004-03-08 09:42:22 |
| DELETE previous mail from today, supposedly from swart@chem.vu.nl | Marcel Swart | 2004-03-05 14:07:37 |
| i want to get ASF program | Wei Haiyan | 2004-02-28 08:25:58 |
| lanthanium | vetere_at_email.domain.hidden | 2004-02-25 16:18:45 |
| Re: lanthanium | Erik van Lenthe | 2004-03-02 10:52:42 |
| Geometry optimization troubles | Josef W. Zwanziger | 2004-02-24 20:31:31 |
| fractional occupations and esr properties. | Valentina VETERE | 2004-02-19 15:44:27 |
| Re: fractional occupations and esr properties. | Erik van Lenthe | 2004-02-20 10:38:22 |
| --> line 132: 26840 Segmentation fault | Maximiliano Segala | 2004-02-26 21:59:50 |
| --> Re: line 132: 26840 Segmentation fault | Stan van Gisbergen | 2004-02-27 08:55:25 |
| occupation in an unrestricted fragment | erika | 2004-02-17 12:02:15 |
| ESR | Yuming Sun | 2004-02-16 07:22:37 |
| Re: ESR | Marcel Swart | 2004-02-16 08:39:52 |
| File error | Jason DAcchioli | 2004-02-14 04:31:59 |
| Re: File error | Marcel Swart | 2004-02-16 08:43:31 |
| ADF and network | Maximiliano Segala | 2004-02-06 23:31:55 |
| Re: ADF and network | Erik van Lenthe | 2004-02-09 18:17:30 |
| SYMMETRY values? | Josef W. Zwanziger | 2004-02-03 17:14:47 |
| Re: SYMMETRY values? | Stan van Gisbergen | 2004-02-03 17:48:39 |
| Re: SYMMETRY values? | Jochen Autschbach | 2004-02-03 18:41:00 |
| geometry optimization | Karine Costuas | 2004-02-02 11:26:48 |
| Re: geometry optimization | Marcel Swart | 2004-02-02 13:07:02 |
| Re: geometry optimization | Stan van Gisbergen | 2004-02-17 18:19:50 |
| (job available) | K. Anderson | 2004-01-22 22:14:19 |
| Workshop in Chile | Ramiro Arratia | 2004-01-22 21:36:57 |
| TiO2 k-points | Iordanova, Nedialka I (Nellie) | 2004-01-16 20:26:49 |
| print ovlbas | Masroor Ahmad | 2004-01-15 17:02:19 |
| Graduate student positions in Winnipeg, MB, Canada | H. Georg Schreckenbach | 2004-01-14 22:36:36 |
| missing kidxx (2) | Masroor Ahmad | 2004-01-14 13:21:01 |
| missing kidxx | Masroor Ahmad | 2004-01-14 13:12:49 |
| QTENS and ADF-BAND | Josef W. Zwanziger | 2004-01-13 21:44:54 |
| unexpected spin Mulliekn populations | Wei Haiyan | 2004-01-12 07:27:21 |
| g-tensor calculations in presence of external field? | Alex Angerhofer | 2004-01-09 04:40:09 |
| occupations | Irina Novozhilova | 2004-01-05 19:09:32 |
| Re: occupations | Irina Novozhilova | 2004-01-05 20:15:53 |
| [ About Ionization Eergy] | Masroor Ahmad | 2004-01-04 14:30:14 |
| How to calculate the reduction potential? | Yuming Sun | 2004-01-04 12:35:20 |
| About Ionization Eergy | Masroor Ahmad | 2004-01-04 14:29:06 |
| question about spin-orbit coupling calculation | Wang Mingwei | 2003-12-31 11:12:47 |
| relativistic effect | Yinghua Shen | 2003-12-19 04:21:20 |
| Job opening at SCM for Scientific Software Developer | Stan van Gisbergen | 2003-12-18 17:36:37 |
| Becke-Perdew vs. BP86 | Marcel Swart | 2003-12-18 16:21:38 |
| Time-Dependent Density-Functional Theory: Prospects and Applications | Fernando Nogueira | 2003-12-09 13:13:13 |
| Digits for geometry | Yinghua Shen | 2003-12-10 01:59:36 |
| Re: Digits for geometry | Marcel Swart | 2003-12-10 09:03:13 |
| --> option for STO in BAND | MANUEL PEREZ JIGATO | 2003-12-12 13:56:47 |
| Postdoctoral Fellowships | Ramiro Arratia | 2003-12-04 18:45:33 |
| Double-group symmetry | Maximiliano Segala | 2003-12-04 18:22:28 |
| Re: Double-group symmetry | Ramiro Arratia | 2003-12-04 19:25:30 |
| --> Positive HOMO values | Masroor Ahmad | 2003-12-05 11:21:44 |
| --> How to correctly specify SAOP input? | Masroor Ahmad | 2003-12-09 16:20:51 |
| Calgary Ph.D. studentships in computational chemistry | Tom Ziegler | 2003-12-02 19:49:23 |
| C2 symmetry | Irina Novozhilova | 2003-12-02 23:10:25 |
| No apparent progress in computation | Henning Heiberg-Andersen | 2003-11-26 11:05:38 |
| Block Length | Juan María García Lastra | 2003-11-24 20:42:55 |
| Block Length | Juan María García Lastra | 2003-11-24 20:41:23 |
| Re: Block Length | Stan van Gisbergen | 2003-11-25 11:11:35 |
| maxmemoryusage | Jardillier Nicolas | 2003-11-24 15:59:25 |
| about memory | Jardillier Nicolas | 2003-11-24 11:13:37 |
| Re: about memory | Stan van Gisbergen | 2003-11-25 12:29:22 |
| big calcul | Jardillier Nicolas | 2003-11-21 12:24:33 |
| Re: big calcul | Stan van Gisbergen | 2003-11-25 12:23:46 |
| INCONSISTENCY ROTPLG | Yinghua Shen | 2003-11-19 06:47:03 |
| Re: INCONSISTENCY ROTPLG | Stan van Gisbergen | 2003-11-19 09:02:30 |
| QMMM frequencies | Karine Costuas | 2003-11-18 09:43:13 |
| Re: QMMM frequencies | Marcel Swart | 2003-11-18 11:32:37 |
| adfview errors | DingWang Yuan | 2003-11-14 04:38:04 |
| Extra DFT term (g_xc) too large? | Lefteris Danos | 2003-11-13 16:32:20 |
| Re: Extra DFT term (g_xc) too large? | Stan van Gisbergen | 2003-11-14 09:13:12 |
| RV: Problems with SAOP | Juan María García Lastra | 2003-11-13 15:51:05 |
| RV: Problems with SAOP | Juan María García Lastra | 2003-11-13 15:10:53 |
| Unusual output | Jason DAcchioli | 2003-11-11 22:47:21 |
| Optimization procedures | C.A.Sams | 2003-11-10 12:40:27 |
| ADF on AMD-Athlon hardware | Wadepohl | 2003-11-07 10:15:08 |
| is there anyone who can give me an input file for PDOS calculation? | Bin Deng | 2003-11-06 05:58:33 |
| processors, benchmarks: summary | H. Georg Schreckenbach | 2003-11-03 17:53:35 |
| CIO_ERROR | Bin Deng | 2003-11-02 04:22:40 |
| Re: CIO_ERROR | Stan van Gisbergen | 2003-11-03 10:34:17 |
| processors benchmarks etc. | H. Georg Schreckenbach | 2003-10-31 19:03:28 |
| Re: processors benchmarks etc. | Stan van Gisbergen | 2003-11-03 10:23:12 |
| Re: processors benchmarks etc. | Drew McCormack | 2003-10-31 22:39:29 |
| CIO_ERROR | chiara.maccato | 2003-10-20 11:02:41 |
| Re: query on linear dependence of fit functions | MANUEL PEREZ JIGATO | 2003-10-28 09:15:09 |
| --> Re: query on linear dependence of fit functions | Roar A. Olsen | 2003-10-28 12:06:57 |
| segmentation fault | Masroor Ahmad | 2003-10-23 23:27:23 |
| Re: segmentation fault | Stan van Gisbergen | 2003-10-23 15:56:04 |
| Memory error | Espen Tangen | 2003-10-22 14:10:16 |
| Re: Memory error | Marcel Swart | 2003-10-22 15:45:37 |
| TOO MANY VARIABLES. INPVAR | Ducéré Jean-Marie | 2003-10-15 14:48:45 |
| Re: TOO MANY VARIABLES. INPVAR | Marcel Swart | 2003-10-15 16:34:39 |
| --> MO analysis | Herr Sonnenberg | 2003-10-17 20:43:46 |
| --> Re: MO analysis | Marcel Swart | 2003-10-18 09:49:33 |
| question about deta SCF method | bingwuwang | 2003-10-15 11:07:36 |
| how to interchange two orbitals | bingwuwang | 2003-10-15 10:48:08 |
| spin-orbit | Mohamed Zbiri | 2003-10-14 10:20:15 |
| Irreducible representations in double-group symmetry | Maximiliano Segala | 2003-10-14 15:25:05 |
| problem with threads in parallel run | MANUEL PEREZ JIGATO | 2003-10-14 09:43:36 |
| Mayer's bond order | Irina Novozhilova | 2003-10-08 19:00:01 |
| A question about Mayer's bond index | wangbw | 2003-10-08 16:18:48 |
| Re: A question about Mayer's bond index | Nuno A. G. Bandeira | 2003-10-08 17:36:53 |
| --> Re: A question about Mayer's bond index | Nuno A. G. Bandeira | 2003-10-09 17:33:49 |
| Re: A question about Mayer's bond index | Stan van Gisbergen | 2003-10-09 10:41:00 |
| --> Re: A question about Mayer's bond index | Nuno A. G. Bandeira | 2003-10-09 17:22:14 |
| print Smat | Irina Novozhilova | 2003-10-06 22:42:05 |
| A qustion about possible NBO analysis in ADF | wangbw | 2003-10-06 15:33:53 |
| Re: A qustion about possible NBO analysis in ADF | Stan van Gisbergen | 2003-10-06 17:04:22 |
| Question about B3LYP | bingwuwang | 2003-10-06 09:12:13 |
| Re: Question about B3LYP | Stan van Gisbergen | 2003-10-06 11:50:26 |
| NBO within ADF | Luigi Cavallo | 2003-09-19 18:30:16 |
| Re: NBO within ADF | Stan van Gisbergen | 2003-09-22 17:48:05 |
| --> Re: Re: NBO within ADF | Nuno A. G. Bandeira | 2003-09-22 20:06:51 |
| --> Re: Re: NBO within ADF | Stan van Gisbergen | 2003-09-23 12:57:56 |
| "SPHERE TOO LARGE" | Henning Heiberg-Andersen | 2003-09-19 10:46:10 |
| how input k-point in BAND | cslin | 2003-09-06 05:40:49 |
| DIIS in Geometry Optimization | Masroor Ahmad | 2003-09-08 13:06:56 |
| --> Re: DIIS in Geometry Optimization | Drew McCormack | 2003-09-08 14:16:43 |
| --> Re: DIIS in Geometry Optimization | Marcel Swart | 2003-09-08 14:22:48 |
| --> About Optim. step report | Masroor Ahmad | 2003-09-18 09:59:32 |
| --> Re: About Optim. step report | Drew McCormack | 2003-09-18 11:57:17 |
| ask for questions | ¹ØÍþ | 2003-09-02 15:19:49 |
| Conversion from CML format | Ichiro Nagano | 2003-08-25 05:16:35 |
| Re: Conversion from CML format | Henry Chermette | 2003-08-25 08:38:04 |
| Visualization for ADF-BAND | Lindsay Roy | 2003-08-25 19:56:56 |
| --> Re: Visualization for ADF-BAND | Jan-Willem Handgraaf | 2003-08-27 09:59:08 |
| Internal list of elements | Espen Tangen | 2003-08-27 15:43:03 |
| BAND-tddft for 2-dimensional slabs (surfaces) | MANUEL PEREZ JIGATO | 2003-08-20 08:36:56 |
| ADF problem | Yinghua Shen | 2003-08-19 19:51:41 |
| Theoretical studies of Ziegler-Natta catalysts in Calgary | Tom Ziegler | 2003-08-19 16:56:32 |
| UV-Vis Spectra | Patrick Crewdson | 2003-08-19 16:47:55 |
| Re: UV-Vis Spectra | Stan van Gisbergen | 2003-08-19 17:37:41 |
| --> Re: UV-Vis Spectra | S.I.Gorelsky | 2004-01-21 03:11:39 |
| Question about Basis Sets | Sebas | 2003-08-18 05:40:10 |
| Re: Question about Basis Sets | Stan van Gisbergen | 2003-08-18 09:00:58 |
| Re: Question about Basis Sets | Marcel Swart | 2003-08-18 09:10:40 |
| Postdoctoral Position in Winnipeg, Manitoba, Canada | H. Georg Schreckenbach | 2003-08-13 18:36:31 |
| optmize the excited state structure | cslin | 2003-08-13 14:06:43 |
| Re: optmize the excited state structure | Michael Atanasov | 2003-08-14 09:44:28 |
| TDDFT with Band | Dr Adam Bridgeman | 2003-08-12 23:51:37 |
| RE: Question about TDDFT | Li, Jun | 2003-08-12 19:49:48 |
| Re: Question about TDDFT | Charles Edwin Webster | 2003-08-12 20:05:12 |
| RE: Question about TDDFT | kiran boggavarapu | 2003-08-12 20:33:40 |
| (no subject) | Mariela Finetti | 2003-08-12 18:37:51 |
| Question about TDDFT | Yinghua Shen | 2003-08-12 05:26:33 |
| (no subject) | Theodoor de Jong | 2003-08-11 16:34:25 |
| Re: which is the closest XC functional to BLYP in Gaussian98 | Marcel Swart | 2003-08-12 17:25:52 |
| (job) Senior Drug Discovery Applications Scientist - New York | Work Wonders Staffing | 2003-08-08 20:06:55 |
| Gradient is not reproduced | Masroor Ahmad | 2003-08-07 12:03:08 |
| Organic anions and diffuse functions | Jason DAcchioli | 2003-08-07 00:58:30 |
| COSMO and FRAGMENTS APPROACH | Els van Besien | 2003-07-25 10:08:29 |
| Orbital localization | Nuno A. G. Bandeira | 2003-07-23 05:03:49 |
| Re: Orbital localization | Jochen Autschbach | 2003-07-29 15:26:19 |
| BLYP functional in ADF | Irina Novozhilova | 2003-07-15 18:49:22 |
| FRAGMENTS APPROACH | Els van Besien | 2003-07-15 11:08:04 |
| RE: occupation | Li, Jun | 2003-07-11 03:15:09 |
| Re: occupation | Nuno A. G. Bandeira | 2003-07-11 04:57:10 |
| RE: kfopvr: Attempt to open unknown variable : | ALBERT POATER TEIXIDOR | 2003-07-09 14:16:59 |
| occupation | dwyuan_at_email.domain.hidden | 2003-07-09 07:16:09 |
| Re: occupation | Luo Yi | 2003-07-09 08:33:42 |
| RE: HOMO-LUMO gap | Li, Jun | 2003-07-03 18:11:49 |
| HOMO-LUMO gap | dwyuan_at_email.domain.hidden | 2003-07-03 04:42:18 |
| HOMO-LUMO gap | dwyuan_at_email.domain.hidden | 2003-07-03 10:47:23 |
| Hessian Update | Masroor Ahmad | 2003-07-02 12:44:42 |
| FOURTH POINT NOT FOUND | Els van Besien | 2003-07-02 09:46:51 |
| kfopvr: Attempt to open unknown variable : qscal_A | Andrey V. Tutukin | 2003-07-01 18:13:06 |
| Re: Ovlbas key | Stan van Gisbergen | 2003-07-01 08:49:32 |
| Restart an incomplete optimization | Yubo Fan | 2003-07-01 03:54:01 |
| Re: Restart an incomplete optimization | Luo Yi | 2003-07-01 04:51:11 |
| RE: adf geometry transformation | Li, Jun | 2003-06-30 20:07:21 |
| archive public | Olivier Visser | 2003-06-30 17:51:17 |
| adf geometry transformation | Yubo Fan | 2003-06-30 17:45:18 |
| Re: adf geometry transformation | Olivier Visser | 2003-06-30 18:04:49 |
| --> Re: adf geometry transformation | Nuno A. G. Bandeira | 2003-06-30 20:04:27 |
| Ovlbas key | Nuno A. G. Bandeira | 2003-06-30 17:28:26 |
| MAPPING FAILED - error | Els van Besien | 2003-06-30 16:31:38 |
| basis set error | Herr Sonnenberg | 2003-06-27 19:43:16 |
| Problems with ADF2003.01 | Teresa Barriuso | 2003-06-23 10:49:30 |
| Re: Problems with ADF2003.01 | Drew McCormack | 2003-06-23 11:42:26 |
| --> Re: Problems with ADF2003.01 | Stan van Gisbergen | 2003-06-23 11:42:35 |
| Change to the ADF-LIST archive: public and searchable! | Olivier Visser | 2003-06-20 15:49:51 |
| Re: k-points of full BZ | Paul L. de Boeij | 2003-06-11 17:10:58 |
| Full set of K points in band | Serguei Patchkovskii | 2003-06-10 21:44:08 |
| QZ4P basis for BAND | MANUEL PEREZ JIGATO | 2003-06-10 18:27:04 |
| a different bug in BAND response calculations (tcdft) | MANUEL PEREZ JIGATO | 2003-06-11 16:38:19 |
| --> Ghost atoms for vacancies in solids | MANUEL PEREZ JIGATO | 2003-06-13 20:09:50 |
| --> warning message | MANUEL PEREZ JIGATO | 2003-06-13 21:30:34 |
| --> information from RESPONSE part in BAND | MANUEL PEREZ JIGATO | 2003-06-16 15:29:42 |
| --> hexagonal cells- BAND | MANUEL PEREZ JIGATO | 2003-06-17 12:33:40 |
| Archive Online | Olivier Visser | 2003-06-10 17:58:43 |
| Re: Archive Online | Jason DAcchioli | 2003-06-10 19:43:10 |
| TD_CDFT in BAND/ADF | Paul L. de Boeij | 2003-06-10 14:45:31 |
| Maximum memory exceeded problem | Reinaldo Pis Diez | 2003-06-09 12:45:01 |
| OCCUPATIONS data block | Anas Natsheh | 2003-06-08 23:09:12 |
| slow calculations | Alessandro Bagno | 2003-06-06 12:13:44 |
| warning message running BAND | MANUEL PEREZ JIGATO | 2003-06-05 17:09:59 |
| Re: warning message running BAND | Roar A. Olsen | 2003-06-05 19:38:34 |
| --> Re: warning message running BAND | MANUEL PEREZ JIGATO | 2003-06-06 17:28:06 |
| --> comment on accuracy parameter in BAND input file | MANUEL PEREZ JIGATO | 2003-06-06 18:43:21 |
| --> Re: warning message running BAND | Roar A. Olsen | 2003-06-06 19:04:42 |
| --> Re: warning message running BAND | MANUEL PEREZ JIGATO | 2003-06-09 10:07:47 |
| --> Re: warning message running BAND | Olivier Visser | 2003-06-10 14:10:57 |
| file-space estimate for BAND at runtime | MANUEL PEREZ JIGATO | 2003-06-03 16:43:02 |
| Wanted: Troublesome geometry optimizations | Drew McCormack | 2003-06-03 15:41:15 |
| BSSE and relativistic options | angelo vargas | 2003-06-03 15:34:37 |
| Athlon XP or P4? | Alex Angerhofer | 2003-06-03 15:15:45 |
| Re: Athlon XP or P4? | Drew McCormack | 2003-06-03 15:36:14 |
| --> Re: Athlon XP or P4? | Stan van Gisbergen | 2003-06-03 17:25:06 |
| BSSE and relativistic options | angelo vargas | 2003-06-03 10:37:09 |
| Re: BSSE and relativistic options | Jochen Autschbach | 2003-06-12 20:28:15 |
| --> Re: BSSE and relativistic options | angelo vargas | 2003-06-13 14:22:12 |
| restart of TDDFT with BAND (not ADF) | MANUEL PEREZ JIGATO | 2003-05-30 07:54:47 |
| TDDFT checkups | MANUEL PEREZ JIGATO | 2003-05-30 07:59:54 |
| mass email asking for help, if not interested, please delete it | Yinghua Shen | 2003-05-29 20:55:27 |
| OCCUPATIONS keyword | Jason DAcchioli | 2003-05-27 00:31:24 |
| Re: file format converting | Marcel Swart | 2003-05-23 17:38:37 |
| problems with epr of large systems | Alex Angerhofer | 2003-05-22 22:57:44 |
| Re: problems with epr of large systems | Marcel Swart | 2003-05-23 12:53:27 |
| Re: problems with epr of large systems | Serguei Patchkovskii | 2003-05-23 13:09:28 |
| --> Re: problems with epr of large systems | Alex Angerhofer | 2003-05-23 14:05:46 |
| Re: steep 1s basis sets | Erik van Lenthe | 2003-05-23 10:21:49 |
| steep 1s basis sets | Kris Harris | 2003-05-22 20:48:52 |
| (no subject) | C.A.Sams | 2003-05-21 10:31:44 |
| external potential | katrin spiegel | 2003-05-21 09:51:32 |
| Re: external potential | Serguei Patchkovskii | 2003-05-21 15:44:50 |
| epsfit | Rauzy Cédrick | 2003-05-19 14:57:47 |
| Spin orbit calculation, SFO MO coefficients? | Pio Baettig | 2003-05-13 10:14:51 |
| Re: Spin orbit calculation, SFO MO coefficients? | Marcel Swart | 2003-05-13 10:15:06 |
| --> Re: Spin orbit calculation, SFO MO coefficients? | Erik van Lenthe | 2003-05-14 13:35:04 |
| --> Re: Spin orbit calculation, SFO MO coefficients? | Nuno A. G. Bandeira | 2003-05-14 20:11:39 |
| --> Re: Spin orbit calculation, SFO MO coefficients? | Jochen Autschbach | 2003-05-15 08:34:08 |
| error in Polyhe | Espen Tangen | 2003-05-11 12:12:58 |
| Re: error in Polyhe | Marcel Swart | 2003-05-12 16:30:40 |
| ADF failure in a spin-orbit calc. | Alessandro Bagno | 2003-05-05 15:47:01 |
| about oscillator strength of singlet to triplet by TDDFT | wang xiaojing | 2003-05-04 10:00:11 |
| How to caculate frequencies in BAND? | zmx\(fjirsm\) | 2003-04-29 04:56:01 |
| Total charge density | dwyuan_at_email.domain.hidden | 2003-04-19 10:45:35 |
| ADF Problem | Patrick Crewdson | 2003-04-11 19:59:39 |
| chi and epsilon in BAND TDDFT | Serguei Patchkovskii | 2003-04-09 01:08:06 |
| Re: ESR A-tensor benchmarking? | Erik van Lenthe | 2003-04-09 09:49:58 |
| Re: ESR A-tensor benchmarking? | Jochen Autschbach | 2003-04-09 12:27:38 |
| electrostatic potential for excited states ? | Lamine Madjet | 2003-04-08 15:01:28 |
| ESR A-tensor benchmarking? | Jason DAcchioli | 2003-04-05 20:42:14 |
| Coordinates in Restrt file | Masroor, Ahmad Bangesh | 2003-04-03 17:01:45 |
| Date: Wed, 26 Mar 2003 14:10:07 +0100 | Masroor, Ahmad Bangesh | 2003-03-26 14:08:58 |
| Segmentation fault | Masroor, Ahmad Bangesh | 2003-03-24 15:34:52 |
| Re: ADF 2003 Windows + Cygwin | Erik van Lenthe | 2003-03-24 14:16:54 |
| ADF 2003 | Nuno A. G. Bandeira | 2003-03-23 15:13:53 |
| scaling of BAND | Hans Vansweevelt | 2003-03-20 10:57:33 |
| rdt21 | Karine Costuas | 2003-03-19 11:50:05 |
| segmentation fault on linux | Hans Vansweevelt | 2003-03-18 14:26:25 |
| Re: segmentation fault on linux | mihail atanasov | 2003-03-18 16:10:31 |
| parallel run | dwyuan_at_email.domain.hidden | 2003-03-17 15:39:45 |
| requirements for BAND | Hans Vansweevelt | 2003-03-14 13:22:52 |
| Re: Excitation energies | Stan van Gisbergen | 2003-03-14 08:24:21 |
| structure formate convertor | Anas Natsheh | 2003-03-10 20:41:47 |
| Re: structure formate convertor | angelo vargas | 2003-03-19 12:35:10 |
| Excitation energies for large molecules ? | Lamine Madjet | 2003-03-06 12:01:15 |
| Job announcement | Paul L. de Boeij | 2003-03-04 17:15:56 |
| zero vector in R3ANGL | Masroor, Ahmad Bangesh | 2003-03-10 12:16:45 |
| Re: zero vector in R3ANGL | swart_at_email.domain.hidden | 2003-03-10 12:48:08 |
| Excitation energies | Michael Patzschke | 2003-03-13 18:52:42 |
| Unknown Error message | Herr Sonnenberg | 2003-03-07 17:39:25 |
| Fixing atoms in cartesian and internal space | Timm Essigke | 2003-02-26 17:08:18 |
| Fixing atoms in cartesian and internal space | Timm Essigke | 2003-02-26 16:41:43 |
| Re: Fixing atoms in cartesian and internal space | Timm Essigke | 2003-02-26 17:22:17 |
| --> Re: Re: Fixing atoms in cartesian and internal space | Serguei Patchkovskii | 2003-02-26 17:47:12 |
| --> Re: Re: Fixing atoms in cartesian and internal space | Timm Essigke | 2003-02-26 18:49:08 |
| Re: Fixing atoms in cartesian and internal space | Michael Seth | 2003-02-26 21:16:21 |
| PostDoctoral Position | Marie-Liesse DOUBLET | 2003-02-18 10:13:37 |
| nmr calculations | Alessandro Bagno | 2003-02-21 11:12:22 |
| List of all MOs | Maximiliano Segala | 2003-02-18 23:51:29 |
| Vacancies for two Ph.D. students f/m at VU, Amsterdam | Matthias Bickelhaupt | 2003-02-18 17:21:03 |
| Fwd: PDF position in TD-DFT at Calgary | Tom Ziegler | 2003-02-09 19:54:02 |
| Natural Bond Orbital analysis | Nuno A. G. Bandeira | 2003-02-05 19:39:34 |
| EU postdoc fellowship with SCM and Baerends Theoretical Chemistry group | Stan van Gisbergen | 2003-02-05 18:02:01 |
| ADF basis-set | Michael Patzschke | 2003-02-05 10:07:06 |
| Re: ADF basis-set | Marcel Swart | 2003-02-05 11:00:25 |
| --> Re: ADF basis-set | Erik van Lenthe | 2003-02-05 12:09:48 |
| --> Re: ADF basis-set | Serguei Patchkovskii | 2003-02-05 16:04:23 |
| thank you for reply | xu gang | 2003-02-04 01:28:23 |
| Re: Time-Dependent DFT Nomenclature | Stan van Gisbergen | 2003-02-04 09:52:37 |
| Time-Dependent DFT Nomenclature | Michael Drummond | 2003-02-04 02:04:20 |
| Phenyl rings in PPhxR3-x complexes | Thomas Gilbert | 2003-01-29 22:38:00 |
| Re: Questions about comparing excited state energies | Serguei Patchkovskii | 2003-01-24 01:07:44 |
| Questions about comparing excited state energies | Michael Drummond | 2003-01-24 00:49:55 |
| heterogenous clusters | Wadepohl | 2003-01-21 10:52:55 |
| Memory trouble | Espen Tangen | 2003-01-17 12:54:28 |
| What limited ADF one job/one time? | zmx(fjirsm) | 2003-01-17 09:35:13 |
| Re: What limited ADF one job/one time? | Olivier Visser | 2003-01-20 12:38:59 |
| --> Re: What limited ADF one job/one time? | Fred Youhanaie | 2003-01-20 14:02:23 |
| Re: What limited ADF one job/one time? | Marcel Swart | 2003-01-17 10:11:20 |
| question about lam/mpi and adf | zmx(fjirsm) | 2003-01-16 09:12:06 |
| RE: ADF runs VERY slow on dual Athlon box. | Li, Jun | 2003-01-10 18:20:17 |
| ADF runs VERY slow on dual Athlon box. | Tris Youngs | 2003-01-10 15:34:21 |
| Re: ADF runs VERY slow on dual Athlon box. | Marcel Swart | 2003-01-10 20:15:41 |
| line 209: 5551 Broken pipe | chiara | 2002-12-20 16:44:21 |
| Quantum Inorganic Chemistry Conference, April 2003, York, UK | Stan van Gisbergen | 2002-12-17 17:41:46 |
| Re: BAD FIT | Erik van Lenthe | 2002-12-17 16:30:11 |
| BAD FIT | Xavi | 2002-12-12 12:22:04 |
| Re: BAD FIT | Erik van Lenthe | 2002-12-17 12:42:55 |
| (no subject) | owner-adf-list_at_email.domain.hidden | 2002-12-11 15:13:30 |
| Re: Isotopic shifts in shielding tensors | Serguei Patchkovskii | 2002-12-11 15:40:43 |
| deuterium shieldings | H. Georg Schreckenbach | 2002-12-11 19:06:17 |
| intrapolation error | Katrin Spiegel | 2002-12-03 17:41:54 |
| Re: intrapolation error | Marcel Swart | 2002-12-03 20:52:07 |
| ADF List:Block Size too small | Grant Anderson | 2002-11-29 12:35:19 |
| Re: ADF List:Block Size too small | Marcel Swart | 2002-11-29 12:43:24 |
| Computational/theoretical chemistry PostDoc or Ph.D. student positions available | Jochen Autschbach | 2002-11-27 13:21:39 |
| ADF and Molekel | Stan van Gisbergen | 2002-11-22 15:17:33 |
| Molekel | Nuno A. G. Bandeira | 2002-11-22 13:31:41 |
| SCM advice: COSMO calculations on symmetric molecules | Stan van Gisbergen | 2002-11-22 09:43:07 |
| Fwd: BOUNCE adf-list@scm.com: Non-member submission from [Jochen Autschbach <jochen@chemie.uni-erlangen.de>] | Olivier Visser | 2002-11-21 15:14:43 |
| internal failure STEIN | Kristian Olsen | 2002-11-19 16:18:35 |
| How to improve ADF performance on modern supercomputers | Stan van Gisbergen | 2002-11-14 16:23:34 |
| (no subject) | Yinghua Shen | 2002-11-09 21:58:48 |
| Re: To: adf-list@scm.com | Marcel Swart | 2002-11-11 10:52:41 |
| Re: Optimization in S_4 symmetry | Stan van Gisbergen | 2002-11-08 15:16:00 |
| QM/MM calculation of light actinides and lanthanides | txyang | 2002-11-08 05:54:53 |
| Re: QM/MM calculation of light actinides and lanthanides | Marcel Swart | 2002-11-08 11:41:34 |
| S_4 symmetry | Andrey V. Tutukin | 2002-11-06 23:54:00 |
| Re: ADF optimization with multiple minima | Stan van Gisbergen | 2002-11-06 19:15:30 |
| (no subject) | Dora Sousa | 2002-11-04 18:26:07 |
| (no subject) | Yinghua Shen | 2002-11-03 04:21:02 |
| problem | Nathalie Auger | 2002-10-28 14:14:45 |
| modifystartpotential help | Irina Novozhilova | 2002-10-25 21:05:26 |
| question | Nathalie Auger | 2002-10-28 10:17:13 |
| Post-Doc position in Kyoto | Isao TANAKA | 2002-10-10 14:24:35 |
| STOP RECEIVED FROM... | Timm Essigke | 2002-10-10 00:08:33 |
| postdoc position available | mike drew | 2002-10-09 19:52:11 |
| Need some help with ADF | Espen Tangen | 2002-10-08 14:41:12 |
| Total Energy & Potentials | Michael Patzschke | 2002-09-30 23:18:27 |
| overlap of SFO | Wei Haiyan | 2002-09-30 02:30:14 |
| densf | Wei Haiyan | 2002-09-29 20:13:27 |
| ASF program | Glen Akibo-Betts | 2002-09-25 16:10:46 |
| RE : ASF program | rauzy cedrick | 2002-09-25 16:28:47 |
| Multiplet calculations ! | lotfi Belkhiri | 2002-09-24 11:00:34 |
| error in TDDFT | kiran boggavarapu | 2002-09-24 02:06:13 |
| (no subject) | Michael Atanasov | 2002-09-20 18:23:10 |
| a question | Wei Haiyan | 2002-09-20 02:18:50 |
| about MULLIKEN analysis in BNAD | Ke, X. | 2002-09-13 13:15:51 |
| Dangerous behavior of rm command on recent Linux distributions | Stan van Gisbergen | 2002-09-13 10:19:45 |
| Re: relativistic multiplet states | Erik van Lenthe | 2002-09-11 17:34:14 |
| relativistic multiplet states | Glen Akibo-Betts | 2002-09-10 13:37:09 |
| Build your own diffuse basis and fit sets for ADF | Stan van Gisbergen | 2002-09-09 19:02:01 |
| More on diffuse basis sets | Alessandro Bagno | 2002-09-06 09:06:10 |
| Re: Fit Sets for diffuse basis sets | Stan van Gisbergen | 2002-09-05 12:35:34 |
| Fit sets | Catharine Esterhuysen | 2002-09-05 10:33:47 |
| Bug in point charge treatment of ADF | Stan van Gisbergen | 2002-08-27 13:18:08 |
| Problematic Z-matrix geometry optimizations in ADF | Stan van Gisbergen | 2002-08-23 15:56:44 |
| poin charge | Luo Yi | 2002-08-12 09:32:17 |
| Re: poin charge | Kirk Feindel | 2002-08-13 17:54:48 |
| NMR shift calculation | Fran Stephens | 2002-08-06 17:44:35 |
| Beta release of PDB2ADF | Marcel Swart | 2002-08-05 15:36:52 |
| ADF bug needs urgent fixing | Rob Deeth | 2002-08-03 12:17:43 |
| Re: ADF bug needs urgent fixing | Marcel Swart | 2002-08-03 19:20:34 |
| wrong nr removed | Irina Novozhilova | 2002-08-03 00:00:11 |
| Fractional Occupation | kiran boggavarapu | 2002-08-01 19:46:54 |
| Re: ZORA basis sets for n-rel calculations? | Erik van Lenthe | 2002-07-31 13:24:44 |
| Re: Meaning of "unrestricted" in spin-orbit calculations? | Erik van Lenthe | 2002-07-31 13:02:58 |
| END FOUND WITHOUT PRECEDING BLOCK KEY | angelo vargas | 2002-07-26 14:23:18 |
| Re: END FOUND WITHOUT PRECEDING BLOCK KEY | Marcel Swart | 2002-07-26 15:09:01 |
| lone pairs (LP) in QMMM? | Pierre Kennepohl | 2002-07-25 15:10:59 |
| Re: lone pairs (LP) in QMMM? | Marcel Swart | 2002-07-26 13:11:04 |
| adf-list archive? | M.G. Malott | 2002-07-23 19:25:10 |
| RE: ADFcompil/PGF90 | ALBERT POATER TEIXIDOR | 2002-07-19 11:12:29 |
| Re: ADFcompil/PGF90 | Marcel Swart | 2002-07-23 13:18:29 |
| QMMM problem | ALBERT POATER TEIXIDOR | 2002-07-19 11:43:57 |
| Re: QMMM problem | Marcel Swart | 2002-07-23 13:15:55 |
| ZORA basis sets for n-rel calculations? | H. Georg Schreckenbach | 2002-07-17 21:13:37 |
| Help on an ADF error | Antonio Aramburu | 2002-07-13 11:26:45 |
| ADF2002.02, ADFview and Windows version | Stan van Gisbergen | 2002-07-12 13:20:13 |
| vertical ionization potentials for open-shell | kiran boggavarapu | 2002-07-09 19:00:28 |
| ADFcompil/PGF90 | Henry Chermette | 2002-07-09 18:04:32 |
| adfrom on os x | Arjun Mendiratta | 2002-07-08 21:15:16 |
| Meaning of "unrestricted" in spin-orbit calculations? | Serguei Patchkovskii | 2002-07-03 17:00:02 |
| Transition Dipole Moments! | kiran boggavarapu | 2002-06-18 23:54:46 |
| Re: g tensor, bad eta integrals | Erik van Lenthe | 2002-06-12 15:51:51 |
| g tensor, bad eta integrals | Gunnar Jeschke | 2002-06-10 14:50:00 |
| Cr ZORA(V) and ADF 2000.02 | Kirk Feindel | 2002-06-11 00:13:39 |
| Computational Chemistry position, University of Girona, Spain | Miquel Duran i Portas | 2002-06-06 22:03:58 |
| wrong order of occupied MO | Sabri Messaoudi | 2002-05-27 11:04:15 |
| Re: esr | Ducéré Jean-Marie | 2002-05-24 11:43:17 |
| (pas d'objet) | Ducéré Jean-Marie | 2002-05-24 10:32:05 |
| excited state optmization | kiran boggavarapu | 2002-05-23 21:29:09 |
| (no subject) | kiran boggavarapu | 2002-05-23 21:26:55 |
| Grad student and postdoc positions, Montreal QC | H. Georg Schreckenbach | 2002-05-23 20:50:41 |
| esr | Ducéré Jean-Marie | 2002-05-23 10:29:15 |
| timer error from the EXCITATION module | Pascal Boulet | 2002-05-17 16:23:58 |
| Handling ascii TAPE41 files --> Summary | Reinaldo Pis Diez | 2002-05-16 21:16:01 |
| Re: (ZORA) basis sets in ADF | Erik van Lenthe | 2002-05-17 11:32:52 |
| (ZORA) basis sets in ADF | H. Georg Schreckenbach | 2002-05-16 16:55:19 |
| help with fragments | Glen Akibo-Betts | 2002-04-30 16:54:58 |
| Handling ascii TAPE41 files | Reinaldo Pis Diez | 2002-05-10 19:14:45 |
| gatenq | Ducéré Jean-Marie | 2002-05-13 16:05:16 |
| ADF2002 for Mac OS X and Sun, ADF brochure available | Stan van Gisbergen | 2002-05-10 14:49:40 |
| RE: Errors in Relativistic Calculation | Li, Jun | 2002-05-07 19:07:56 |
| Errors in Relativistic Calculation | William J Delfs | 2002-05-07 16:34:59 |
| COSMO | Wenge Han | 2002-05-03 18:51:56 |
| Project Studentship Available | Stuart Macgregor | 2002-04-30 12:43:45 |
| occupation in error: sopt1 | David Bryce | 2002-04-29 18:10:06 |
| Re: occupation in error: sopt1 | Jochen Autschbach | 2002-04-29 20:29:15 |
| Re: ADF Utilities | Andrey V. Tutukin | 2002-04-25 20:11:22 |
| ADF Utilities | Andrey V. Tutukin | 2002-04-23 20:19:07 |
| RAMAN intensities from RESPONSE, cont. | William J Delfs | 2002-04-22 08:29:26 |
| RAMAN Intensitities from RESPONSE | William J Delfs | 2002-04-21 23:59:19 |
| Postdoct position | Josep Maria Poblet | 2002-04-18 18:26:07 |
| adf: speed w/linux | Wadepohl | 2002-04-18 16:47:27 |
| adfrom segfaults on recent debian linux | Christian Anthon | 2002-04-17 11:39:39 |
| Q_1 | Bohdan Andriyevsky | 2002-04-15 18:40:19 |
| Q_1 | Bohdan Andriyevsky | 2002-04-15 18:33:04 |
| density from spin-orbit | Stener Mauro | 2002-04-11 11:46:44 |
| Re: density from spin-orbit | Erik van Lenthe | 2002-04-18 14:40:52 |
| ADF 2002 EPR/NMR program | Gunnar Jeschke | 2002-03-28 07:49:43 |
| Re: ADF 2002 EPR/NMR program | Marcel Swart | 2002-03-28 13:13:04 |
| ADF Visualizer | Jayalakshmi | 2002-03-27 23:07:47 |
| EPR/NMR | Gunnar Jeschke | 2002-03-28 07:58:41 |
| CIO_ERROR, using RESPONSE | Christophe Jardin | 2002-03-25 11:10:18 |
| Re: CIO_ERROR, using RESPONSE | Marcel Swart | 2002-03-25 11:46:23 |
| SORXR failure in a large frequency run | Michael Drummond | 2002-03-21 22:51:13 |
| ADF news from SCM | Stan van Gisbergen | 2002-03-20 15:41:50 |
| QM-MM error in 2002.01 | SZ Knottenbelt | 2002-03-20 12:59:36 |
| Some trouble | Espen Tangen | 2002-03-20 11:05:55 |
| PhD studentship available | john mcgrady | 2002-03-18 12:58:04 |
| (no subject) | kiran boggavarapu | 2002-03-14 21:47:42 |
| Installation success | Kris Harris | 2002-03-12 21:37:51 |
| ADF 2002.01 - TclTk problem | Olivier Visser | 2002-03-12 16:33:44 |
| viewing results of freq. calc | Rhonda Torres | 2002-03-11 20:56:21 |
| Installation of ADF 2002.01 | Kris Harris | 2002-03-11 23:19:07 |
| new release ADF2002 now available | Stan van Gisbergen | 2002-03-08 16:14:42 |
| exchange correlation potential | kiran boggavarapu | 2002-03-10 11:10:22 |
| T41 file/molekel | Albert Poater | 2002-03-11 11:23:41 |
| --> T41 file/molekel | Albert Poater | 2002-03-11 11:30:31 |
| ELF from ADF | Irina Novozhilova | 2002-03-07 01:51:38 |
| About pkf and dmpkf | Angel MAÑANES PEREZ | 2002-03-06 10:38:29 |
| Parallel runs with ADF | Kris Harris | 2002-03-06 00:13:37 |
| Re: Parallel runs with ADF | Olivier Visser | 2002-03-03 11:21:18 |
| Parallel runs with ADF | Kris Harris | 2002-03-02 01:08:46 |
| ADF-binary + ADFROM = ? | Tor Johansen | 2002-02-28 07:44:02 |
| Locally Dense Basis Sets | Kirk Feindel | 2002-02-27 22:18:04 |
| ADF LIST: count/projection error in IRC run | Michael Palmer | 2002-02-25 18:11:37 |
| SpinOrbit | Andrey V. Tutukin | 2002-02-25 10:08:06 |
| construction of atomic orbitals | Irina Novozhilova | 2002-02-22 23:35:06 |
| formatted t41 file. | Dave Price | 2002-02-22 15:08:12 |
| Post-doctoral position | Miquel Solà | 2002-02-22 10:41:11 |
| Overlap Matrix and Hamiltonian Matrix | Hao Wang | 2002-02-19 19:35:40 |
| coordinate dependent optimization? | Sindre Lillehaug | 2002-02-18 21:26:47 |
| Total Energy | Maximiliano Segala | 2002-02-18 21:05:32 |
| Re: Total Energy | Marcel Swart | 2002-02-18 22:07:21 |
| WARNING: not all arrays were delocated | Irina Novozhilova | 2002-02-18 15:58:25 |
| Analytical second derivatives. | Andrey V. Tutukin | 2002-02-18 12:15:42 |
| Re: Analytical second derivatives. | Serguei Patchkovskii | 2002-02-18 15:34:35 |
| Re: very small Blocksize | Marcel Swart | 2002-02-14 20:48:47 |
| very small Blocksize | Irina Novozhilova | 2002-02-13 23:33:38 |
| NICS | Wadepohl | 2002-02-13 09:29:15 |
| spin orbit & gradients | Dr. Peter Burger | 2002-02-12 15:40:18 |
| Installation of ADFPLT | Kris Harris | 2002-02-12 06:33:40 |
| EPR parameters using ADF package | Adrian R. Jaszewski | 2002-02-08 13:54:32 |
| Geometry optimizations | Alessandro Bagno | 2002-02-04 11:56:45 |
| photoelectrons calculations | Maximiliano Segala | 2002-01-30 17:31:53 |
| information on QMMM with ADF | Gianluca Croce | 2002-01-23 22:54:02 |
| Re: information on QMMM with ADF | Marcel Swart | 2002-01-30 16:50:36 |
| Solvent effects | De Vito David (DIP) | 2001-12-23 07:25:36 |
| Errorenous message | De Vito David (DIP) | 2001-12-28 07:05:04 |
| Re: NMR symmetry problem | Erik van Lenthe | 2001-12-20 14:50:49 |
| Chemical/Biological Modeling Position Available | SEMPERBA_at_email.domain.hidden | 2001-12-20 14:48:21 |
| Two questions on the NMR module | Alessandro Bagno | 2001-12-18 10:17:37 |
| Re: Two questions on the NMR module | Serguei Patchkovskii | 2001-12-18 19:27:12 |
| contour plots of orbital densities | Angel MAÑANES PEREZ | 2001-12-14 19:51:24 |
| ADF on SMP machines | Olivier Visser | 2001-12-14 14:21:56 |
| Information from SCM for ADF users | Stan van Gisbergen | 2001-12-13 20:07:18 |
| Postdoctoral Position in Computational Chemistry | Robert Stranger | 2001-12-14 04:37:52 |
| atom calculations | kiran boggavarapu | 2001-12-13 16:48:36 |
| Re: atom calculations | Serguei Patchkovskii | 2001-12-13 17:29:44 |
| (no subject) | kiran boggavarapu | 2001-12-13 16:41:06 |
| Getting ADF to work in SMP mode (2 processors on one machine) | Dave Price | 2001-12-13 15:38:25 |
| PhD student / post-doc position available | Laurens Siebbeles | 2001-12-10 14:15:45 |
| CIO_ERROR cio_llwrite: lseek failed (TAPE10,fd=6,rec=524203) | David Bryce | 2001-12-08 00:08:01 |
| Re: CIO_ERROR cio_llwrite: lseek failed (TAPE10,fd=6,rec=524203) | Marcel Swart | 2001-12-08 10:06:29 |
| ZORA NMR shieldings | David Bryce | 2001-12-06 19:58:25 |
| PDF in theoretical modeling of olefin polymerization catalysts | Tom Ziegler | 2001-12-03 14:44:19 |
| Delta-SCF for excited states | kiran boggavarapu | 2001-11-30 13:07:23 |
| LB94 key word - abrupt ending! | kiran boggavarapu | 2001-11-28 00:00:58 |
| Re: Cu2+ and ADF | Robert Deeth | 2001-11-23 10:32:25 |
| Problems with Cu2+ and Ag2+ | Antonio Aramburu | 2001-11-21 18:38:29 |
| Geometry optimisation problem | De Vito David (DIP) | 2001-11-21 08:49:23 |
| bad fit | Irina Novozhilova | 2001-11-15 17:05:54 |
| ADF | Jolly_George_at_email.domain.hidden | 2001-11-15 15:25:30 |
| ADF2001 ? | Dave Price | 2001-11-16 14:58:24 |
| Transition Dipole Moments! | kiran boggavarapu | 2001-11-13 11:24:15 |
| vacancies at VU, Amsterdam | Evert Jan Baerends | 2001-11-13 10:10:05 |
| Post-doctoral positions | Tom Ziegler | 2001-11-07 14:58:24 |
| ESR | Wadepohl | 2001-11-05 10:08:00 |
| Re: ESR | Kyung-Bin Cho | 2001-11-05 13:13:15 |
| --> Re: ESR | Erik van Lenthe | 2001-11-05 14:14:17 |
| freq | Luo Yi | 2001-11-02 02:06:06 |
| Hessian in TAPE21 | Sindre Lillehaug | 2001-10-29 14:57:47 |
| Problems using BAND | Antonio Aramburu | 2001-10-26 12:43:25 |
| Re: Problems using BAND | Marcel Swart | 2001-10-26 19:43:44 |
| --> Re: Problems using BAND | Michael Seth | 2001-10-26 20:55:34 |
| compiling ADF | Olivier Visser | 2001-10-22 14:56:17 |
| adf & molekel | Wadepohl | 2001-10-16 10:15:16 |
| Re: compiling ADF on linux | Carlos Pereira | 2001-10-14 16:39:09 |
| Re: compiling ADF on linux | Serguei Patchkovskii | 2001-10-15 15:02:16 |
| Re: compiling ADF on linux | Jochen Autschbach | 2001-10-15 02:44:09 |
| compiling ADF on linux | Kris Harris | 2001-10-14 07:35:52 |
| Re: compiling ADF on linux | Carlos Pereira | 2001-10-15 18:02:26 |
| Re: compiling ADF on linux | Drew McCormack | 2001-10-15 02:22:16 |
| Re: compiling ADF on linux | Serguei Patchkovskii | 2001-10-14 16:33:41 |
| Re: compiling ADF on linux | Drew McCormack | 2001-10-14 19:30:02 |
| mailing list archive | Kris Harris | 2001-10-14 07:12:41 |
| ADF in the FreeBSD OS | Maximiliano Segala | 2001-10-01 20:32:24 |
| SORRY | Valentina Vetere | 2001-09-20 10:49:07 |
| (no subject) | Valentina Vetere | 2001-09-20 10:14:13 |
| deuteration shifts on vibrational frequencies | alejandropardo_at_email.domain.hidden | 2001-08-31 12:53:21 |
| Problem w Geom. Opt. using ADF | Daniel Bozi | 2001-08-17 15:29:09 |
| excited-state calcs in ADF | Irina Novozhilova | 2001-08-16 18:02:03 |
| New ADF user.. | Demetrio Antonio da Silva Filho | 2001-08-16 04:59:04 |
| unrestricted fragment fatal? | xianghuai wang | 2001-08-15 18:15:35 |
| Re: Convergence and Integration] | fan hongjun | 2001-08-07 10:03:22 |
| CIO_error again | Meike Reinhold | 2001-07-28 16:04:53 |
| Convergence and Integration | xianghuai wang | 2001-08-07 00:36:55 |
| Mime-Version: 1.0 | Jon Cooney | 2001-08-02 12:27:56 |
| ADFROM | Jonathan McMaster | 2001-07-25 16:47:26 |
| GframeSymmetrize | dbryce | 2001-07-24 18:00:45 |
| Frequencies in ADF+COSMO -> Summary | Reinaldo Pis Diez | 2001-07-10 21:22:13 |
| Re: Frequencies in ADF+COSMO -> Summary | Cory Pye | 2001-07-11 16:46:13 |
| QMMM, electrostatic coupling | Gunnar Jeschke | 2001-07-11 08:33:58 |
| Re: QMMM, electrostatic coupling | Marcel Swart | 2001-07-11 12:23:15 |
| Computer System Manager Position | landis | 2001-07-05 16:41:20 |
| restart job error | angelo vargas | 2001-06-29 15:11:01 |
| Frequencies in ADF+COSMO | Reinaldo Pis Diez | 2001-06-28 16:43:20 |
| excited state calculations | Irina Novozhilova | 2001-06-27 19:01:29 |
| EFG tensors | dbryce | 2001-06-27 17:42:57 |
| Re: EFG tensors | Alex Angerhofer | 2001-06-27 17:51:42 |
| --> Re: EFG tensors | Erik van Lenthe | 2001-06-28 09:18:56 |
| PhD in Computational Chemistry | Dr R J Deeth | 2001-06-21 13:32:13 |
| help with an ADF example file | Irina Novozhilova | 2001-06-13 04:40:10 |
| excited-state calcs in ADF | Irina Novozhilova | 2001-06-14 23:40:09 |
| bbsrc-funded postdoctoral position | John McGrady | 2001-05-23 18:14:22 |
| Hello! | ÑîÐÂÕ÷ | 2001-05-23 03:15:59 |
| ADF-LIST [Fwd: unrestricted calculations-output] | Angela | 2001-05-15 11:01:10 |
| unrestricted calculations-output | Angela | 2001-05-11 16:52:02 |
| frequencies for isotopically substituted molecule? | Mark Saeys | 2001-05-11 15:37:42 |
| Re: frequencies for isotopically substituted molecule? | Marcel Swart | 2001-05-11 16:25:44 |
| (no subject) | Dr. Hatice Can | 2001-04-27 10:00:51 |
| optimization problems | Antonio Aramburu | 2001-04-26 10:41:06 |
| ADF2K convergence | Dr R J Deeth | 2001-04-25 17:03:49 |
| Re: ADF2K convergence | Luigi Cavallo | 2001-04-26 15:12:20 |
| RE: ADF2K convergence | Tom Woo | 2001-04-26 14:58:19 |
| Re: ADF2K convergence | Chris Delfs | 2001-04-27 00:33:16 |
| Optimization problems | Luigi Cavallo | 2001-04-24 18:49:04 |
| Does anybody use parallel adf on linux? | huxiangqian_at_email.domain.hidden | 2001-04-24 11:05:13 |
| RE: Does anybody use parallel adf on linux? | Thomas A. Spraggins | 2001-04-24 14:23:50 |
| --> RE: Does anybody use parallel adf on linux? | Tom Woo | 2001-04-25 15:09:24 |
| --> RE: Does anybody use parallel adf on linux? | Marcel Swart | 2001-04-25 17:16:56 |
| Omitting atomic orbitals | Emma O'Grady | 2001-04-23 14:17:41 |
| Re: Response output + DISPER | Stan van Gisbergen | 2001-04-11 15:08:59 |
| Response output | Dave Price | 2001-04-09 17:24:03 |
| Number of variables | bhernan_at_email.domain.hidden | 2001-03-27 17:32:07 |
| Re: Number of variables | Marcel Swart | 2001-03-27 17:58:06 |
| --> Re: Number of variables | Jochen Autschbach | 2001-03-27 20:47:58 |
| DFT-ESR marker error | Sushilla Knottenbelt | 2001-03-27 15:45:15 |
| QM/MM error 2- anyone know? | Dave Price | 2001-03-20 17:06:19 |
| Re: QM/MM error 2- anyone know? | Marcel Swart | 2001-03-20 18:06:46 |
| Re: QM/MM error 2- anyone know? | xhwan | 2001-03-21 01:49:15 |
| ADF with MPI on a Linux Cluster | Matthias Ullmann | 2001-03-14 16:02:24 |
| Re: ADF with MPI on a Linux Cluster | Serguei Patchkovskii | 2001-03-15 17:23:22 |
| summary: accuracy of frequencies? | Georg Schreckenbach | 2001-03-13 18:24:28 |
| ADF-List: RESP charges | Christian Stadler | 2001-03-02 16:47:35 |
| COSMO+Slaterdeterminant combination in ADF (runtime problem) | Latevi Max LAWSON DAKU | 2001-03-01 10:10:07 |
| success with adfplt | Dave Price | 2001-02-23 11:14:47 |
| Re: success with adfplt | Hans Martin Senn | 2001-02-23 19:41:16 |
| problem with compiling adfplt | Dave Price | 2001-02-20 14:54:17 |
| Bert te Velde is leaving SCM | Stan van Gisbergen | 2001-02-19 15:41:02 |
| ADFPLT program. Is SCM still in business now Bert has gone? | Dave Price | 2001-02-19 15:09:01 |
| accuracy of frequencies? | Georg Schreckenbach | 2001-02-15 10:57:32 |
| Re: accuracy of frequencies? | Jun Li | 2001-02-15 15:07:44 |
| Restart Key Words | Donghai.Sun_at_email.domain.hidden | 2001-02-10 00:16:26 |
| Pvm/adf problem on SGI Origin2000 | Markus Metz | 2001-02-03 18:38:49 |
| SORXR errors | SZ Knottenbelt | 2001-01-22 16:59:03 |
| NBO analysis | Henry Chermette | 2001-01-19 19:03:41 |
| (no subject) | Samia KAHLAL | 2001-01-08 10:54:39 |
| libpvm [xxxxx]: pvmbeatask() pvmd didn't validate itself | uddin_at_email.domain.hidden | 2000-12-12 18:57:56 |
| Date: Tue, 12 Dec 2000 12:50:10 +0100 | fan | 2000-12-13 14:40:04 |
| hirshfield charges | Valentina Vetere | 2000-12-13 11:14:20 |
| PhD Scholarship | Robert Stranger | 2000-12-13 07:55:10 |
| ADF performance on a Pentium III PC | Louwen, J. (Jaap) | 2000-12-11 16:36:28 |
| Re: ADF performance on a Pentium III PC | Stan van Gisbergen | 2000-12-12 13:56:10 |
| Re: ADF performance on a Pentium III PC | Gunnar Jeschke | 2000-12-12 12:57:13 |
| --> Re: ADF performance on a Pentium III PC | Dr R J Deeth | 2000-12-14 12:33:51 |
| Lanthanide calculations | Dave Price | 2000-05-20 15:09:05 |
| Re: Lanthanide calculations | Jun Li | 2000-12-07 20:08:19 |
| pvm 3.3.11 + loadleveler on IBM/SP2 | Ulrich Senn | 2000-12-06 09:05:37 |
| redirection of TAPE* files | Meike Reinhold | 2000-12-05 19:17:45 |
| adf-2000.02 + pvm 3.3.11 + loadleveler on IBM/SP2 | Ulrich Senn | 2000-12-05 11:27:35 |
| basis and fit set | F. Lelj Garolla di Bard | 2000-12-04 12:06:55 |
| New ADF utilities and Bader's charge density analysis software | Carles Bo Jane | 2000-11-29 18:50:43 |
| NMR Calculation with Zora Basis | boris le guennic | 2000-11-28 10:26:41 |
| Problem compiling ADFrom99 on SGI | Dave Price | 2000-11-13 12:26:31 |
| ADF Error | Stuart Macgregor | 2000-11-10 01:21:42 |
| Re: Freq visualisation? | Stuart Macgregor | 2000-11-10 01:13:41 |
| Re: Freq visualisation? | Carles Bo Jane | 2000-11-10 14:32:48 |
| Freq visualisation? | Dave Price | 2000-11-10 12:01:35 |
| Re: Freq visualisation? | Carles Bo Jane | 2000-11-10 13:07:21 |
| Bond orders with ADF? | Tom Woo | 2000-11-06 15:59:45 |
| (no subject) | xhwan | 2000-10-31 08:41:31 |
| Post doc in Inorganic Computational Chemistry | Dr R J Deeth | 2000-10-16 13:07:30 |
| (no subject) | xhwan | 2000-10-11 03:51:26 |
| Pt basis set with polarisation functions | Meike Reinhold | 2000-10-06 16:11:07 |
| cio errors in ADF | Stan van Gisbergen | 2000-09-28 17:25:46 |
| (no subject) | Karine COSTUAS | 2000-09-28 16:02:13 |
| Re: | Serguei Patchkovskii | 2000-09-28 17:16:15 |
| --> Re: | Marcel Swart | 2003-05-21 10:47:38 |
| --> Re: | Anas Natsheh | 2003-05-21 16:19:23 |
| --> Re: | Marcel Swart | 2003-06-10 12:53:59 |
| Electron smearing | Ewald Pauwels | 2000-09-26 13:50:09 |
| CIO_ERROR | Ewald Pauwels | 2000-09-20 15:17:58 |
| Reply Zora | gracia | 2000-09-20 10:53:12 |
| Re: Reply Zora | Dave Price | 2000-09-20 13:09:54 |
| Zora | gracia | 2000-09-19 17:02:26 |
| QM/MM hybrid potential | Wenge Han | 2000-08-22 01:33:57 |
| Excitation calculation | Hege Ryeng | 2000-08-17 10:47:05 |
| Re: Excitation calculation | Marcel Swart | 2000-08-17 11:20:11 |
| Third call : Minisymposium on DFT methods ( ADF ) | Dr. T. Raaska | 2000-08-02 12:17:17 |
| Dissociation curves in Adf | Dr. Reinaldo Pis Diez | 2000-07-11 20:06:56 |
| Parallel ADF | Angel Magnanes Perez | 2000-07-11 10:55:19 |
| Re: Parallel ADF | Serguei Patchkovskii | 2000-07-11 18:12:50 |
| (no subject) | xhwan | 2000-07-07 07:29:17 |
| Level shift of ADF2.3 and ADF2000 | Wenge Han | 2000-06-29 23:29:51 |
| Re: Level shift of ADF2.3 and ADF2000 | Christian Stadler | 2000-06-30 10:01:50 |
| Summary: Protonation energies | Frank Glahe AC-III C2-05-329 Tel.3747 | 2000-06-23 14:04:59 |
| RE: Protonation energies | Frank Glahe AC-III C2-05-329 Tel.3747 | 2000-06-20 13:08:26 |
| Protonation energies | Frank Glahe AC-III C2-05-329 Tel.3747 | 2000-06-19 09:33:06 |
| Re: Protonation energies | Marcel Swart | 2000-06-20 12:52:06 |
| --> Re: Protonation energies | Lou Noodleman | 2000-06-21 19:53:29 |
| --> Re: Protonation energies | Lou Noodleman | 2000-06-21 19:54:07 |
| Re: Protonation energies | Serguei Patchkovskii | 2000-06-20 17:34:01 |
| COSMO | G. Matthias Ullmann | 2000-06-02 23:16:11 |
| Re: COSMO | DM Sherman | 2000-06-06 14:27:17 |
| EPSRC-funded postdoc in computational chemistry | John McGrady | 2000-05-25 17:19:21 |
| ADF-Band question | Stanislas Remy | 2000-05-17 17:43:36 |
| manipulating TAPE41 files | Pierre Kennepohl | 2000-04-30 00:17:55 |
| Problem with optimization in ADF 1999.02 (GEOPNT) | Francesca Nunzi | 1974-11-08 16:50:13 |
| First call: Minisymposium on DFT methods ( ADF ) | Dr. T. Raaska | 2000-04-20 08:26:22 |
| PDF Position | ziegler_at_email.domain.hidden | 2000-04-11 19:40:26 |
| Postdoc position in computational chemistry | Robert Stranger | 2000-04-10 09:14:30 |
| for help | xhwan | 2000-04-10 03:17:56 |
| logfile | Philip Coppens | 2000-04-04 22:43:24 |
| for Theory used in ADF | xhwan | 2000-03-24 07:45:09 |
| Re: CRYSTAL | sidoumou mohamed | 2000-03-08 10:35:13 |
| ADF ERROR | jose gracia | 1999-11-07 17:50:21 |
| Postdoctoral Position in Computational Chemistry | Robert Stranger | 2000-03-06 04:40:21 |
| a course how to use ADF ? | Maija Lahtela | 2000-03-02 09:16:52 |
| Posdoc, quantum chemistry, reaction mechanisums, Canada/Japan | Tomoo Nukada | 2000-03-01 05:52:25 |
| Warwick Univ: 1/2 day symposium on Comp. Chem. for TM systems | Dr R J Deeth | 2000-02-17 15:25:35 |
| g-tensor output format | Pat Carl | 2000-02-16 21:51:34 |
| Re: g-tensor output format | Erik van Lenthe | 2000-02-17 12:19:30 |
| CRYSTAL | sidoumou mohamed | 2000-02-12 14:40:01 |
| Summary: visulisation programs for ADF1999 | Dave Price | 2000-01-31 12:30:57 |
| Re: Summary: visulisation programs for ADF1999 | Peter Howe | 2000-01-31 15:01:09 |
| SDF_ADF problem... | Pierre Kennepohl | 2000-01-31 02:53:18 |
| EPSRC PhD studentship available | Nik Kaltsoyannis | 2000-01-27 18:27:08 |
| PhD studentship | Antonio Aramburu | 2000-01-27 20:10:20 |
| PhD studentship available | Vicenç Branchadell | 2000-01-26 17:44:43 |
| Error calculating NH3 frequencies | Alexei Yakovlev | 2000-01-26 16:22:11 |
| PostDoc position | Rodion V. Belosludov | 2000-01-24 13:22:53 |
| (no subject) | Rodion V. Belosludov | 2000-01-24 09:27:58 |
| Frequencies after deuteration | Ole.Swang_at_email.domain.hidden | 2000-01-18 15:24:10 |
| Visualisation of ADF1999 results | Dave Price | 2000-01-18 15:54:00 |
| R: Visualisation of ADF1999 results | Francesco Lelj Garolla | 2000-01-19 14:26:57 |
| ghost orbitals with POSITIVE charges? | Dave Price | 1999-12-21 15:06:52 |
| NBO analysis | Rodion V. Belosludov | 1999-12-17 06:18:45 |
| Ph. D. studentship in Norway | Abhik Ghosh | 1999-12-15 18:05:20 |
| EPSRC project studentship with Dr Rob Deeth, U. of Warwick | DR R J DEETH | 1999-12-16 11:05:10 |
| EPSRC funded studentship at The University of York | John McGrady | 1999-12-15 17:04:56 |
| broken symmetry | Karine Costuas | 1999-12-02 18:54:07 |
| Unrestricted calculations | Rodion V. Belosludov | 1999-11-09 06:12:27 |
| ADF-LIST | Stanislas Remy | 1999-11-08 08:20:58 |
| ESR g-tensors | Patrick Carl | 1999-11-02 17:46:15 |
| Using relativistic core potentials in ghsot orbitals? | Dave Price | 1999-11-02 05:14:58 |
| Re: Using relativistic core potentials in ghsot orbitals? | Bert te Velde | 1999-10-29 16:44:24 |
| Re: Using relativistic core potentials in ghsot orbitals? | Pascale Maldivi | 1999-11-03 16:53:23 |
| NPX TOO SMALL | Marie-Liesse Doublet | 1999-10-29 15:12:14 |
| adf-1999 | Angela | 1999-10-18 16:03:46 |
| COSMO | Patrick Carl | 1999-09-29 15:39:36 |
| Re: COSMO | Cory Pye | 1999-10-01 14:26:10 |
| --> Re: COSMO | Marcel Swart | 2000-06-06 14:58:20 |
| MO visualize | Debasis Sengupta | 1999-09-22 01:01:40 |
| MPI | Jan-Willem Handgraaf | 1999-08-20 15:29:46 |
| BFAC parameter in SCF block | Mika Porento | 1999-08-04 09:46:17 |
| Something about the method to calculate interaction energies with ADF | Mika Porento | 1999-08-04 09:38:01 |
| (no subject) | Jean-Philippe Blaudeau | 1999-08-13 00:32:57 |
| adf - memory problems? | Meike Reinhold | 1999-08-02 17:50:20 |
| (no subject) | Rodion V.Belosloudov | 1999-07-27 08:50:35 |
| BSSE with heavy metal atoms (with core) | Mark Saeys | 1999-07-14 10:35:40 |
| ADF99 ZORA error msg | Georg Schreckenbach | 1999-07-09 22:52:22 |
| PDF positions available | ziegler_at_email.domain.hidden | 1999-07-07 16:56:03 |
| Help | Rodion V.Belosloudov | 1999-07-08 10:55:20 |
| bug in Cerius2/ADF module? | Pierre Kennepohl | 1999-07-07 00:31:14 |
| restarting a frequency calculation? | Pierre Kennepohl | 1999-07-01 23:09:24 |
| Calculating BSSE | Mark Saeys | 1999-06-25 17:43:18 |
| ADF-LIST | Stanislas Remy | 1999-06-24 13:26:11 |
| TBMD | Sai-Cheong CHUNG | 1999-06-11 12:34:38 |
| pb in reading * in irrep labels | Henry Chermette | 1999-06-11 11:27:01 |
| (no subject) | Stanislas Remy | 1999-05-26 11:16:56 |
| ADF-LIST | Stanislas Remy | 1999-05-26 11:18:35 |
| Variational collapse ? | Jun LI | 1999-05-12 20:38:31 |
| data file for Pt.4f (IV) | Mark Saeys | 1999-05-06 12:18:37 |
| Error: kfrdnr: Attempt to read too many reals | Mark Saeys | 1999-05-05 16:34:03 |
| Transition state procedure questions... | Gregory A. Landrum | 1999-04-21 17:21:31 |
| ADF Error? | Timothy Lovell | 1999-04-19 04:34:15 |
| Errormessage in spinorbit-run | Frank Glahe | 1999-04-17 12:13:31 |
| PVM problems on a Origin2000 | Roelant Harmsen | 1999-04-16 08:29:00 |
| Re: PVM problems on a Origin2000 | Omar Stradella | 1999-04-16 17:06:23 |
| error message | Jeroen van Gestel | 1999-04-14 12:14:17 |
| problem with linear transit | Jeroen van Gestel | 1999-04-13 11:46:39 |
| Program to visualize vibrations | Dr. Reinaldo Pis Diez | 1999-03-30 21:01:20 |
| Summary: Constrains to Cartesian Coordinates | G. Matthias Ullmann | 1999-03-15 21:28:31 |
| Constrains to Cartesian Coordinates | G. Matthias Ullmann | 1999-03-15 02:20:58 |
| ADF on alpha_linux | leo | 1999-03-04 11:33:41 |
| ADF on alpha_linux | leo | 1999-03-03 18:40:01 |
| Race condition in MPI ADF? | Thomas A. Spraggins | 1999-02-27 18:58:22 |
| pentium_linux/ctc.o (summary) | Elmer | 1999-02-26 13:38:15 |
| pentium_linux/ctc.o | Elmer | 1999-02-25 20:35:23 |
| NBX ERROR. HULL | Stefan Portmann | 1999-02-25 09:39:58 |
| ppcbr4.d | Thomas A. Spraggins | 1999-02-23 15:59:39 |
| Problems with freq. calculations | Reinaldo Pis Diez | 1999-02-17 13:18:13 |
| ADF and MPI. | Christian Jardine | 1999-02-17 16:10:45 |
| Fout melding | Roelant Harmsen | 1999-02-16 18:23:40 |
| Re: Fout melding | Dr JE McGrady | 1999-02-18 22:17:02 |
| ADF2.3 on Linux tips | Olivier Visser | 1999-02-04 14:01:03 |
| ADF compiling problems for Red Hat Linux | Luis Veiros | 1999-02-03 17:37:56 |
| (no subject) | Alessandro Bencini | 1999-01-22 17:12:02 |
| DPhil studentship | John McGrady | 1999-01-14 13:04:46 |
| Postdoc position | maria jose calhorda | 1998-12-29 18:16:04 |
| Portland Fortran | Luigi Cavallo | 1998-12-30 13:04:33 |
| Gradients! | Oystein Espelid | 1998-12-14 15:52:47 |
| MPI Installation of ADF | Thomas A. Spraggins | 1998-11-04 19:06:48 |
| Restricted Calculation with Unpaired Electrons? | Matthew A. Lynn | 1998-10-28 19:15:54 |
| Quantum BioInorganic Chemistry (QBIC) '99 | Nik Kaltsoyannis | 1998-10-13 10:36:11 |
| ADF and linux | PAUL Jean-Francois | 1998-10-06 11:12:53 |
| Re: ADF and linux | Fabio Mariotti | 1998-10-06 14:37:40 |
| --> Re: ADF and linux | pedro lopes | 1998-10-13 17:58:55 |
| --> Re: ADF and linux | Dr JE McGrady | 1999-02-12 14:45:01 |
| Parallel ADF on Linux/Intel | Dr. Peter Burger | 1998-09-29 09:21:38 |
| Re: Parallel ADF on Linux/Intel | Gregory A. Landrum | 1998-09-29 13:11:19 |
| Linux & ADF | Jochen Autschbach | 1998-08-19 19:35:56 |
| Re: Linux & ADF | Reinaldo Pis Diez | 1998-07-20 07:11:15 |
| Preliminary Informations | Alessandro Bencini | 1998-08-19 15:48:29 |
| Freq and ghosts | Olivier Couronne | 1998-08-17 17:01:38 |
| Re:Freq and ghosts | Frank Glah | 1998-08-18 10:05:33 |
| unwanted e-mail | Olivier Visser | 1998-08-17 15:05:49 |
| ADF and Linux | Luis Padilla-Campos | 1998-08-06 02:46:49 |
| ADF and Linux | Luis Padilla-Campos | 1998-08-06 02:31:35 |
| create modus | Elke Hunstock | 1998-08-05 14:08:34 |
| subkey and subend | Roelant Harmsen | 1998-08-04 16:56:13 |
| Symmetry of the orbitals | Roelant Harmsen | 1998-07-31 16:30:27 |
| fragment files (2) | Meike Reinhold | 1998-07-28 15:32:08 |
| calculations with fragments files | Meike Reinhold | 1998-07-27 16:44:03 |
| ADF and MOLDEN: bug fixed. | Fabio Mariotti | 1998-07-25 11:30:52 |
| MOLDEN, ADF - BUG!! | Fabio Mariotti | 1998-07-18 12:55:19 |
| DENSF error | Roelant Harmsen | 1998-07-16 16:45:10 |
| MOLDEN, ADF, ADFrom and Frequencies (New ADFrom)! | Fabio Mariotti | 1998-07-15 19:13:53 |
| ADF to Molden! | Oystein Espelid | 1998-07-14 14:44:21 |
| Fragment-Files from older Versions | Frank Glah | 1998-07-01 15:21:09 |
| Fe clusters | David Willock | 1998-06-26 20:44:49 |
| Last Call for Papers - Canadian Symposium on Theoretical Chem | ldeng_at_email.domain.hidden | 1998-06-26 17:54:36 |
| Quantum BioInorganic Chemistry Meeting | Nik Kaltsoyannis | 1998-06-23 15:11:28 |
| BAND examples | William F. Schneider | 1998-06-12 16:17:43 |
| (from CCL):Barcelona, July 9th, Seminar on ADF Applications | Olivier Visser | 1998-06-11 16:04:20 |
| list software | Olivier Visser | 1998-06-10 14:53:38 |