| Subject | Author | Date |
| | Marcel Swart | 2003-06-10 12:53:59 |
| | Anas Natsheh | 2003-05-21 16:19:23 |
| | Marcel Swart | 2003-05-21 10:47:38 |
| "SPHERE TOO LARGE" |
| | Henning Heiberg-Andersen | 2003-09-19 10:46:10 |
| (job) Senior Drug Discovery Applications Scientist - New York |
| | Work Wonders Staffing | 2003-08-08 20:06:55 |
| (no subject) |
| | Mariela Finetti | 2003-08-12 18:37:51 |
| | Theodoor de Jong | 2003-08-11 16:34:25 |
| | C.A.Sams | 2003-05-21 10:31:44 |
| a different bug in BAND response calculations (tcdft) |
| | MANUEL PEREZ JIGATO | 2003-06-11 16:38:19 |
| A question about Mayer's bond index |
| | Nuno A. G. Bandeira | 2003-10-09 17:33:49 |
| | Nuno A. G. Bandeira | 2003-10-09 17:22:14 |
| | Stan van Gisbergen | 2003-10-09 10:41:00 |
| | Nuno A. G. Bandeira | 2003-10-08 17:36:53 |
| | wangbw | 2003-10-08 16:18:48 |
| A qustion about possible NBO analysis in ADF |
| | Stan van Gisbergen | 2003-10-06 17:04:22 |
| | wangbw | 2003-10-06 15:33:53 |
| about memory |
| | Stan van Gisbergen | 2003-11-25 12:29:22 |
| | Jardillier Nicolas | 2003-11-24 11:13:37 |
| About Optim. step report |
| | Drew McCormack | 2003-09-18 11:57:17 |
| | Masroor Ahmad | 2003-09-18 09:59:32 |
| about oscillator strength of singlet to triplet by TDDFT |
| | wang xiaojing | 2003-05-04 10:00:11 |
| ADF 2003 |
| | Nuno A. G. Bandeira | 2003-03-23 15:13:53 |
| ADF 2003 Windows + Cygwin |
| | Erik van Lenthe | 2003-03-24 14:16:54 |
| ADF basis-set |
| | Serguei Patchkovskii | 2003-02-05 16:04:23 |
| | Erik van Lenthe | 2003-02-05 12:09:48 |
| | Marcel Swart | 2003-02-05 11:00:25 |
| | Michael Patzschke | 2003-02-05 10:07:06 |
| ADF failure in a spin-orbit calc. |
| | Alessandro Bagno | 2003-05-05 15:47:01 |
| adf geometry transformation |
| | Li, Jun | 2003-06-30 20:07:21 |
| | Nuno A. G. Bandeira | 2003-06-30 20:04:27 |
| | Olivier Visser | 2003-06-30 18:04:49 |
| | Yubo Fan | 2003-06-30 17:45:18 |
| ADF on AMD-Athlon hardware |
| | Wadepohl | 2003-11-07 10:15:08 |
| ADF problem |
| | Yinghua Shen | 2003-08-19 19:51:41 |
| | Patrick Crewdson | 2003-04-11 19:59:39 |
| ADF runs VERY slow on dual Athlon box. |
| | Marcel Swart | 2003-01-10 20:15:41 |
| | Li, Jun | 2003-01-10 18:20:17 |
| | Tris Youngs | 2003-01-10 15:34:21 |
| adfview errors |
| | DingWang Yuan | 2003-11-14 04:38:04 |
| Archive Online |
| | Jason DAcchioli | 2003-06-10 19:43:10 |
| | Olivier Visser | 2003-06-10 17:58:43 |
| archive public |
| | Olivier Visser | 2003-06-30 17:51:17 |
| ask for questions |
| | ¹ØÍþ | 2003-09-02 15:19:49 |
| Athlon XP or P4? |
| | Stan van Gisbergen | 2003-06-03 17:25:06 |
| | Drew McCormack | 2003-06-03 15:36:14 |
| | Alex Angerhofer | 2003-06-03 15:15:45 |
| BAND-tddft for 2-dimensional slabs (surfaces) |
| | MANUEL PEREZ JIGATO | 2003-08-20 08:36:56 |
| basis set error |
| | Herr Sonnenberg | 2003-06-27 19:43:16 |
| Becke-Perdew vs. BP86 |
| | Marcel Swart | 2003-12-18 16:21:38 |
| big calcul |
| | Stan van Gisbergen | 2003-11-25 12:23:46 |
| | Jardillier Nicolas | 2003-11-21 12:24:33 |
| Block Length |
| | Stan van Gisbergen | 2003-11-25 11:11:35 |
| | Juan María García Lastra | 2003-11-24 20:42:55 |
| | Juan María García Lastra | 2003-11-24 20:41:23 |
| BLYP functional in ADF |
| | Irina Novozhilova | 2003-07-15 18:49:22 |
| BSSE and relativistic options |
| | angelo vargas | 2003-06-13 14:22:12 |
| | Jochen Autschbach | 2003-06-12 20:28:15 |
| | angelo vargas | 2003-06-03 15:34:37 |
| | angelo vargas | 2003-06-03 10:37:09 |
| C2 symmetry |
| | Irina Novozhilova | 2003-12-02 23:10:25 |
| Calgary Ph.D. studentships in computational chemistry |
| | Tom Ziegler | 2003-12-02 19:49:23 |
| Change to the ADF-LIST archive: public and searchable! |
| | Olivier Visser | 2003-06-20 15:49:51 |
| chi and epsilon in BAND TDDFT |
| | Serguei Patchkovskii | 2003-04-09 01:08:06 |
| CIO_ERROR |
| | Stan van Gisbergen | 2003-11-03 10:34:17 |
| | Bin Deng | 2003-11-02 04:22:40 |
| | chiara.maccato | 2003-10-20 11:02:41 |
| comment on accuracy parameter in BAND input file |
| | MANUEL PEREZ JIGATO | 2003-06-06 18:43:21 |
| Conversion from CML format |
| | Henry Chermette | 2003-08-25 08:38:04 |
| | Ichiro Nagano | 2003-08-25 05:16:35 |
| Coordinates in Restrt file |
| | Masroor, Ahmad Bangesh | 2003-04-03 17:01:45 |
| COSMO and FRAGMENTS APPROACH |
| | Els van Besien | 2003-07-25 10:08:29 |
| Date: Wed, 26 Mar 2003 14:10:07 +0100 |
| | Masroor, Ahmad Bangesh | 2003-03-26 14:08:58 |
| Digits for geometry |
| | Marcel Swart | 2003-12-10 09:03:13 |
| | Yinghua Shen | 2003-12-10 01:59:36 |
| DIIS in Geometry Optimization |
| | Marcel Swart | 2003-09-08 14:22:48 |
| | Drew McCormack | 2003-09-08 14:16:43 |
| | Masroor Ahmad | 2003-09-08 13:06:56 |
| Double-group symmetry |
| | Ramiro Arratia | 2003-12-04 19:25:30 |
| | Maximiliano Segala | 2003-12-04 18:22:28 |
| electrostatic potential for excited states ? |
| | Lamine Madjet | 2003-04-08 15:01:28 |
| epsfit |
| | Rauzy Cédrick | 2003-05-19 14:57:47 |
| error in Polyhe |
| | Marcel Swart | 2003-05-12 16:30:40 |
| | Espen Tangen | 2003-05-11 12:12:58 |
| ESR A-tensor benchmarking? |
| | Jochen Autschbach | 2003-04-09 12:27:38 |
| | Erik van Lenthe | 2003-04-09 09:49:58 |
| | Jason DAcchioli | 2003-04-05 20:42:14 |
| EU postdoc fellowship with SCM and Baerends Theoretical Chemistry group |
| | Stan van Gisbergen | 2003-02-05 18:02:01 |
| Excitation energies |
| | Stan van Gisbergen | 2003-03-14 08:24:21 |
| | Michael Patzschke | 2003-03-13 18:52:42 |
| Excitation energies for large molecules ? |
| | Lamine Madjet | 2003-03-06 12:01:15 |
| external potential |
| | Serguei Patchkovskii | 2003-05-21 15:44:50 |
| | katrin spiegel | 2003-05-21 09:51:32 |
| Extra DFT term (g_xc) too large? |
| | Stan van Gisbergen | 2003-11-14 09:13:12 |
| | Lefteris Danos | 2003-11-13 16:32:20 |
| file format converting |
| | Marcel Swart | 2003-05-23 17:38:37 |
| file-space estimate for BAND at runtime |
| | MANUEL PEREZ JIGATO | 2003-06-03 16:43:02 |
| Fixing atoms in cartesian and internal space |
| | Michael Seth | 2003-02-26 21:16:21 |
| | Timm Essigke | 2003-02-26 18:49:08 |
| | Serguei Patchkovskii | 2003-02-26 17:47:12 |
| | Timm Essigke | 2003-02-26 17:22:17 |
| | Timm Essigke | 2003-02-26 17:08:18 |
| | Timm Essigke | 2003-02-26 16:41:43 |
| FOURTH POINT NOT FOUND |
| | Els van Besien | 2003-07-02 09:46:51 |
| FRAGMENTS APPROACH |
| | Els van Besien | 2003-07-15 11:08:04 |
| Full set of K points in band |
| | Serguei Patchkovskii | 2003-06-10 21:44:08 |
| Fwd: PDF position in TD-DFT at Calgary |
| | Tom Ziegler | 2003-02-09 19:54:02 |
| Ghost atoms for vacancies in solids |
| | MANUEL PEREZ JIGATO | 2003-06-13 20:09:50 |
| Gradient is not reproduced |
| | Masroor Ahmad | 2003-08-07 12:03:08 |
| Hessian Update |
| | Masroor Ahmad | 2003-07-02 12:44:42 |
| heterogenous clusters |
| | Wadepohl | 2003-01-21 10:52:55 |
| hexagonal cells- BAND |
| | MANUEL PEREZ JIGATO | 2003-06-17 12:33:40 |
| HOMO-LUMO gap |
| | Li, Jun | 2003-07-03 18:11:49 |
| | dwyuan_at_email.domain.hidden | 2003-07-03 04:42:18 |
| | dwyuan_at_email.domain.hidden | 2003-07-03 10:47:23 |
| how input k-point in BAND |
| | cslin | 2003-09-06 05:40:49 |
| How to caculate frequencies in BAND? |
| | zmx\(fjirsm\) | 2003-04-29 04:56:01 |
| How to correctly specify SAOP input? |
| | Masroor Ahmad | 2003-12-09 16:20:51 |
| how to interchange two orbitals |
| | bingwuwang | 2003-10-15 10:48:08 |
| INCONSISTENCY ROTPLG |
| | Stan van Gisbergen | 2003-11-19 09:02:30 |
| | Yinghua Shen | 2003-11-19 06:47:03 |
| information from RESPONSE part in BAND |
| | MANUEL PEREZ JIGATO | 2003-06-16 15:29:42 |
| Internal list of elements |
| | Espen Tangen | 2003-08-27 15:43:03 |
| Irreducible representations in double-group symmetry |
| | Maximiliano Segala | 2003-10-14 15:25:05 |
| is there anyone who can give me an input file for PDOS calculation? |
| | Bin Deng | 2003-11-06 05:58:33 |
| Job announcement |
| | Paul L. de Boeij | 2003-03-04 17:15:56 |
| Job opening at SCM for Scientific Software Developer |
| | Stan van Gisbergen | 2003-12-18 17:36:37 |
| k-points of full BZ |
| | Paul L. de Boeij | 2003-06-11 17:10:58 |
| kfopvr: Attempt to open unknown variable : |
| | ALBERT POATER TEIXIDOR | 2003-07-09 14:16:59 |
| kfopvr: Attempt to open unknown variable : qscal_A |
| | Andrey V. Tutukin | 2003-07-01 18:13:06 |
| List of all MOs |
| | Maximiliano Segala | 2003-02-18 23:51:29 |
| MAPPING FAILED - error |
| | Els van Besien | 2003-06-30 16:31:38 |
| mass email asking for help, if not interested, please delete it |
| | Yinghua Shen | 2003-05-29 20:55:27 |
| Maximum memory exceeded problem |
| | Reinaldo Pis Diez | 2003-06-09 12:45:01 |
| maxmemoryusage |
| | Jardillier Nicolas | 2003-11-24 15:59:25 |
| Mayer's bond order |
| | Irina Novozhilova | 2003-10-08 19:00:01 |
| Memory error |
| | Marcel Swart | 2003-10-22 15:45:37 |
| | Espen Tangen | 2003-10-22 14:10:16 |
| Memory trouble |
| | Espen Tangen | 2003-01-17 12:54:28 |
| MO analysis |
| | Marcel Swart | 2003-10-18 09:49:33 |
| | Herr Sonnenberg | 2003-10-17 20:43:46 |
| Natural Bond Orbital analysis |
| | Nuno A. G. Bandeira | 2003-02-05 19:39:34 |
| NBO within ADF |
| | Stan van Gisbergen | 2003-09-23 12:57:56 |
| | Nuno A. G. Bandeira | 2003-09-22 20:06:51 |
| | Stan van Gisbergen | 2003-09-22 17:48:05 |
| | Luigi Cavallo | 2003-09-19 18:30:16 |
| nmr calculations |
| | Alessandro Bagno | 2003-02-21 11:12:22 |
| No apparent progress in computation |
| | Henning Heiberg-Andersen | 2003-11-26 11:05:38 |
| occupation |
| | Nuno A. G. Bandeira | 2003-07-11 04:57:10 |
| | Li, Jun | 2003-07-11 03:15:09 |
| | Luo Yi | 2003-07-09 08:33:42 |
| | dwyuan_at_email.domain.hidden | 2003-07-09 07:16:09 |
| OCCUPATIONS data block |
| | Anas Natsheh | 2003-06-08 23:09:12 |
| OCCUPATIONS keyword |
| | Jason DAcchioli | 2003-05-27 00:31:24 |
| Optimization procedures |
| | C.A.Sams | 2003-11-10 12:40:27 |
| option for STO in BAND |
| | MANUEL PEREZ JIGATO | 2003-12-12 13:56:47 |
| optmize the excited state structure |
| | Michael Atanasov | 2003-08-14 09:44:28 |
| | cslin | 2003-08-13 14:06:43 |
| Orbital localization |
| | Jochen Autschbach | 2003-07-29 15:26:19 |
| | Nuno A. G. Bandeira | 2003-07-23 05:03:49 |
| Organic anions and diffuse functions |
| | Jason DAcchioli | 2003-08-07 00:58:30 |
| Ovlbas key |
| | Stan van Gisbergen | 2003-07-01 08:49:32 |
| | Nuno A. G. Bandeira | 2003-06-30 17:28:26 |
| parallel run |
| | dwyuan_at_email.domain.hidden | 2003-03-17 15:39:45 |
| Phenyl rings in PPhxR3-x complexes |
| | Thomas Gilbert | 2003-01-29 22:38:00 |
| Positive HOMO values |
| | Masroor Ahmad | 2003-12-05 11:21:44 |
| Postdoctoral Fellowships |
| | Ramiro Arratia | 2003-12-04 18:45:33 |
| PostDoctoral Position |
| | Marie-Liesse DOUBLET | 2003-02-18 10:13:37 |
| Postdoctoral Position in Winnipeg, Manitoba, Canada |
| | H. Georg Schreckenbach | 2003-08-13 18:36:31 |
| print Smat |
| | Irina Novozhilova | 2003-10-06 22:42:05 |
| problem with threads in parallel run |
| | MANUEL PEREZ JIGATO | 2003-10-14 09:43:36 |
| Problems with ADF2003.01 |
| | Stan van Gisbergen | 2003-06-23 11:42:35 |
| | Drew McCormack | 2003-06-23 11:42:26 |
| | Teresa Barriuso | 2003-06-23 10:49:30 |
| problems with epr of large systems |
| | Alex Angerhofer | 2003-05-23 14:05:46 |
| | Serguei Patchkovskii | 2003-05-23 13:09:28 |
| | Marcel Swart | 2003-05-23 12:53:27 |
| | Alex Angerhofer | 2003-05-22 22:57:44 |
| processors benchmarks etc. |
| | Drew McCormack | 2003-10-31 22:39:29 |
| | Stan van Gisbergen | 2003-11-03 10:23:12 |
| | H. Georg Schreckenbach | 2003-10-31 19:03:28 |
| processors, benchmarks: summary |
| | H. Georg Schreckenbach | 2003-11-03 17:53:35 |
| QMMM frequencies |
| | Marcel Swart | 2003-11-18 11:32:37 |
| | Karine Costuas | 2003-11-18 09:43:13 |
| query on linear dependence of fit functions |
| | Roar A. Olsen | 2003-10-28 12:06:57 |
| | MANUEL PEREZ JIGATO | 2003-10-28 09:15:09 |
| Question about B3LYP |
| | Stan van Gisbergen | 2003-10-06 11:50:26 |
| | bingwuwang | 2003-10-06 09:12:13 |
| Question about Basis Sets |
| | Marcel Swart | 2003-08-18 09:10:40 |
| | Stan van Gisbergen | 2003-08-18 09:00:58 |
| | Sebas | 2003-08-18 05:40:10 |
| question about deta SCF method |
| | bingwuwang | 2003-10-15 11:07:36 |
| question about lam/mpi and adf |
| | zmx(fjirsm) | 2003-01-16 09:12:06 |
| question about spin-orbit coupling calculation |
| | Wang Mingwei | 2003-12-31 11:12:47 |
| Question about TDDFT |
| | kiran boggavarapu | 2003-08-12 20:33:40 |
| | Charles Edwin Webster | 2003-08-12 20:05:12 |
| | Li, Jun | 2003-08-12 19:49:48 |
| | Yinghua Shen | 2003-08-12 05:26:33 |
| Questions about comparing excited state energies |
| | Serguei Patchkovskii | 2003-01-24 01:07:44 |
| | Michael Drummond | 2003-01-24 00:49:55 |
| QZ4P basis for BAND |
| | MANUEL PEREZ JIGATO | 2003-06-10 18:27:04 |
| rdt21 |
| | Karine Costuas | 2003-03-19 11:50:05 |
| relativistic effect |
| | Yinghua Shen | 2003-12-19 04:21:20 |
| requirements for BAND |
| | Hans Vansweevelt | 2003-03-14 13:22:52 |
| Restart an incomplete optimization |
| | Luo Yi | 2003-07-01 04:51:11 |
| | Yubo Fan | 2003-07-01 03:54:01 |
| restart of TDDFT with BAND (not ADF) |
| | MANUEL PEREZ JIGATO | 2003-05-30 07:54:47 |
| RV: Problems with SAOP |
| | Juan María García Lastra | 2003-11-13 15:51:05 |
| | Juan María García Lastra | 2003-11-13 15:10:53 |
| scaling of BAND |
| | Hans Vansweevelt | 2003-03-20 10:57:33 |
| segmentation fault |
| | Stan van Gisbergen | 2003-10-23 15:56:04 |
| | Masroor Ahmad | 2003-10-23 23:27:23 |
| | Masroor, Ahmad Bangesh | 2003-03-24 15:34:52 |
| segmentation fault on linux |
| | mihail atanasov | 2003-03-18 16:10:31 |
| | Hans Vansweevelt | 2003-03-18 14:26:25 |
| slow calculations |
| | Alessandro Bagno | 2003-06-06 12:13:44 |
| Spin orbit calculation, SFO MO coefficients? |
| | Jochen Autschbach | 2003-05-15 08:34:08 |
| | Nuno A. G. Bandeira | 2003-05-14 20:11:39 |
| | Erik van Lenthe | 2003-05-14 13:35:04 |
| | Marcel Swart | 2003-05-13 10:15:06 |
| | Pio Baettig | 2003-05-13 10:14:51 |
| spin-orbit |
| | Mohamed Zbiri | 2003-10-14 10:20:15 |
| steep 1s basis sets |
| | Erik van Lenthe | 2003-05-23 10:21:49 |
| | Kris Harris | 2003-05-22 20:48:52 |
| structure formate convertor |
| | angelo vargas | 2003-03-19 12:35:10 |
| | Anas Natsheh | 2003-03-10 20:41:47 |
| TD_CDFT in BAND/ADF |
| | Paul L. de Boeij | 2003-06-10 14:45:31 |
| TDDFT checkups |
| | MANUEL PEREZ JIGATO | 2003-05-30 07:59:54 |
| TDDFT with Band |
| | Dr Adam Bridgeman | 2003-08-12 23:51:37 |
| thank you for reply |
| | xu gang | 2003-02-04 01:28:23 |
| Theoretical studies of Ziegler-Natta catalysts in Calgary |
| | Tom Ziegler | 2003-08-19 16:56:32 |
| Time-Dependent Density-Functional Theory: Prospects and Applications |
| | Fernando Nogueira | 2003-12-09 13:13:13 |
| Time-Dependent DFT Nomenclature |
| | Stan van Gisbergen | 2003-02-04 09:52:37 |
| | Michael Drummond | 2003-02-04 02:04:20 |
| TOO MANY VARIABLES. INPVAR |
| | Marcel Swart | 2003-10-15 16:34:39 |
| | Ducéré Jean-Marie | 2003-10-15 14:48:45 |
| Total charge density |
| | dwyuan_at_email.domain.hidden | 2003-04-19 10:45:35 |
| Unknown Error message |
| | Herr Sonnenberg | 2003-03-07 17:39:25 |
| Unusual output |
| | Jason DAcchioli | 2003-11-11 22:47:21 |
| UV-Vis Spectra |
| | Stan van Gisbergen | 2003-08-19 17:37:41 |
| | Patrick Crewdson | 2003-08-19 16:47:55 |
| Vacancies for two Ph.D. students f/m at VU, Amsterdam |
| | Matthias Bickelhaupt | 2003-02-18 17:21:03 |
| Visualization for ADF-BAND |
| | Jan-Willem Handgraaf | 2003-08-27 09:59:08 |
| | Lindsay Roy | 2003-08-25 19:56:56 |
| Wanted: Troublesome geometry optimizations |
| | Drew McCormack | 2003-06-03 15:41:15 |
| warning message |
| | MANUEL PEREZ JIGATO | 2003-06-13 21:30:34 |
| warning message running BAND |
| | Olivier Visser | 2003-06-10 14:10:57 |
| | MANUEL PEREZ JIGATO | 2003-06-09 10:07:47 |
| | Roar A. Olsen | 2003-06-06 19:04:42 |
| | MANUEL PEREZ JIGATO | 2003-06-06 17:28:06 |
| | Roar A. Olsen | 2003-06-05 19:38:34 |
| | MANUEL PEREZ JIGATO | 2003-06-05 17:09:59 |
| What limited ADF one job/one time? |
| | Fred Youhanaie | 2003-01-20 14:02:23 |
| | Marcel Swart | 2003-01-17 10:11:20 |
| | Olivier Visser | 2003-01-20 12:38:59 |
| | zmx(fjirsm) | 2003-01-17 09:35:13 |
| which is the closest XC functional to BLYP in Gaussian98 |
| | Marcel Swart | 2003-08-12 17:25:52 |
| zero vector in R3ANGL |
| | swart_at_email.domain.hidden | 2003-03-10 12:48:08 |
| | Masroor, Ahmad Bangesh | 2003-03-10 12:16:45 |