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