| 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 |
| | Serguei Patchkovskii | 2000-09-28 17:16:15 |
| "inconsistent merge of edges. HULL32" |
| | Marcel Swart | 2005-02-10 10:40:59 |
| | Stan van Gisbergen | 2005-02-10 10:03:26 |
| | Masroor Ahmad | 2005-02-09 16:28:02 |
| | Jean-Marie Mouesca | 2005-02-08 13:49:57 |
| "NO INDEPENDED BASIS PNTGRP" error |
| | Grigory Shamov | 2004-10-15 22:00:48 |
| "SPHERE TOO LARGE" |
| | Henning Heiberg-Andersen | 2003-09-19 10:46:10 |
| (from CCL):Barcelona, July 9th, Seminar on ADF Applications |
| | Olivier Visser | 1998-06-11 16:04:20 |
| (graphic) visualization of BAND data |
| | matteo.tusa_at_email.domain.hidden | 2005-05-10 17:17:49 |
| (graphic) visualization of BAND simulations |
| | matteo.tusa_at_email.domain.hidden | 2005-05-10 17:28:58 |
| (Hyper) Polarizabilities |
| | Stan van Gisbergen | 2004-03-08 09:42:22 |
| | yan qi | 2004-03-07 04:39:24 |
| (job available) |
| | K. Anderson | 2004-01-22 22:14:19 |
| (job) Senior Drug Discovery Applications Scientist - New York |
| | Work Wonders Staffing | 2003-08-08 20:06:55 |
| (no subject) |
| | Elena Shulakova | 2004-10-13 15:10:40 |
| | Mihail Atanasov | 2004-03-25 21:03:32 |
| | 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 |
| | owner-adf-list_at_email.domain.hidden | 2002-12-11 15:13:30 |
| | Yinghua Shen | 2002-11-09 21:58:48 |
| | Dora Sousa | 2002-11-04 18:26:07 |
| | Yinghua Shen | 2002-11-03 04:21:02 |
| | Michael Atanasov | 2002-09-20 18:23:10 |
| | kiran boggavarapu | 2002-05-23 21:26:55 |
| | kiran boggavarapu | 2002-03-14 21:47:42 |
| | kiran boggavarapu | 2001-12-13 16:41:06 |
| | Valentina Vetere | 2001-09-20 10:14:13 |
| | Dr. Hatice Can | 2001-04-27 10:00:51 |
| | Samia KAHLAL | 2001-01-08 10:54:39 |
| | xhwan | 2000-10-31 08:41:31 |
| | xhwan | 2000-10-11 03:51:26 |
| | Karine COSTUAS | 2000-09-28 16:02:13 |
| | xhwan | 2000-07-07 07:29:17 |
| | Rodion V. Belosludov | 2000-01-24 09:27:58 |
| | Jean-Philippe Blaudeau | 1999-08-13 00:32:57 |
| | Rodion V.Belosloudov | 1999-07-27 08:50:35 |
| | Stanislas Remy | 1999-05-26 11:16:56 |
| | Alessandro Bencini | 1999-01-22 17:12:02 |
| (pas d'objet) |
| | Ducéré Jean-Marie | 2002-05-24 10:32:05 |
| (ZORA) basis sets in ADF |
| | Erik van Lenthe | 2002-05-17 11:32:52 |
| | H. Georg Schreckenbach | 2002-05-16 16:55:19 |
| 11th International Conference on the Applications of Density Functional Theory in Chemistry and Physics (DFT2005) |
| | Pierre-Yves Morgantini | 2005-04-01 15:39:07 |
| | Pierre-Yves Morgantini | 2004-10-13 14:10:35 |
| 3-year Postdoc position in Groningen |
| | Paul L. de Boeij | 2004-03-29 10:44:37 |
| [ About Ionization Eergy] |
| | Masroor Ahmad | 2004-01-04 14:30:14 |
| [7] Fresh stuff Do you wish to become multi-orgasmic? |
| | Hull | 2006-10-23 11:41:46 |
| a course how to use ADF ? |
| | Maija Lahtela | 2000-03-02 09:16:52 |
| a different bug in BAND response calculations (tcdft) |
| | MANUEL PEREZ JIGATO | 2003-06-11 16:38:19 |
| a question |
| | Wei Haiyan | 2002-09-20 02:18:50 |
| A question about geometry optimization. |
| | Li, Jun | 2005-05-26 18:24:38 |
| | DCC9000 | 2005-05-26 17:55:13 |
| 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 Ionization Eergy |
| | Masroor Ahmad | 2004-01-04 14:29:06 |
| about memory |
| | Stan van Gisbergen | 2003-11-25 12:29:22 |
| | Jardillier Nicolas | 2003-11-24 11:13:37 |
| about MULLIKEN analysis in BNAD |
| | Ke, X. | 2002-09-13 13:15:51 |
| about NBO analysis |
| | Wang Bingwu | 2004-10-27 09:00:50 |
| 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 |
| About pkf and dmpkf |
| | Angel MAÑANES PEREZ | 2002-03-06 10:38:29 |
| about the scratch files |
| | Dai Zhenxiang | 2005-10-20 07:23:35 |
| accuracy of frequencies? |
| | Jun Li | 2001-02-15 15:07:44 |
| | Georg Schreckenbach | 2001-02-15 10:57:32 |
| ADF |
| | Jolly_George_at_email.domain.hidden | 2001-11-15 15:25:30 |
| adf & molekel |
| | Wadepohl | 2001-10-16 10:15:16 |
| adf - memory problems? |
| | Meike Reinhold | 1999-08-02 17:50:20 |
| ADF 2002 EPR/NMR program |
| | Marcel Swart | 2002-03-28 13:13:04 |
| | Gunnar Jeschke | 2002-03-28 07:49:43 |
| ADF 2002.01 - TclTk problem |
| | Olivier Visser | 2002-03-12 16:33:44 |
| 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 and fitting charges to MEP |
| | Marcel Swart | 2004-06-17 15:39:43 |
| | Gustavo Mercier | 2004-06-03 03:13:20 |
| ADF and linux |
| | Dr JE McGrady | 1999-02-12 14:45:01 |
| | pedro lopes | 1998-10-13 17:58:55 |
| | Fabio Mariotti | 1998-10-06 14:37:40 |
| | PAUL Jean-Francois | 1998-10-06 11:12:53 |
| | Luis Padilla-Campos | 1998-08-06 02:46:49 |
| | Luis Padilla-Campos | 1998-08-06 02:31:35 |
| ADF and MOLDEN: bug fixed. |
| | Fabio Mariotti | 1998-07-25 11:30:52 |
| ADF and Molekel |
| | Stan van Gisbergen | 2002-11-22 15:17:33 |
| ADF and MPI. |
| | Christian Jardine | 1999-02-17 16:10:45 |
| ADF and network |
| | Erik van Lenthe | 2004-02-09 18:17:30 |
| | Maximiliano Segala | 2004-02-06 23:31:55 |
| 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 bug needs urgent fixing |
| | Marcel Swart | 2002-08-03 19:20:34 |
| | Rob Deeth | 2002-08-03 12:17:43 |
| ADF compiling problems for Red Hat Linux |
| | Luis Veiros | 1999-02-03 17:37:56 |
| ADF Error |
| | Stuart Macgregor | 2000-11-10 01:21:42 |
| | jose gracia | 1999-11-07 17:50:21 |
| ADF Error? |
| | Timothy Lovell | 1999-04-19 04:34:15 |
| 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 in the FreeBSD OS |
| | Maximiliano Segala | 2001-10-01 20:32:24 |
| ADF interface for AKIRA and SNF codes for frequency calculations |
| | Stan van Gisbergen | 2005-07-25 13:28:09 |
| ADF LIST: count/projection error in IRC run |
| | Michael Palmer | 2002-02-25 18:11:37 |
| ADF List:Block Size too small |
| | Marcel Swart | 2002-11-29 12:43:24 |
| | Grant Anderson | 2002-11-29 12:35:19 |
| ADF news from SCM |
| | Stan van Gisbergen | 2002-03-20 15:41:50 |
| ADF on alpha_linux |
| | leo | 1999-03-04 11:33:41 |
| | leo | 1999-03-03 18:40:01 |
| ADF on AMD-Athlon hardware |
| | Wadepohl | 2003-11-07 10:15:08 |
| ADF on SMP machines |
| | Olivier Visser | 2001-12-14 14:21:56 |
| ADF optimization with multiple minima |
| | Stan van Gisbergen | 2002-11-06 19:15:30 |
| ADF output format - MO contributions |
| | Erik van Lenthe | 2005-11-03 12:30:01 |
| | Kris Harris | 2005-11-01 19:26:03 |
| ADF performance on a Pentium III PC |
| | Dr R J Deeth | 2000-12-14 12:33:51 |
| | Gunnar Jeschke | 2000-12-12 12:57:13 |
| | Stan van Gisbergen | 2000-12-12 13:56:10 |
| | Louwen, J. (Jaap) | 2000-12-11 16:36:28 |
| ADF problem |
| | Yinghua Shen | 2003-08-19 19:51:41 |
| | Patrick Crewdson | 2003-04-11 19:59:39 |
| adf pvm dual Xeon shm Linux box |
| | Marcel Swart | 2005-03-02 16:37:32 |
| | Gustavo Mercier | 2005-03-02 14:40:50 |
| 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 |
| ADF to Molden! |
| | Oystein Espelid | 1998-07-14 14:44:21 |
| ADF Utilities |
| | Andrey V. Tutukin | 2002-04-25 20:11:22 |
| | Andrey V. Tutukin | 2002-04-23 20:19:07 |
| ADF UV-visible for open-shell systems |
| | Michael Seth | 2005-10-30 20:26:56 |
| | may abdelghani | 2005-10-29 12:43:23 |
| ADF version 2004 released - announcement from SCM |
| | Stan van Gisbergen | 2004-05-25 12:10:47 |
| ADF version 2005 released - announcement from SCM |
| | Stan van Gisbergen | 2005-08-26 16:04:16 |
| | Stan van Gisbergen | 2005-08-26 16:04:16 |
| ADF Visualizer |
| | Jayalakshmi | 2002-03-27 23:07:47 |
| ADF with MPI on a Linux Cluster |
| | Serguei Patchkovskii | 2001-03-15 17:23:22 |
| | Matthias Ullmann | 2001-03-14 16:02:24 |
| ADF, point groups and large molecules |
| | Henning Heiberg-Andersen | 2004-09-14 09:04:54 |
| | Li, Jun | 2004-09-06 22:19:14 |
| | Henning Heiberg-Andersen | 2004-09-06 16:21:48 |
| | Marcel Swart | 2004-09-03 21:49:03 |
| | Li, Jun | 2004-09-03 19:59:47 |
| | Henning Heiberg-Andersen | 2004-09-03 19:47:44 |
| adf-1999 |
| | Angela | 1999-10-18 16:03:46 |
| adf-2000.02 + pvm 3.3.11 + loadleveler on IBM/SP2 |
| | Ulrich Senn | 2000-12-05 11:27:35 |
| ADF-Band question |
| | Stanislas Remy | 2000-05-17 17:43:36 |
| ADF-binary + ADFROM = ? |
| | Tor Johansen | 2002-02-28 07:44:02 |
| ADF-LIST |
| | Stanislas Remy | 1999-11-08 08:20:58 |
| | Stanislas Remy | 1999-06-24 13:26:11 |
| | Stanislas Remy | 1999-05-26 11:18:35 |
| ADF-LIST [Fwd: unrestricted calculations-output] |
| | Angela | 2001-05-15 11:01:10 |
| adf-list archive? |
| | M.G. Malott | 2002-07-23 19:25:10 |
| ADF-List: RESP charges |
| | Christian Stadler | 2001-03-02 16:47:35 |
| ADF-List: Sign of hyperpolarizabilities |
| | Lefteris Danos | 2004-08-09 11:21:46 |
| | Marcel Swart | 2004-08-06 22:06:18 |
| | Lefteris Danos | 2004-08-06 18:27:00 |
| adf-list@scm.com |
| | Erik van Lenthe | 2005-10-31 09:54:47 |
| | Alvaro Trueba | 2005-10-28 18:23:42 |
| ADF2.3 on Linux tips |
| | Olivier Visser | 1999-02-04 14:01:03 |
| ADF2001 ? |
| | Dave Price | 2001-11-16 14:58:24 |
| ADF2002 for Mac OS X and Sun, ADF brochure available |
| | Stan van Gisbergen | 2002-05-10 14:49:40 |
| ADF2002.02, ADFview and Windows version |
| | Stan van Gisbergen | 2002-07-12 13:20:13 |
| ADF2005 workshop at ACS meeting and seminar in Philadelphia |
| | Stan van Gisbergen | 2005-08-22 10:09:56 |
| ADF2K convergence |
| | Chris Delfs | 2001-04-27 00:33:16 |
| | Tom Woo | 2001-04-26 14:58:19 |
| | Luigi Cavallo | 2001-04-26 15:12:20 |
| | Dr R J Deeth | 2001-04-25 17:03:49 |
| ADF99 ZORA error msg |
| | Georg Schreckenbach | 1999-07-09 22:52:22 |
| adf: speed w/linux |
| | Wadepohl | 2002-04-18 16:47:27 |
| ADFcompil/PGF90 |
| | Marcel Swart | 2002-07-23 13:18:29 |
| | ALBERT POATER TEIXIDOR | 2002-07-19 11:12:29 |
| | Henry Chermette | 2002-07-09 18:04:32 |
| ADFPLT program. Is SCM still in business now Bert has gone? |
| | Dave Price | 2001-02-19 15:09:01 |
| ADFROM |
| | Jonathan McMaster | 2001-07-25 16:47:26 |
| adfrom on os x |
| | Arjun Mendiratta | 2002-07-08 21:15:16 |
| adfrom segfaults on recent debian linux |
| | Christian Anthon | 2002-04-17 11:39:39 |
| ADFrom£¡ |
| | GuanWei | 2004-11-08 01:48:41 |
| adfview and TAPE41 file |
| | Marcel Swart | 2005-09-30 09:01:58 |
| | Hong Li | 2005-09-29 22:28:48 |
| adfview errors |
| | DingWang Yuan | 2003-11-14 04:38:04 |
| Again Metagga and slaterdeterminants |
| | Marcel Swart | 2004-05-12 22:48:17 |
| | Juan María García Lastra | 2004-05-12 19:40:57 |
| Alternates soln's to file size limit |
| | Stan van Gisbergen | 2004-08-27 08:36:14 |
| | Kris Harris | 2004-08-26 21:56:25 |
| Analytical second derivatives. |
| | Serguei Patchkovskii | 2002-02-18 15:34:35 |
| | Andrey V. Tutukin | 2002-02-18 12:15:42 |
| AOMix-CDA: analysis of charge transfer and polarization |
| | S.I.Gorelsky | 2005-06-10 02:10:38 |
| 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 |
| ASF program |
| | Glen Akibo-Betts | 2002-09-25 16:10:46 |
| 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 |
| atom calculations |
| | Serguei Patchkovskii | 2001-12-13 17:29:44 |
| | kiran boggavarapu | 2001-12-13 16:48:36 |
| B3LYP input |
| | Marcel Swart | 2005-10-01 11:06:36 |
| | Hong Li | 2005-09-30 22:13:01 |
| BAD FIT |
| | Erik van Lenthe | 2002-12-17 16:30:11 |
| | Erik van Lenthe | 2002-12-17 12:42:55 |
| | Xavi | 2002-12-12 12:22:04 |
| | Irina Novozhilova | 2001-11-15 17:05:54 |
| bad fit and optimization |
| | Yi LUO | 2004-12-03 07:19:54 |
| BAND examples |
| | William F. Schneider | 1998-06-12 16:17:43 |
| BAND-tddft for 2-dimensional slabs (surfaces) |
| | MANUEL PEREZ JIGATO | 2003-08-20 08:36:56 |
| basis and fit set |
| | F. Lelj Garolla di Bard | 2000-12-04 12:06:55 |
| basis set error |
| | Herr Sonnenberg | 2003-06-27 19:43:16 |
| bbsrc-funded postdoctoral position |
| | John McGrady | 2001-05-23 18:14:22 |
| Becke-Perdew vs. BP86 |
| | Marcel Swart | 2003-12-18 16:21:38 |
| Bert te Velde is leaving SCM |
| | Stan van Gisbergen | 2001-02-19 15:41:02 |
| Beta release of PDB2ADF |
| | Marcel Swart | 2002-08-05 15:36:52 |
| BFAC parameter in SCF block |
| | Mika Porento | 1999-08-04 09:46:17 |
| big calcul |
| | Stan van Gisbergen | 2003-11-25 12:23:46 |
| | Jardillier Nicolas | 2003-11-21 12:24:33 |
| biradical |
| | ALBERT POATER TEIXIDOR | 2004-08-13 19:50:43 |
| | Charles Edwin Webster | 2004-08-13 22:02:27 |
| | ALBERT POATER TEIXIDOR | 2004-08-13 19:52:55 |
| 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 |
| Bond orders with ADF? |
| | Tom Woo | 2000-11-06 15:59:45 |
| broken symmetry |
| | Karine Costuas | 1999-12-02 18:54:07 |
| 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 |
| BSSE with heavy metal atoms (with core) |
| | Mark Saeys | 1999-07-14 10:35:40 |
| Bug fix release ADF2005.01b available for download |
| | Stan van Gisbergen | 2005-10-18 12:27:01 |
| bug in Cerius2/ADF module? |
| | Pierre Kennepohl | 1999-07-07 00:31:14 |
| Bug in point charge treatment of ADF |
| | Stan van Gisbergen | 2002-08-27 13:18:08 |
| Build your own diffuse basis and fit sets for ADF |
| | Stan van Gisbergen | 2002-09-09 19:02:01 |
| Buy this product now and all women will be yours |
| | Latisha | 2006-10-23 21:27:02 |
| | Eliseo | 2006-10-14 05:27:59 |
| C2 symmetry |
| | Irina Novozhilova | 2003-12-02 23:10:25 |
| Calculating BSSE |
| | Mark Saeys | 1999-06-25 17:43:18 |
| calculations with fragments files |
| | Meike Reinhold | 1998-07-27 16:44:03 |
| 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 |
| Chemcraft |
| | Nuno A. G. Bandeira | 2004-12-27 18:31:56 |
| Chemical/Biological Modeling Position Available |
| | SEMPERBA_at_email.domain.hidden | 2001-12-20 14:48:21 |
| chi and epsilon in BAND TDDFT |
| | Serguei Patchkovskii | 2003-04-09 01:08:06 |
| Child node license problem |
| | Ilia Korobkov | 2005-04-06 17:58:37 |
| Child nodes license problem? |
| | Ilia Korobkov | 2005-04-05 17:25:30 |
| cinch |
| | ate | 2006-10-16 05:28:28 |
| CIO ERROR |
| | Xia Liu | 2005-07-04 23:42:56 |
| cio errors in ADF |
| | Stan van Gisbergen | 2000-09-28 17:25:46 |
| 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 |
| | Ewald Pauwels | 2000-09-20 15:17:58 |
| CIO_error again |
| | Meike Reinhold | 2001-07-28 16:04:53 |
| CIO_ERROR cio_llwrite: lseek failed (TAPE10,fd=6,rec=524203) |
| | Marcel Swart | 2001-12-08 10:06:29 |
| | David Bryce | 2001-12-08 00:08:01 |
| CIO_ERROR, using RESPONSE |
| | Marcel Swart | 2002-03-25 11:46:23 |
| | Christophe Jardin | 2002-03-25 11:10:18 |
| comment on accuracy parameter in BAND input file |
| | MANUEL PEREZ JIGATO | 2003-06-06 18:43:21 |
| compiling ADF |
| | Olivier Visser | 2001-10-22 14:56:17 |
| compiling ADF on linux |
| | Jochen Autschbach | 2001-10-15 02:44:09 |
| | Drew McCormack | 2001-10-14 19:30:02 |
| | Serguei Patchkovskii | 2001-10-14 16:33:41 |
| | Serguei Patchkovskii | 2001-10-15 15:02:16 |
| | Drew McCormack | 2001-10-15 02:22:16 |
| | Carlos Pereira | 2001-10-15 18:02:26 |
| | Carlos Pereira | 2001-10-14 16:39:09 |
| | Kris Harris | 2001-10-14 07:35:52 |
| compiling ADF2.3 on linux? |
| | Jochen Autschbach | 2004-03-16 15:57:25 |
| | Wenge Han | 2004-03-16 00:45:08 |
| Computational Chemistry position, University of Girona, Spain |
| | Miquel Duran i Portas | 2002-06-06 22:03:58 |
| Computational Chemistry Workshop in Chile |
| | Ramiro Arratia | 2004-08-05 18:24:26 |
| Computational/theoretical chemistry PostDoc or Ph.D. student positions available |
| | Jochen Autschbach | 2002-11-27 13:21:39 |
| Computer System Manager Position |
| | landis | 2001-07-05 16:41:20 |
| computing UV-spectra |
| | Coussens, Betty | 2005-05-02 12:04:45 |
| Constrains to Cartesian Coordinates |
| | G. Matthias Ullmann | 1999-03-15 02:20:58 |
| construction of atomic orbitals |
| | Irina Novozhilova | 2002-02-22 23:35:06 |
| contour plots of orbital densities |
| | Angel MAÑANES PEREZ | 2001-12-14 19:51:24 |
| Converged Problem |
| | Wei Haiyan | 2004-07-18 04:47:17 |
| Convergence and Integration |
| | xianghuai wang | 2001-08-07 00:36:55 |
| Convergence and Integration] |
| | fan hongjun | 2001-08-07 10:03:22 |
| Conversion from CML format |
| | Henry Chermette | 2003-08-25 08:38:04 |
| | Ichiro Nagano | 2003-08-25 05:16:35 |
| coordinate dependent optimization? |
| | Sindre Lillehaug | 2002-02-18 21:26:47 |
| Coordinates in Restrt file |
| | Masroor, Ahmad Bangesh | 2003-04-03 17:01:45 |
| COSMO |
| | Wenge Han | 2002-05-03 18:51:56 |
| | Marcel Swart | 2000-06-06 14:58:20 |
| | DM Sherman | 2000-06-06 14:27:17 |
| | G. Matthias Ullmann | 2000-06-02 23:16:11 |
| | Cory Pye | 1999-10-01 14:26:10 |
| | Patrick Carl | 1999-09-29 15:39:36 |
| COSMO and FRAGMENTS APPROACH |
| | Els van Besien | 2003-07-25 10:08:29 |
| COSMO disaster? |
| | Dave Sherman | 2006-03-01 11:25:25 |
| COSMO options |
| | Alessandro Bagno | 2004-12-14 09:16:40 |
| COSMO+Slaterdeterminant combination in ADF (runtime problem) |
| | Latevi Max LAWSON DAKU | 2001-03-01 10:10:07 |
| Cr ZORA(V) and ADF 2000.02 |
| | Kirk Feindel | 2002-06-11 00:13:39 |
| create modus |
| | Elke Hunstock | 1998-08-05 14:08:34 |
| Creating atoms with higher nuclear charge |
| | Espen Tangen | 2005-04-12 17:19:22 |
| CRYSTAL |
| | sidoumou mohamed | 2000-03-08 10:35:13 |
| | sidoumou mohamed | 2000-02-12 14:40:01 |
| Cu2+ and ADF |
| | Robert Deeth | 2001-11-23 10:32:25 |
| Current status of ADF2005 on Athlon64 machines |
| | Jochen Autschbach | 2006-02-16 20:04:37 |
| | Reinaldo Pis Diez | 2006-02-16 17:44:35 |
| Dangerous behavior of rm command on recent Linux distributions |
| | Stan van Gisbergen | 2002-09-13 10:19:45 |
| data file for Pt.4f (IV) |
| | Mark Saeys | 1999-05-06 12:18:37 |
| Date: Tue, 12 Dec 2000 12:50:10 +0100 |
| | fan | 2000-12-13 14:40:04 |
| Date: Wed, 26 Mar 2003 14:10:07 +0100 |
| | Masroor, Ahmad Bangesh | 2003-03-26 14:08:58 |
| DELETE previous mail from today, supposedly from swart@chem.vu.nl |
| | Marcel Swart | 2004-03-05 14:07:37 |
| Delight in You don't need to spend huge money on luxury items - it all will be worthless without decent physical equipment. |
| | Susanna | 2006-10-23 14:09:47 |
| Delta-SCF for excited states |
| | kiran boggavarapu | 2001-11-30 13:07:23 |
| densf |
| | Wei Haiyan | 2002-09-29 20:13:27 |
| DENSF error |
| | Roelant Harmsen | 1998-07-16 16:45:10 |
| density from spin-orbit |
| | Erik van Lenthe | 2002-04-18 14:40:52 |
| | Stener Mauro | 2002-04-11 11:46:44 |
| deuteration shifts on vibrational frequencies |
| | alejandropardo_at_email.domain.hidden | 2001-08-31 12:53:21 |
| deuterium shieldings |
| | H. Georg Schreckenbach | 2002-12-11 19:06:17 |
| DFT-ESR marker error |
| | Sushilla Knottenbelt | 2001-03-27 15:45:15 |
| difficulty in Pd cluster convergence |
| | Roar A. Olsen | 2005-11-11 20:18:40 |
| | Dylan Kershner | 2005-11-11 18:49:02 |
| difficulty in SCF convergence of freq calculation |
| | Stan van Gisbergen | 2006-02-20 10:05:37 |
| | Alvin Chang | 2006-02-19 07:30:16 |
| | Marcel Swart | 2006-02-18 19:50:45 |
| | Jochen Autschbach | 2006-02-18 16:07:34 |
| | Alvin Chang | 2006-02-18 14:21:43 |
| 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 |
| dipole moment calculation |
| | Lefteris Danos | 2005-11-24 13:23:45 |
| DIRECT algorithm |
| | wangguo | 2004-10-22 03:59:31 |
| | wangguo | 2004-10-21 13:17:07 |
| Dissociation curves in Adf |
| | Dr. Reinaldo Pis Diez | 2000-07-11 20:06:56 |
| Does ADF has LDA+U ? |
| | Alvin Chang | 2005-11-08 16:08:12 |
| | Erik van Lenthe | 2005-11-08 11:46:03 |
| | Alvin Chang | 2005-11-08 02:15:49 |
| Does anybody use parallel adf on linux? |
| | Marcel Swart | 2001-04-25 17:16:56 |
| | Tom Woo | 2001-04-25 15:09:24 |
| | Thomas A. Spraggins | 2001-04-24 14:23:50 |
| | huxiangqian_at_email.domain.hidden | 2001-04-24 11:05:13 |
| Double-group symmetry |
| | Ramiro Arratia | 2003-12-04 19:25:30 |
| | Maximiliano Segala | 2003-12-04 18:22:28 |
| double-group symmetry information |
| | Ramiro Arratia | 2004-04-16 14:43:22 |
| | Yinghua Shen | 2004-04-16 07:19:38 |
| DPhil studentship |
| | John McGrady | 1999-01-14 13:04:46 |
| EFG tensors |
| | Erik van Lenthe | 2001-06-28 09:18:56 |
| | Alex Angerhofer | 2001-06-27 17:51:42 |
| | dbryce | 2001-06-27 17:42:57 |
| Electron smearing |
| | Ewald Pauwels | 2000-09-26 13:50:09 |
| electrostatic potential for excited states ? |
| | Lamine Madjet | 2003-04-08 15:01:28 |
| ELF from ADF |
| | Irina Novozhilova | 2002-03-07 01:51:38 |
| END FOUND WITHOUT PRECEDING BLOCK KEY |
| | Marcel Swart | 2002-07-26 15:09:01 |
| | angelo vargas | 2002-07-26 14:23:18 |
| Energy calculation with SAOP |
| | Maximiliano Segala | 2004-09-15 19:13:31 |
| Enjoy the newest But without any results… Feel Pleasure from |
| | Queen | 2006-10-24 00:14:18 |
| EPR parameters using ADF package |
| | Adrian R. Jaszewski | 2002-02-08 13:54:32 |
| EPR/NMR |
| | Gunnar Jeschke | 2002-03-28 07:58:41 |
| epsfit |
| | Rauzy Cédrick | 2003-05-19 14:57:47 |
| EPSRC funded studentship at The University of York |
| | John McGrady | 1999-12-15 17:04:56 |
| EPSRC PhD studentship available |
| | Nik Kaltsoyannis | 2000-01-27 18:27:08 |
| EPSRC project studentship with Dr Rob Deeth, U. of Warwick |
| | DR R J DEETH | 1999-12-16 11:05:10 |
| EPSRC-funded postdoc in computational chemistry |
| | John McGrady | 2000-05-25 17:19:21 |
| Erratum to Erratum: Cosmo Disaster? |
| | Marcel Swart | 2006-03-01 15:17:09 |
| | Dave Sherman | 2006-03-01 14:57:03 |
| Erratum: Cosmo Disaster? |
| | Dave Sherman | 2006-03-01 14:45:55 |
| Error |
| | Jason DAcchioli | 2004-03-10 21:15:59 |
| ERROR 4. POLYHE |
| | Stan van Gisbergen | 2004-03-15 19:01:24 |
| | Laura Michelsen | 2004-03-15 10:21:57 |
| Error calculating NH3 frequencies |
| | Alexei Yakovlev | 2000-01-26 16:22:11 |
| error in frequencies run |
| | Wadepohl | 2004-04-05 16:48:03 |
| error in Polyhe |
| | Marcel Swart | 2003-05-12 16:30:40 |
| | Espen Tangen | 2003-05-11 12:12:58 |
| error in TDDFT |
| | kiran boggavarapu | 2002-09-24 02:06:13 |
| error message |
| | Jeroen van Gestel | 1999-04-14 12:14:17 |
| Error: kfrdnr: Attempt to read too many reals |
| | Mark Saeys | 1999-05-05 16:34:03 |
| Errorenous message |
| | De Vito David (DIP) | 2001-12-28 07:05:04 |
| Errormessage in spinorbit-run |
| | Frank Glahe | 1999-04-17 12:13:31 |
| Errors in Relativistic Calculation |
| | Li, Jun | 2002-05-07 19:07:56 |
| | William J Delfs | 2002-05-07 16:34:59 |
| Errors runing ADF using MPI on a cluster |
| | Y. Huang | 2005-08-18 21:01:50 |
| | Y. Huang | 2005-08-17 17:42:16 |
| | Y. Huang | 2005-08-16 16:22:50 |
| | Alexei Yakovlev | 2005-08-16 10:09:26 |
| | Y. Huang | 2005-08-15 23:21:32 |
| ESR |
| | Marcel Swart | 2004-02-16 08:39:52 |
| | Yuming Sun | 2004-02-16 07:22:37 |
| | Ducéré Jean-Marie | 2002-05-24 11:43:17 |
| | Ducéré Jean-Marie | 2002-05-23 10:29:15 |
| | Erik van Lenthe | 2001-11-05 14:14:17 |
| | Kyung-Bin Cho | 2001-11-05 13:13:15 |
| | Wadepohl | 2001-11-05 10:08:00 |
| 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 |
| ESR g-tensors |
| | Patrick Carl | 1999-11-02 17:46:15 |
| EU postdoc fellowship with SCM and Baerends Theoretical Chemistry group |
| | Stan van Gisbergen | 2003-02-05 18:02:01 |
| exchange correlation potential |
| | kiran boggavarapu | 2002-03-10 11:10:22 |
| Excitation calculation |
| | Marcel Swart | 2000-08-17 11:20:11 |
| | Hege Ryeng | 2000-08-17 10:47:05 |
| excitation energies |
| | Karine Costuas | 2004-03-25 15:41:06 |
| | 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 |
| excited state calculations |
| | Irina Novozhilova | 2001-06-27 19:01:29 |
| excited state optmization |
| | kiran boggavarapu | 2002-05-23 21:29:09 |
| excited-state calcs in ADF |
| | Irina Novozhilova | 2001-08-16 18:02:03 |
| | Irina Novozhilova | 2001-06-14 23:40:09 |
| 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 |
| Fe clusters |
| | David Willock | 1998-06-26 20:44:49 |
| Feel Pleasure from Take your chance to make her adore you. Outrun her ex in terms of size and performance! |
| | Kate | 2006-10-23 14:07:27 |
| File error |
| | Marcel Swart | 2004-02-16 08:43:31 |
| | Jason DAcchioli | 2004-02-14 04:31:59 |
| 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 |
| Financial.com Impossible growth today! |
| | Financial.com buick | 2006-10-19 09:31:12 |
| First call: Minisymposium on DFT methods ( ADF ) |
| | Dr. T. Raaska | 2000-04-20 08:26:22 |
| Fit sets |
| | Catharine Esterhuysen | 2002-09-05 10:33:47 |
| Fit Sets for diffuse basis sets |
| | Stan van Gisbergen | 2002-09-05 12:35:34 |
| 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 |
| Fock matrix |
| | dlichten_at_email.domain.hidden | 2004-12-18 07:18:51 |
| Followup on calculating (hyper-)polarizabilities |
| | Mike Drummond | 2005-05-24 21:28:58 |
| for help |
| | xhwan | 2000-04-10 03:17:56 |
| for Theory used in ADF |
| | xhwan | 2000-03-24 07:45:09 |
| Forces |
| | car.cardenas | 2005-01-04 15:10:09 |
| forces on atoms |
| | Carlos Cárdenas | 2004-11-11 13:22:44 |
| Forget about it and take pleasure every night! |
| | Michaud | 2006-10-19 11:25:44 |
| formatted t41 file. |
| | Dave Price | 2002-02-22 15:08:12 |
| FOURTH POINT NOT FOUND |
| | Els van Besien | 2003-07-02 09:46:51 |
| Fout melding |
| | Dr JE McGrady | 1999-02-18 22:17:02 |
| | Roelant Harmsen | 1999-02-16 18:23:40 |
| Fractional Occupation |
| | kiran boggavarapu | 2002-08-01 19:46:54 |
| fractional occupations and esr properties. |
| | Erik van Lenthe | 2004-02-20 10:38:22 |
| | Valentina VETERE | 2004-02-19 15:44:27 |
| fragment calculation from xray coordinates |
| | Marcel Swart | 2005-09-19 09:24:04 |
| | ldoerrer | 2005-09-19 02:17:32 |
| Fragment efficiency |
| | Josef W. Zwanziger | 2004-04-29 14:08:55 |
| fragment files (2) |
| | Meike Reinhold | 1998-07-28 15:32:08 |
| Fragment-Files from older Versions |
| | Frank Glah | 1998-07-01 15:21:09 |
| FRAGMENTS APPROACH |
| | Els van Besien | 2003-07-15 11:08:04 |
| Free trial for improved visualization modules in ADF-GUI |
| | Stan van Gisbergen | 2004-09-23 15:54:49 |
| freq |
| | Luo Yi | 2001-11-02 02:06:06 |
| Freq and ghosts |
| | Frank Glah | 1998-08-18 10:05:33 |
| | Olivier Couronne | 1998-08-17 17:01:38 |
| Freq visualisation? |
| | Carles Bo Jane | 2000-11-10 13:07:21 |
| | Carles Bo Jane | 2000-11-10 14:32:48 |
| | Stuart Macgregor | 2000-11-10 01:13:41 |
| | Dave Price | 2000-11-10 12:01:35 |
| Frequencies after deuteration |
| | Ole.Swang_at_email.domain.hidden | 2000-01-18 15:24:10 |
| frequencies for isotopically substituted molecule? |
| | Marcel Swart | 2001-05-11 16:25:44 |
| | Mark Saeys | 2001-05-11 15:37:42 |
| Frequencies in ADF+COSMO |
| | Reinaldo Pis Diez | 2001-06-28 16:43:20 |
| Frequencies in ADF+COSMO -> Summary |
| | Cory Pye | 2001-07-11 16:46:13 |
| | Reinaldo Pis Diez | 2001-07-10 21:22:13 |
| Full set of K points in band |
| | Serguei Patchkovskii | 2003-06-10 21:44:08 |
| 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 |
| Fwd: PDF position in TD-DFT at Calgary |
| | Tom Ziegler | 2003-02-09 19:54:02 |
| g tensor, bad eta integrals |
| | Erik van Lenthe | 2002-06-12 15:51:51 |
| | Gunnar Jeschke | 2002-06-10 14:50:00 |
| g-tensor calculations in presence of external field? |
| | Alex Angerhofer | 2004-01-09 04:40:09 |
| g-tensor output format |
| | Erik van Lenthe | 2000-02-17 12:19:30 |
| | Pat Carl | 2000-02-16 21:51:34 |
| gatenq |
| | Ducéré Jean-Marie | 2002-05-13 16:05:16 |
| General ADF Question. |
| | Marcel Swart | 2005-05-25 09:15:40 |
| | Mathew M. Maye | 2005-05-24 22:17:22 |
| GENERAL INFORMATION ON LDA+U AND FULL THEORIES |
| | Alvin Chang | 2005-11-26 04:37:59 |
| | MANUEL PEREZ JIGATO | 2005-11-24 16:36:31 |
| Geometry optimation problem |
| | Marcel Swart | 2005-01-27 17:00:56 |
| | Wang Bingwu | 2005-01-27 03:26:16 |
| Geometry Optimisation and Single Point |
| | Alexei Yakovlev | 2005-08-09 10:21:57 |
| | Marcel Swart | 2005-08-09 10:06:55 |
| | Adam Sykes | 2005-08-09 02:20:14 |
| Geometry optimisation problem |
| | De Vito David (DIP) | 2001-11-21 08:49:23 |
| geometry optimization |
| | Stan van Gisbergen | 2004-02-17 18:19:50 |
| | Marcel Swart | 2004-02-02 13:07:02 |
| | Karine Costuas | 2004-02-02 11:26:48 |
| Geometry optimization of ferrous-porphyrin system failed: WARNING: BAD FIT |
| | Stan van Gisbergen | 2005-08-23 10:24:11 |
| | Yong Wang (ÍõÓÀ) | 2005-08-23 01:27:26 |
| Geometry optimization troubles |
| | Josef W. Zwanziger | 2004-02-24 20:31:31 |
| Geometry optimizations |
| | Alessandro Bagno | 2002-02-04 11:56:45 |
| Get the freshest Would you like to please your lovely partner completely? |
| | Muniz | 2006-10-23 09:06:38 |
| Getting ADF to work in SMP mode (2 processors on one machine) |
| | Dave Price | 2001-12-13 15:38:25 |
| GframeSymmetrize |
| | dbryce | 2001-07-24 18:00:45 |
| Ghost atoms for vacancies in solids |
| | MANUEL PEREZ JIGATO | 2003-06-13 20:09:50 |
| ghost orbitals with POSITIVE charges? |
| | Dave Price | 1999-12-21 15:06:52 |
| Grad student and postdoc positions, Montreal QC |
| | H. Georg Schreckenbach | 2002-05-23 20:50:41 |
| Gradient is not reproduced |
| | Masroor Ahmad | 2003-08-07 12:03:08 |
| Gradients in QMMM job |
| | Marcel Swart | 2004-05-10 15:31:28 |
| | Reinaldo Pis Diez | 2004-05-10 12:09:31 |
| Gradients! |
| | Oystein Espelid | 1998-12-14 15:52:47 |
| Graduate student positions in Winnipeg, MB, Canada |
| | H. Georg Schreckenbach | 2004-01-14 22:36:36 |
| Handling ascii TAPE41 files |
| | Reinaldo Pis Diez | 2002-05-10 19:14:45 |
| Handling ascii TAPE41 files --> Summary |
| | Reinaldo Pis Diez | 2002-05-16 21:16:01 |
| Hello! |
| | ÑîÐÂÕ÷ | 2001-05-23 03:15:59 |
| help |
| | Henning Heiberg-Andersen | 2004-09-06 16:11:55 |
| | DingWang Yuan | 2004-08-17 04:39:08 |
| | Rodion V.Belosloudov | 1999-07-08 10:55:20 |
| Help on an ADF error |
| | Antonio Aramburu | 2002-07-13 11:26:45 |
| help with an ADF example file |
| | Irina Novozhilova | 2001-06-13 04:40:10 |
| help with fragments |
| | Glen Akibo-Betts | 2002-04-30 16:54:58 |
| Hessian in TAPE21 |
| | Sindre Lillehaug | 2001-10-29 14:57:47 |
| Hessian Update |
| | Masroor Ahmad | 2003-07-02 12:44:42 |
| Hessian_CART and dummy atoms |
| | Gustavo Mercier | 2005-11-13 15:43:58 |
| heterogenous clusters |
| | Wadepohl | 2003-01-21 10:52:55 |
| hexagonal cells- BAND |
| | MANUEL PEREZ JIGATO | 2003-06-17 12:33:40 |
| hfexchange |
| | Marcel Swart | 2005-06-01 21:52:43 |
| | john mcgrady | 2005-06-01 21:35:51 |
| hi |
| | DingWang Yuan | 2004-07-12 14:17:35 |
| hirshfield charges |
| | Valentina Vetere | 2000-12-13 11:14:20 |
| 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 does the "keeporbitals=nkeep" work ? |
| | Alvin Chang | 2005-11-07 14:14:23 |
| 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 calculate the reduction potential? |
| | Yuming Sun | 2004-01-04 12:35:20 |
| How to compare the calculated A-tensors with experiment |
| | Yuming Sun | 2004-05-17 02:02:14 |
| How to correctly specify SAOP input? |
| | Masroor Ahmad | 2003-12-09 16:20:51 |
| how to customize my ADF run environment. |
| | Alexei Yakovlev | 2005-08-17 16:14:32 |
| | Yong Wang (ÍõÓÀ) | 2005-08-17 02:02:57 |
| How to get beta-spin the tape41-file |
| | Espen Tangen | 2005-04-27 12:05:44 |
| how to get Ru(II) S=0.5 low spin state? |
| | Masroor Ahmad | 2004-04-13 16:41:49 |
| | Wei Haiyan | 2004-04-12 16:02:02 |
| How to get the coordinate file out of a |
| | Olivier Visser | 2004-11-12 17:17:02 |
| How to get the coordinate file out of a calculation |
| | Espen Tangen | 2004-11-11 23:01:21 |
| how to get the energy term from ADF outfile? |
| | Marcel Swart | 2005-05-18 14:46:44 |
| | YH KAN | 2005-05-18 14:32:44 |
| How to get the file for the input of NBO analysis |
| | Stan van Gisbergen | 2004-10-25 08:30:14 |
| | wangbw | 2004-10-25 06:04:40 |
| How to improve ADF performance on modern supercomputers |
| | Stan van Gisbergen | 2002-11-14 16:23:34 |
| how to interchange two orbitals |
| | bingwuwang | 2003-10-15 10:48:08 |
| How to spesify a B3LYP singular point energy calculation? |
| | Marcel Swart | 2005-10-30 20:48:30 |
| | Yong Wang (ÍõÓÀ) | 2005-10-30 13:05:05 |
| How to visualize molecular orbitals (MO) with gopenmol. |
| | Alvin Chang | 2005-12-23 08:19:20 |
| | Yong Wang (ÍõÓÀ) | 2005-12-23 08:02:02 |
| How to visualize molecular orbitals (MO) with MOLEKEL |
| | Alvin Chang | 2005-12-24 16:20:35 |
| | Nuno A. G. Bandeira | 2005-12-23 19:20:41 |
| | Ilia Korobkov | 2005-12-23 16:17:25 |
| hybrid and meta-gga calculations |
| | Nuno A. G. Bandeira | 2005-07-05 00:12:01 |
| | Iftimie Radu Ion | 2005-07-04 23:57:35 |
| Hyperfine coupling constants |
| | Yuming Sun | 2004-06-23 12:20:15 |
| Hyperpolarisability values |
| | Stan van Gisbergen | 2004-05-12 08:24:48 |
| | Lefteris Danos | 2004-05-11 16:38:59 |
| | Lefteris Danos | 2004-05-11 16:38:59 |
| hyperpolarizabilities calculations |
| | dwyuan_at_email.domain.hidden | 2004-10-17 04:54:57 |
| i want to get ASF program |
| | Wei Haiyan | 2004-02-28 08:25:58 |
| 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 |
| Information from SCM for ADF users |
| | Stan van Gisbergen | 2001-12-13 20:07:18 |
| information on QMMM with ADF |
| | Marcel Swart | 2002-01-30 16:50:36 |
| | Gianluca Croce | 2002-01-23 22:54:02 |
| Installation of ADF 2002.01 |
| | Kris Harris | 2002-03-11 23:19:07 |
| Installation of ADFPLT |
| | Kris Harris | 2002-02-12 06:33:40 |
| Installation success |
| | Kris Harris | 2002-03-12 21:37:51 |
| internal failure STEIN |
| | Kristian Olsen | 2002-11-19 16:18:35 |
| Internal list of elements |
| | Espen Tangen | 2003-08-27 15:43:03 |
| intrapolation error |
| | Marcel Swart | 2002-12-03 20:52:07 |
| | Katrin Spiegel | 2002-12-03 17:41:54 |
| irc |
| | Yi LUO | 2004-08-09 13:37:51 |
| 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 |
| Isotopic shifts in shielding tensors |
| | Serguei Patchkovskii | 2002-12-11 15:40:43 |
| It is fully guaranteed – it will help you to shoot more and more |
| | Cleveland | 2006-10-14 16:54:21 |
| It’s possible because I always use Extrra-Time! |
| | Sanderson | 2006-10-07 16:08:20 |
| 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 |
| Lanthanide calculations |
| | Jun Li | 2000-12-07 20:08:19 |
| | Dave Price | 2000-05-20 15:09:05 |
| lanthanium |
| | Erik van Lenthe | 2004-03-02 10:52:42 |
| | vetere_at_email.domain.hidden | 2004-02-25 16:18:45 |
| Last Call for Papers - Canadian Symposium on Theoretical Chem |
| | ldeng_at_email.domain.hidden | 1998-06-26 17:54:36 |
| LB94 key word - abrupt ending! |
| | kiran boggavarapu | 2001-11-28 00:00:58 |
| Level shift of ADF2.3 and ADF2000 |
| | Christian Stadler | 2000-06-30 10:01:50 |
| | Wenge Han | 2000-06-29 23:29:51 |
| libpvm [xxxxx]: pvmbeatask() pvmd didn't validate itself |
| | uddin_at_email.domain.hidden | 2000-12-12 18:57:56 |
| line 132: 26840 Segmentation fault |
| | Stan van Gisbergen | 2004-02-27 08:55:25 |
| | Maximiliano Segala | 2004-02-26 21:59:50 |
| line 209: 5551 Broken pipe |
| | chiara | 2002-12-20 16:44:21 |
| Linear Transit vs Intrinsic Reaction Coordinate |
| | Ben Herbert | 2004-04-18 23:09:53 |
| | Michael Drummond | 2004-04-18 20:30:17 |
| Linux & ADF |
| | Reinaldo Pis Diez | 1998-07-20 07:11:15 |
| | Jochen Autschbach | 1998-08-19 19:35:56 |
| List of all MOs |
| | Maximiliano Segala | 2003-02-18 23:51:29 |
| List of all MO´s |
| | Marcel Swart | 2004-09-13 20:56:29 |
| | Espen Tangen | 2004-09-13 17:00:05 |
| list software |
| | Olivier Visser | 1998-06-10 14:53:38 |
| Locally Dense Basis Sets |
| | Kirk Feindel | 2002-02-27 22:18:04 |
| logfile |
| | Philip Coppens | 2000-04-04 22:43:24 |
| logfile update |
| | Kirk Feindel | 2004-06-04 18:27:32 |
| lone pairs (LP) in QMMM? |
| | Marcel Swart | 2002-07-26 13:11:04 |
| | Pierre Kennepohl | 2002-07-25 15:10:59 |
| Lots of pleasure waits for you right after you take this medicine |
| | Angeline | 2006-10-14 04:44:55 |
| 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 |
| mailing list archive |
| | Kris Harris | 2001-10-14 07:12:41 |
| manipulating TAPE41 files |
| | Pierre Kennepohl | 2000-04-30 00:17:55 |
| MAPPING FAILED - error |
| | Els van Besien | 2003-06-30 16:31:38 |
| Market.com Attention, terrific growth! |
| | Gustavo bloom | 2006-10-17 15:59:55 |
| Market.com You won't lose with this one |
| | Market.com dealt | 2006-10-19 08:30:17 |
| mass email asking for help, if not interested, please delete it |
| | Yinghua Shen | 2003-05-29 20:55:27 |
| matrix output |
| | bingwuwang | 2004-03-22 10:31:12 |
| | bingwuwang | 2004-03-22 09:49:08 |
| Maximum memory exceeded problem |
| | Reinaldo Pis Diez | 2003-06-09 12:45:01 |
| maxmemoryusage |
| | Jardillier Nicolas | 2003-11-24 15:59:25 |
| MAXMEMORYUSAGE Keyword |
| | Peter Stol | 2004-03-23 10:29:19 |
| | Marcel Swart | 2004-03-22 21:38:02 |
| | Ben Herbert | 2004-03-22 16:05:43 |
| Mayer's bond order |
| | Irina Novozhilova | 2003-10-08 19:00:01 |
| Meaning of "unrestricted" in spin-orbit calculations? |
| | Erik van Lenthe | 2002-07-31 13:02:58 |
| | Serguei Patchkovskii | 2002-07-03 17:00:02 |
| Memory crash NMR/EPR |
| | Stan van Gisbergen | 2005-09-16 11:30:32 |
| | Henning Heiberg-Andersen | 2005-09-16 11:26:10 |
| 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 |
| Metagga and slaterdeterminants |
| | Marcel Swart | 2004-05-12 15:40:47 |
| | PENKA FOWE Emmanuel | 2004-05-12 13:35:13 |
| | Juan María García Lastra | 2004-05-12 13:24:46 |
| Metagga list and total bonding energy |
| | Stan van Gisbergen | 2004-09-09 11:52:14 |
| | Juan María García Lastra | 2004-09-08 19:40:22 |
| | Juan María García Lastra | 2004-09-08 19:33:35 |
| Mime-Version: 1.0 |
| | Jon Cooney | 2001-08-02 12:27:56 |
| missing kidxx |
| | Masroor Ahmad | 2004-01-14 13:12:49 |
| missing kidxx (2) |
| | Masroor Ahmad | 2004-01-14 13:21:01 |
| MM_calculations_with_ADF |
| | Marcel Swart | 2004-05-19 18:10:45 |
| | Jordi Carbó | 2004-05-19 17:51:26 |
| MO analysis |
| | Marcel Swart | 2003-10-18 09:49:33 |
| | Herr Sonnenberg | 2003-10-17 20:43:46 |
| MO visualize |
| | Debasis Sengupta | 1999-09-22 01:01:40 |
| modifystartpotential help |
| | Irina Novozhilova | 2002-10-25 21:05:26 |
| MOLDEN, ADF - BUG!! |
| | Fabio Mariotti | 1998-07-18 12:55:19 |
| MOLDEN, ADF, ADFrom and Frequencies (New ADFrom)! |
| | Fabio Mariotti | 1998-07-15 19:13:53 |
| Molekel |
| | Marcel Swart | 2004-11-05 09:48:47 |
| | Alexei Yakovlev | 2004-11-04 17:22:51 |
| | Espen Tangen | 2004-11-04 16:20:39 |
| | Nuno A. G. Bandeira | 2002-11-22 13:31:41 |
| Money.com Lightspeed growth, don't miss |
| | Adriana arrhenius | 2006-10-18 09:46:12 |
| More on diffuse basis sets |
| | Alessandro Bagno | 2002-09-06 09:06:10 |
| MPI |
| | Jan-Willem Handgraaf | 1999-08-20 15:29:46 |
| MPI Installation of ADF |
| | Thomas A. Spraggins | 1998-11-04 19:06:48 |
| MPICH: p4_error Could not gethostbyname |
| | Jordi Carbo | 2004-03-09 11:27:53 |
| Mulliken labels |
| | Jason Sonnenberg | 2004-05-07 02:09:27 |
| Multiplet calculations ! |
| | lotfi Belkhiri | 2002-09-24 11:00:34 |
| Natural Bond Orbital analysis |
| | Nuno A. G. Bandeira | 2003-02-05 19:39:34 |
| NBO analysis |
| | Henry Chermette | 2001-01-19 19:03:41 |
| | Rodion V. Belosludov | 1999-12-17 06:18:45 |
| 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 |
| NBX ERROR. HULL |
| | Stefan Portmann | 1999-02-25 09:39:58 |
| Need some help with ADF |
| | Espen Tangen | 2002-10-08 14:41:12 |
| Never-seen Every man wants it Delight |
| | Jeanne | 2006-10-24 00:16:40 |
| New ADF user.. |
| | Demetrio Antonio da Silva Filho | 2001-08-16 04:59:04 |
| New ADF utilities and Bader's charge density analysis software |
| | Carles Bo Jane | 2000-11-29 18:50:43 |
| New error, not seen before |
| | Alexei Yakovlev | 2005-01-07 15:10:56 |
| | Espen Tangen | 2005-01-07 10:52:13 |
| new release ADF2002 now available |
| | Stan van Gisbergen | 2002-03-08 16:14:42 |
| NICS |
| | Wadepohl | 2002-02-13 09:29:15 |
| NMR Calculation with Zora Basis |
| | boris le guennic | 2000-11-28 10:26:41 |
| nmr calculations |
| | Alessandro Bagno | 2003-02-21 11:12:22 |
| NMR MO analysis problem |
| | Erik van Lenthe | 2004-11-22 15:09:28 |
| | Helene Dinsdale | 2004-11-19 13:45:52 |
| NMR shift calculation |
| | Fran Stephens | 2002-08-06 17:44:35 |
| NMR symmetry problem |
| | Erik van Lenthe | 2001-12-20 14:50:49 |
| No apparent progress in computation |
| | Henning Heiberg-Andersen | 2003-11-26 11:05:38 |
| No print MetaGGA energy? |
| | Jochen Autschbach | 2004-06-09 20:58:42 |
| | Stan van Gisbergen | 2004-06-09 09:04:09 |
| | Wei Haiyan | 2004-06-09 03:37:16 |
| NO TRANSFORMATION FOUND |
| | Marcel Swart | 2004-10-25 13:31:09 |
| | Els van Besien | 2004-10-25 11:36:55 |
| Non-aufbau SCF in geometry optimization |
| | Henning Heiberg-Andersen | 2005-08-24 12:01:43 |
| NPX TOO SMALL |
| | Marie-Liesse Doublet | 1999-10-29 15:12:14 |
| Number of variables |
| | Jochen Autschbach | 2001-03-27 20:47:58 |
| | Marcel Swart | 2001-03-27 17:58:06 |
| | bhernan_at_email.domain.hidden | 2001-03-27 17:32:07 |
| numerical integration |
| | PENKA FOWE Emmanuel | 2004-08-26 10:55:09 |
| 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 |
| occupation in an unrestricted fragment |
| | erika | 2004-02-17 12:02:15 |
| occupation in error: sopt1 |
| | Jochen Autschbach | 2002-04-29 20:29:15 |
| | David Bryce | 2002-04-29 18:10:06 |
| Occupation numbers |
| | Henning Heiberg-Andersen | 2004-09-03 14:02:38 |
| occupation problem |
| | DCC9000 | 2005-06-08 14:27:14 |
| | PETIT-Laurence | 2005-06-08 11:03:12 |
| occupations |
| | Irina Novozhilova |