| Subject | Author | Date |
| (no subject) |
| | 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 |
| (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 |
| a question |
| | Wei Haiyan | 2002-09-20 02:18:50 |
| about MULLIKEN analysis in BNAD |
| | Ke, X. | 2002-09-13 13:15:51 |
| About pkf and dmpkf |
| | Angel MAÑANES PEREZ | 2002-03-06 10:38:29 |
| 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 and Molekel |
| | Stan van Gisbergen | 2002-11-22 15:17:33 |
| ADF bug needs urgent fixing |
| | Marcel Swart | 2002-08-03 19:20:34 |
| | Rob Deeth | 2002-08-03 12:17:43 |
| 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 optimization with multiple minima |
| | Stan van Gisbergen | 2002-11-06 19:15:30 |
| ADF Utilities |
| | Andrey V. Tutukin | 2002-04-25 20:11:22 |
| | Andrey V. Tutukin | 2002-04-23 20:19:07 |
| ADF Visualizer |
| | Jayalakshmi | 2002-03-27 23:07:47 |
| ADF-binary + ADFROM = ? |
| | Tor Johansen | 2002-02-28 07:44:02 |
| adf-list archive? |
| | M.G. Malott | 2002-07-23 19:25:10 |
| 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 |
| 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 |
| 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 |
| Analytical second derivatives. |
| | Serguei Patchkovskii | 2002-02-18 15:34:35 |
| | Andrey V. Tutukin | 2002-02-18 12:15:42 |
| ASF program |
| | Glen Akibo-Betts | 2002-09-25 16:10:46 |
| 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 |
| Beta release of PDB2ADF |
| | Marcel Swart | 2002-08-05 15:36:52 |
| 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 |
| CIO_ERROR, using RESPONSE |
| | Marcel Swart | 2002-03-25 11:46:23 |
| | Christophe Jardin | 2002-03-25 11:10:18 |
| Computational Chemistry position, University of Girona, Spain |
| | Miquel Duran i Portas | 2002-06-06 22:03:58 |
| Computational/theoretical chemistry PostDoc or Ph.D. student positions available |
| | Jochen Autschbach | 2002-11-27 13:21:39 |
| construction of atomic orbitals |
| | Irina Novozhilova | 2002-02-22 23:35:06 |
| coordinate dependent optimization? |
| | Sindre Lillehaug | 2002-02-18 21:26:47 |
| COSMO |
| | Wenge Han | 2002-05-03 18:51:56 |
| Cr ZORA(V) and ADF 2000.02 |
| | Kirk Feindel | 2002-06-11 00:13:39 |
| Dangerous behavior of rm command on recent Linux distributions |
| | Stan van Gisbergen | 2002-09-13 10:19:45 |
| densf |
| | Wei Haiyan | 2002-09-29 20:13:27 |
| density from spin-orbit |
| | Erik van Lenthe | 2002-04-18 14:40:52 |
| | Stener Mauro | 2002-04-11 11:46:44 |
| deuterium shieldings |
| | H. Georg Schreckenbach | 2002-12-11 19:06:17 |
| 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 |
| EPR parameters using ADF package |
| | Adrian R. Jaszewski | 2002-02-08 13:54:32 |
| EPR/NMR |
| | Gunnar Jeschke | 2002-03-28 07:58:41 |
| error in TDDFT |
| | kiran boggavarapu | 2002-09-24 02:06:13 |
| Errors in Relativistic Calculation |
| | Li, Jun | 2002-05-07 19:07:56 |
| | William J Delfs | 2002-05-07 16:34:59 |
| esr |
| | Ducéré Jean-Marie | 2002-05-24 11:43:17 |
| | Ducéré Jean-Marie | 2002-05-23 10:29:15 |
| exchange correlation potential |
| | kiran boggavarapu | 2002-03-10 11:10:22 |
| excited state optmization |
| | kiran boggavarapu | 2002-05-23 21:29:09 |
| 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 |
| formatted t41 file. |
| | Dave Price | 2002-02-22 15:08:12 |
| Fractional Occupation |
| | kiran boggavarapu | 2002-08-01 19:46:54 |
| 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 |
| g tensor, bad eta integrals |
| | Erik van Lenthe | 2002-06-12 15:51:51 |
| | Gunnar Jeschke | 2002-06-10 14:50:00 |
| gatenq |
| | Ducéré Jean-Marie | 2002-05-13 16:05:16 |
| Geometry optimizations |
| | Alessandro Bagno | 2002-02-04 11:56:45 |
| Grad student and postdoc positions, Montreal QC |
| | H. Georg Schreckenbach | 2002-05-23 20:50:41 |
| 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 |
| Help on an ADF error |
| | Antonio Aramburu | 2002-07-13 11:26:45 |
| help with fragments |
| | Glen Akibo-Betts | 2002-04-30 16:54:58 |
| How to improve ADF performance on modern supercomputers |
| | Stan van Gisbergen | 2002-11-14 16:23:34 |
| 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 |
| intrapolation error |
| | Marcel Swart | 2002-12-03 20:52:07 |
| | Katrin Spiegel | 2002-12-03 17:41:54 |
| Isotopic shifts in shielding tensors |
| | Serguei Patchkovskii | 2002-12-11 15:40:43 |
| line 209: 5551 Broken pipe |
| | chiara | 2002-12-20 16:44:21 |
| Locally Dense Basis Sets |
| | Kirk Feindel | 2002-02-27 22:18:04 |
| lone pairs (LP) in QMMM? |
| | Marcel Swart | 2002-07-26 13:11:04 |
| | Pierre Kennepohl | 2002-07-25 15:10:59 |
| Meaning of "unrestricted" in spin-orbit calculations? |
| | Erik van Lenthe | 2002-07-31 13:02:58 |
| | Serguei Patchkovskii | 2002-07-03 17:00:02 |
| modifystartpotential help |
| | Irina Novozhilova | 2002-10-25 21:05:26 |
| Molekel |
| | Nuno A. G. Bandeira | 2002-11-22 13:31:41 |
| More on diffuse basis sets |
| | Alessandro Bagno | 2002-09-06 09:06:10 |
| Multiplet calculations ! |
| | lotfi Belkhiri | 2002-09-24 11:00:34 |
| Need some help with ADF |
| | Espen Tangen | 2002-10-08 14:41:12 |
| new release ADF2002 now available |
| | Stan van Gisbergen | 2002-03-08 16:14:42 |
| NICS |
| | Wadepohl | 2002-02-13 09:29:15 |
| NMR shift calculation |
| | Fran Stephens | 2002-08-06 17:44:35 |
| occupation in error: sopt1 |
| | Jochen Autschbach | 2002-04-29 20:29:15 |
| | David Bryce | 2002-04-29 18:10:06 |
| Optimization in S_4 symmetry |
| | Stan van Gisbergen | 2002-11-08 15:16:00 |
| Overlap Matrix and Hamiltonian Matrix |
| | Hao Wang | 2002-02-19 19:35:40 |
| overlap of SFO |
| | Wei Haiyan | 2002-09-30 02:30:14 |
| Parallel runs with ADF |
| | Kris Harris | 2002-03-06 00:13:37 |
| | Olivier Visser | 2002-03-03 11:21:18 |
| | Kris Harris | 2002-03-02 01:08:46 |
| PhD studentship available |
| | john mcgrady | 2002-03-18 12:58:04 |
| photoelectrons calculations |
| | Maximiliano Segala | 2002-01-30 17:31:53 |
| poin charge |
| | Kirk Feindel | 2002-08-13 17:54:48 |
| | Luo Yi | 2002-08-12 09:32:17 |
| Post-Doc position in Kyoto |
| | Isao TANAKA | 2002-10-10 14:24:35 |
| Post-doctoral position |
| | Miquel Solà | 2002-02-22 10:41:11 |
| postdoc position available |
| | mike drew | 2002-10-09 19:52:11 |
| Postdoct position |
| | Josep Maria Poblet | 2002-04-18 18:26:07 |
| problem |
| | Nathalie Auger | 2002-10-28 14:14:45 |
| Problematic Z-matrix geometry optimizations in ADF |
| | Stan van Gisbergen | 2002-08-23 15:56:44 |
| Project Studentship Available |
| | Stuart Macgregor | 2002-04-30 12:43:45 |
| Q_1 |
| | Bohdan Andriyevsky | 2002-04-15 18:40:19 |
| | Bohdan Andriyevsky | 2002-04-15 18:33:04 |
| QM-MM error in 2002.01 |
| | SZ Knottenbelt | 2002-03-20 12:59:36 |
| QM/MM calculation of light actinides and lanthanides |
| | Marcel Swart | 2002-11-08 11:41:34 |
| | txyang | 2002-11-08 05:54:53 |
| QMMM problem |
| | Marcel Swart | 2002-07-23 13:15:55 |
| | ALBERT POATER TEIXIDOR | 2002-07-19 11:43:57 |
| Quantum Inorganic Chemistry Conference, April 2003, York, UK |
| | Stan van Gisbergen | 2002-12-17 17:41:46 |
| question |
| | Nathalie Auger | 2002-10-28 10:17:13 |
| RAMAN intensities from RESPONSE, cont. |
| | William J Delfs | 2002-04-22 08:29:26 |
| RAMAN Intensitities from RESPONSE |
| | William J Delfs | 2002-04-21 23:59:19 |
| RE : ASF program |
| | rauzy cedrick | 2002-09-25 16:28:47 |
| relativistic multiplet states |
| | Erik van Lenthe | 2002-09-11 17:34:14 |
| | Glen Akibo-Betts | 2002-09-10 13:37:09 |
| S_4 symmetry |
| | Andrey V. Tutukin | 2002-11-06 23:54:00 |
| SCM advice: COSMO calculations on symmetric molecules |
| | Stan van Gisbergen | 2002-11-22 09:43:07 |
| Some trouble |
| | Espen Tangen | 2002-03-20 11:05:55 |
| SORXR failure in a large frequency run |
| | Michael Drummond | 2002-03-21 22:51:13 |
| spin orbit & gradients |
| | Dr. Peter Burger | 2002-02-12 15:40:18 |
| SpinOrbit |
| | Andrey V. Tutukin | 2002-02-25 10:08:06 |
| STOP RECEIVED FROM... |
| | Timm Essigke | 2002-10-10 00:08:33 |
| T41 file/molekel |
| | Albert Poater | 2002-03-11 11:30:31 |
| | Albert Poater | 2002-03-11 11:23:41 |
| timer error from the EXCITATION module |
| | Pascal Boulet | 2002-05-17 16:23:58 |
| To: adf-list@scm.com |
| | Marcel Swart | 2002-11-11 10:52:41 |
| Total Energy |
| | Marcel Swart | 2002-02-18 22:07:21 |
| | Maximiliano Segala | 2002-02-18 21:05:32 |
| Total Energy & Potentials |
| | Michael Patzschke | 2002-09-30 23:18:27 |
| Transition Dipole Moments! |
| | kiran boggavarapu | 2002-06-18 23:54:46 |
| vertical ionization potentials for open-shell |
| | kiran boggavarapu | 2002-07-09 19:00:28 |
| very small Blocksize |
| | Marcel Swart | 2002-02-14 20:48:47 |
| | Irina Novozhilova | 2002-02-13 23:33:38 |
| viewing results of freq. calc |
| | Rhonda Torres | 2002-03-11 20:56:21 |
| WARNING: not all arrays were delocated |
| | Irina Novozhilova | 2002-02-18 15:58:25 |
| wrong nr removed |
| | Irina Novozhilova | 2002-08-03 00:00:11 |
| wrong order of occupied MO |
| | Sabri Messaoudi | 2002-05-27 11:04:15 |
| ZORA basis sets for n-rel calculations? |
| | Erik van Lenthe | 2002-07-31 13:24:44 |
| | H. Georg Schreckenbach | 2002-07-17 21:13:37 |