| Author | Subject | Date |
| ALBERT POATER TEIXIDOR |
| | biradical | 2004-08-13 19:50:43 |
| | biradical | 2004-08-13 19:52:55 |
| Alessandro Bagno |
| | COSMO options | 2004-12-14 09:16:40 |
| Alex Angerhofer |
| | g-tensor calculations in presence of external field? | 2004-01-09 04:40:09 |
| Alexei Yakovlev |
| | Re: Molekel | 2004-11-04 17:22:51 |
| | RE: Opteron | 2004-10-03 16:24:10 |
| Ben Herbert |
| | Re: Linear Transit vs Intrinsic Reaction Coordinate | 2004-04-18 23:09:53 |
| | MAXMEMORYUSAGE Keyword | 2004-03-22 16:05:43 |
| bingwuwang |
| | Re: matrix output | 2004-03-22 10:31:12 |
| | matrix output | 2004-03-22 09:49:08 |
| Carles Bo |
| | Postdoct position at ICIQ, Tarragona, Spain | 2004-10-14 10:40:05 |
| Carlos Cárdenas |
| | forces on atoms | 2004-11-11 13:22:44 |
| Charles Edwin Webster |
| | Re: biradical | 2004-08-13 22:02:27 |
| DingWang Yuan |
| | help | 2004-08-17 04:39:08 |
| | hi | 2004-07-12 14:17:35 |
| | Second hyperpolarizablities | 2004-06-29 16:02:29 |
| dlichten_at_email.domain.hidden |
| | Fock matrix | 2004-12-18 07:18:51 |
| | spin density with densf? | 2004-10-30 08:27:23 |
| dwyuan_at_email.domain.hidden |
| | hyperpolarizabilities calculations | 2004-10-17 04:54:57 |
| | third harmonic generation | 2004-10-13 02:45:04 |
| Elena Shulakova |
| | (no subject) | 2004-10-13 15:10:40 |
| Els van Besien |
| | scf convergence | 2004-11-09 15:43:01 |
| | NO TRANSFORMATION FOUND | 2004-10-25 11:36:55 |
| Erik van Lenthe |
| | Re: NMR MO analysis problem | 2004-11-22 15:09:28 |
| | Re: SO-wavefunction.. | 2004-06-23 10:34:31 |
| | Re: Reference for NQCC needed | 2004-06-11 11:33:07 |
| | Re: Problem with ADF2004 | 2004-06-08 17:32:40 |
| | Re: Spin-Orbit coupling SFO analysis | 2004-03-26 10:02:24 |
| | Re: Scaled ZORA energy correction | 2004-03-23 10:00:13 |
| | Re: lanthanium | 2004-03-02 10:52:42 |
| | Re: fractional occupations and esr properties. | 2004-02-20 10:38:22 |
| | Re: ADF and network | 2004-02-09 18:17:30 |
| erika |
| | occupation in an unrestricted fragment | 2004-02-17 12:02:15 |
| Espen Tangen |
| | what does these messages mean? | 2004-12-08 11:04:31 |
| | How to get the coordinate file out of a calculation | 2004-11-11 23:01:21 |
| | Molekel | 2004-11-04 16:20:39 |
| | List of all MO´s | 2004-09-13 17:00:05 |
| gas5x_at_email.domain.hidden |
| | Scaled ZORA energy correction | 2004-03-22 17:38:00 |
| Grigory Shamov |
| | "NO INDEPENDED BASIS PNTGRP" error | 2004-10-15 22:00:48 |
| | Scaled ZORA energy correction | 2004-03-22 17:06:46 |
| GuanWei |
| | Fw: ADFrom£¡ | 2004-11-08 01:48:41 |
| Gustavo Mercier |
| | proper use of stoll option? | 2004-07-23 02:32:17 |
| | ADF and fitting charges to MEP | 2004-06-03 03:13:20 |
| H. Georg Schreckenbach |
| | Postdoctoral Position in Winnipeg, Canada | 2004-10-20 23:12:05 |
| | Graduate student positions in Winnipeg, MB, Canada | 2004-01-14 22:36:36 |
| Helene Dinsdale |
| | NMR MO analysis problem | 2004-11-19 13:45:52 |
| Henning Heiberg-Andersen |
| | The Coulomb potential shown by ADFview | 2004-11-02 15:37:05 |
| | Too many points for DENSF | 2004-09-14 16:24:43 |
| | Re: ADF, point groups and large molecules | 2004-09-14 09:04:54 |
| | RE: ADF, point groups and large molecules | 2004-09-06 16:21:48 |
| | Re: help | 2004-09-06 16:11:55 |
| | ADF, point groups and large molecules | 2004-09-03 19:47:44 |
| | Occupation numbers | 2004-09-03 14:02:38 |
| | QM/MM force fields | 2004-08-30 16:09:50 |
| Iordanova, Nedialka I (Nellie) |
| | TiO2 k-points | 2004-01-16 20:26:49 |
| Irina Novozhilova |
| | SAOP and B88P86 orbital ordering | 2004-12-27 23:13:48 |
| | zwitterionic molecules | 2004-04-16 21:32:26 |
| | zwitterionic molecules | 2004-04-15 21:51:44 |
| | Re: occupations | 2004-01-05 20:15:53 |
| | occupations | 2004-01-05 19:09:32 |
| Jason DAcchioli |
| | Error | 2004-03-10 21:15:59 |
| | File error | 2004-02-14 04:31:59 |
| Jason Sonnenberg |
| | Mulliken labels | 2004-05-07 02:09:27 |
| Jochen Autschbach |
| | Re: No print MetaGGA energy? | 2004-06-09 20:58:42 |
| | Postdoctoral position in Computational Chemistry | 2004-06-07 17:12:03 |
| | Re: compiling ADF2.3 on linux? | 2004-03-16 15:57:25 |
| | Re: SYMMETRY values? | 2004-02-03 18:41:00 |
| Jonas Haller |
| | Re: scf convergence | 2004-12-09 17:46:24 |
| Jordi Carbo |
| | MPICH: p4_error Could not gethostbyname | 2004-03-09 11:27:53 |
| Jordi Carbó |
| | MM_calculations_with_ADF | 2004-05-19 17:51:26 |
| Jose C. Conesa |
| | problems with use of SICOEP | 2004-12-30 13:49:16 |
| Josef W. Zwanziger |
| | Reference for NQCC needed | 2004-06-10 16:45:36 |
| | Possible trouble with ADF-BAND Lattice Statement | 2004-05-10 16:26:06 |
| | Fragment efficiency | 2004-04-29 14:08:55 |
| | Geometry optimization troubles | 2004-02-24 20:31:31 |
| | SYMMETRY values? | 2004-02-03 17:14:47 |
| | QTENS and ADF-BAND | 2004-01-13 21:44:54 |
| Juan María García Lastra |
| | Metagga list and total bonding energy | 2004-09-08 19:40:22 |
| | Metagga list and total bonding energy | 2004-09-08 19:33:35 |
| | Again Metagga and slaterdeterminants | 2004-05-12 19:40:57 |
| | Metagga and slaterdeterminants | 2004-05-12 13:24:46 |
| K. Anderson |
| | (job available) | 2004-01-22 22:14:19 |
| Karine Costuas |
| | excitation energies | 2004-03-25 15:41:06 |
| | geometry optimization | 2004-02-02 11:26:48 |
| Kirk Feindel |
| | logfile update | 2004-06-04 18:27:32 |
| Kris Harris |
| | Alternates soln's to file size limit | 2004-08-26 21:56:25 |
| Lasse Jensen |
| | Re: third harmonic generation | 2004-10-13 18:27:39 |
| Laura Michelsen |
| | ERROR 4. POLYHE | 2004-03-15 10:21:57 |
| Lefteris Danos |
| | Re: ADF-List: Sign of hyperpolarizabilities | 2004-08-09 11:21:46 |
| | ADF-List: Sign of hyperpolarizabilities | 2004-08-06 18:27:00 |
| | Hyperpolarisability values | 2004-05-11 16:38:59 |
| | Hyperpolarisability values | 2004-05-11 16:38:59 |
| Li, Jun |
| | RE: ADF, point groups and large molecules | 2004-09-06 22:19:14 |
| | RE: ADF, point groups and large molecules | 2004-09-03 19:59:47 |
| LINDSAY!!! |
| | Tb basis set-4f shell in core | 2004-04-26 18:29:12 |
| Mail Delivery Subsystem |
| | Returned mail: see transcript for details | 2004-07-07 10:34:29 |
| Marcel Swart |
| | Re: SAOP and B88P86 orbital ordering | 2004-12-28 09:45:39 |
| | Re: Molekel | 2004-11-05 09:48:47 |
| | Re: NO TRANSFORMATION FOUND | 2004-10-25 13:31:09 |
| | Re: List of all MO´s | 2004-09-13 20:56:29 |
| | Re: ADF, point groups and large molecules | 2004-09-03 21:49:03 |
| | Re: ADF-List: Sign of hyperpolarizabilities | 2004-08-06 22:06:18 |
| | Re: ADF and fitting charges to MEP | 2004-06-17 15:39:43 |
| | Re: MM_calculations_with_ADF | 2004-05-19 18:10:45 |
| | Re: Again Metagga and slaterdeterminants | 2004-05-12 22:48:17 |
| | Re: Metagga and slaterdeterminants | 2004-05-12 15:40:47 |
| | Re: Gradients in QMMM job | 2004-05-10 15:31:28 |
| | Re: MAXMEMORYUSAGE Keyword | 2004-03-22 21:38:02 |
| | Re: Optimization before Response calculation | 2004-03-12 09:21:33 |
| | DELETE previous mail from today, supposedly from swart@chem.vu.nl | 2004-03-05 14:07:37 |
| | Re: File error | 2004-02-16 08:43:31 |
| | Re: ESR | 2004-02-16 08:39:52 |
| | Re: geometry optimization | 2004-02-02 13:07:02 |
| Masroor Ahmad |
| | Problem with ADF2004 | 2004-06-08 15:13:33 |
| | Re: how to get Ru(II) S=0.5 low spin state? | 2004-04-13 16:41:49 |
| | print ovlbas | 2004-01-15 17:02:19 |
| | missing kidxx (2) | 2004-01-14 13:21:01 |
| | missing kidxx | 2004-01-14 13:12:49 |
| | [ About Ionization Eergy] | 2004-01-04 14:30:14 |
| | About Ionization Eergy | 2004-01-04 14:29:06 |
| Maximiliano Segala |
| | Energy calculation with SAOP | 2004-09-15 19:13:31 |
| | line 132: 26840 Segmentation fault | 2004-02-26 21:59:50 |
| | ADF and network | 2004-02-06 23:31:55 |
| Michael Drummond |
| | Linear Transit vs Intrinsic Reaction Coordinate | 2004-04-18 20:30:17 |
| Mihail Atanasov |
| | (no subject) | 2004-03-25 21:03:32 |
| Nuno A. G. Bandeira |
| | Chemcraft | 2004-12-27 18:31:56 |
| | Orbitalplot | 2004-11-08 19:01:36 |
| Olivier Visser |
| | Re: How to get the coordinate file out of a | 2004-11-12 17:17:02 |
| Paul L. de Boeij |
| | 3-year Postdoc position in Groningen | 2004-03-29 10:44:37 |
| PENKA FOWE Emmanuel |
| | numerical integration | 2004-08-26 10:55:09 |
| | Metagga and Slaterdeterminants | 2004-05-12 13:35:13 |
| Peter Stol |
| | Re: MAXMEMORYUSAGE Keyword | 2004-03-23 10:29:19 |
| Pierre-Yves Morgantini |
| | 11th International Conference on the Applications of Density Functional Theory in Chemistry and Physics (DFT2005) | 2004-10-13 14:10:35 |
| Ramiro Arratia |
| | Computational Chemistry Workshop in Chile | 2004-08-05 18:24:26 |
| | Fw: WORKSHOP IN CHILE | 2004-05-28 23:58:42 |
| | Re: double-group symmetry information | 2004-04-16 14:43:22 |
| | Workshop in Chile | 2004-01-22 21:36:57 |
| Reinaldo Pis Diez |
| | Gradients in QMMM job | 2004-05-10 12:09:31 |
| Ria Broer |
| | vacant chair Theoretical Chemistry Groningen | 2004-09-01 11:55:29 |
| | vacant chair Theoretical Chemistry in Groningen | 2004-08-11 15:30:59 |
| S.I.Gorelsky |
| | SWizard update | 2004-03-25 20:23:07 |
| | Re: UV-Vis Spectra | 2004-01-21 03:11:39 |
| Simone Tomasi |
| | Problems with SCF convergence in calculations with lanthanides | 2004-04-23 18:33:05 |
| Stan van Gisbergen |
| | Re: spin density with densf? | 2004-10-30 18:28:01 |
| | Re: How to get the file for the input of NBO analysis | 2004-10-25 08:30:14 |
| | Re: third harmonic generation | 2004-10-13 08:38:38 |
| | Volunteer needed for testing new, fast ADF executable on Opteron cluster | 2004-09-29 17:57:08 |
| | Free trial for improved visualization modules in ADF-GUI | 2004-09-23 15:54:49 |
| | Re: Too many points for DENSF | 2004-09-16 13:24:54 |
| | Re: Metagga list and total bonding energy | 2004-09-09 11:52:14 |
| | Re: Alternates soln's to file size limit | 2004-08-27 08:36:14 |
| | Re: optimization problem of compound with symmetry C3 | 2004-07-07 10:27:32 |
| | Re: Second hyperpolarizablities | 2004-06-23 08:45:38 |
| | Re: No print MetaGGA energy? | 2004-06-09 09:04:09 |
| | Re: pipe broken | 2004-06-03 09:19:49 |
| | ADF version 2004 released - announcement from SCM | 2004-05-25 12:10:47 |
| | Re: Hyperpolarisability values | 2004-05-12 08:24:48 |
| | Re: ERROR 4. POLYHE | 2004-03-15 19:01:24 |
| | Re: (Hyper) Polarizabilities | 2004-03-08 09:42:22 |
| | Re: line 132: 26840 Segmentation fault | 2004-02-27 08:55:25 |
| | Re: geometry optimization | 2004-02-17 18:19:50 |
| | Re: SYMMETRY values? | 2004-02-03 17:48:39 |
| Stuart Macgregor |
| | Postdoctoral Position | 2004-09-10 09:59:55 |
| Valentina VETERE |
| | fractional occupations and esr properties. | 2004-02-19 15:44:27 |
| vetere_at_email.domain.hidden |
| | SO-wavefunction.. | 2004-06-22 18:06:10 |
| | lanthanium | 2004-02-25 16:18:45 |
| VirusInformation |
| | Résumé Courriels Bloqués (VIRUS) | 2004-07-08 05:02:16 |
| Wadepohl |
| | error in frequencies run | 2004-04-05 16:48:03 |
| Wang Bingwu |
| | about NBO analysis | 2004-10-27 09:00:50 |
| wangbw |
| | How to get the file for the input of NBO analysis | 2004-10-25 06:04:40 |
| wangguo |
| | Re: DIRECT algorithm | 2004-10-22 03:59:31 |
| | DIRECT algorithm | 2004-10-21 13:17:07 |
| | Opteron | 2004-10-03 13:32:06 |
| Wei Haiyan |
| | Converged Problem | 2004-07-18 04:47:17 |
| | No print MetaGGA energy? | 2004-06-09 03:37:16 |
| | how to get Ru(II) S=0.5 low spin state? | 2004-04-12 16:02:02 |
| | i want to get ASF program | 2004-02-28 08:25:58 |
| | unexpected spin Mulliekn populations | 2004-01-12 07:27:21 |
| Wenge Han |
| | compiling ADF2.3 on linux? | 2004-03-16 00:45:08 |
| yan qi |
| | The charge of excited state | 2004-08-27 07:56:33 |
| | The charge of the excitated state | 2004-08-23 02:44:38 |
| | optimization problem of compound with symmetry C3 | 2004-07-07 09:37:10 |
| | The result of TD-DFT | 2004-03-11 09:48:30 |
| | (Hyper) Polarizabilities | 2004-03-07 04:39:24 |
| Yi LUO |
| | bad fit and optimization | 2004-12-03 07:19:54 |
| | irc | 2004-08-09 13:37:51 |
| Yinghua Shen |
| | double-group symmetry information | 2004-04-16 07:19:38 |
| Yuming Sun |
| | Hyperfine coupling constants | 2004-06-23 12:20:15 |
| | Pipe broken | 2004-05-31 01:59:53 |
| | How to compare the calculated A-tensors with experiment | 2004-05-17 02:02:14 |
| | Optimization before Response calculation | 2004-03-12 03:57:00 |
| | ESR | 2004-02-16 07:22:37 |
| | How to calculate the reduction potential? | 2004-01-04 12:35:20 |