| 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 p |