| Subject | Author | Date |
| problems with use of SICOEP | Jose C. Conesa | 2004-12-30 13:49:16 |
| 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 |
| 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 |
| --> Re: UV-Vis Spectra | S.I.Gorelsky | 2004-01-21 03:11:39 |