| Author | Subject | Date |
| Abhik Ghosh |
| | Ph. D. studentship in Norway | 1999-12-15 18:05:20 |
| abutting |
| | Ride this sto ck rocket cluster | 2006-10-12 14:52:34 |
| Adam Sykes |
| | Geometry Optimisation and Single Point | 2005-08-09 02:20:14 |
| Adrian R. Jaszewski |
| | EPR parameters using ADF package | 2002-02-08 13:54:32 |
| Adriana arrhenius |
| | Money.com Lightspeed growth, don't miss | 2006-10-18 09:46:12 |
| Alain Borel |
| | RE: where could I get the wonderful ASF program? | 2005-08-08 13:05:16 |
| Albert Poater |
| | T41 file/molekel | 2002-03-11 11:30:31 |
| | T41 file/molekel | 2002-03-11 11:23:41 |
| ALBERT POATER TEIXIDOR |
| | biradical | 2004-08-13 19:50:43 |
| | biradical | 2004-08-13 19:52:55 |
| | RE: kfopvr: Attempt to open unknown variable : | 2003-07-09 14:16:59 |
| | RE: ADFcompil/PGF90 | 2002-07-19 11:12:29 |
| | QMMM problem | 2002-07-19 11:43:57 |
| alejandropardo_at_email.domain.hidden |
| | deuteration shifts on vibrational frequencies | 2001-08-31 12:53:21 |
| Alessandro Bagno |
| | COSMO options | 2004-12-14 09:16:40 |
| | 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 |
| | More on diffuse basis sets | 2002-09-06 09:06:10 |
| | Geometry optimizations | 2002-02-04 11:56:45 |
| | Two questions on the NMR module | 2001-12-18 10:17:37 |
| Alessandro Bencini |
| | (no subject) | 1999-01-22 17:12:02 |
| | Preliminary Informations | 1998-08-19 15:48:29 |
| Alex Angerhofer |
| | g-tensor calculations in presence of external field? | 2004-01-09 04:40:09 |
| | 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 |
| | Re: EFG tensors | 2001-06-27 17:51:42 |
| Alexei Yakovlev |
| | Re: parallel job run on single processor | 2006-02-14 14:36:34 |
| | Re: problems with udmpkf | 2005-10-04 11:06:42 |
| | Re: how to customize my ADF run environment. | 2005-08-17 16:14:32 |
| | Re: Errors runing ADF using MPI on a cluster | 2005-08-16 10:09:26 |
| | Re: Geometry Optimisation and Single Point | 2005-08-09 10:21:57 |
| | Re: New error, not seen before | 2005-01-07 15:10:56 |
| | Re: Molekel | 2004-11-04 17:22:51 |
| | RE: Opteron | 2004-10-03 16:24:10 |
| | Error calculating NH3 frequencies | 2000-01-26 16:22:11 |
| Alvaro Trueba |
| | adf-list@scm.com | 2005-10-28 18:23:42 |
| Alvin Chang |
| | PBE failed to calculate ScCO ? | 2006-02-21 14:41:18 |
| | Re: difficulty in SCF convergence of freq calculation | 2006-02-19 07:30:16 |
| | difficulty in SCF convergence of freq calculation | 2006-02-18 14:21:43 |
| | Re: How to visualize molecular orbitals (MO) with MOLEKEL | 2005-12-24 16:20:35 |
| | Re: How to visualize molecular orbitals (MO) with gopenmol. | 2005-12-23 08:19:20 |
| | Re: query about TDDFT with exotic potentials | 2005-12-23 07:52:49 |
| | Re: query about TDDFT with exotic potentials | 2005-12-23 07:37:51 |
| | Re: query about TDDFT with exotic potentials | 2005-12-21 07:26:44 |
| | question about relativistic effect | 2005-11-30 12:37:16 |
| | Re: GENERAL INFORMATION ON LDA+U AND FULL THEORIES | 2005-11-26 04:37:59 |
| | two question about fragment and corepotential respectively | 2005-11-17 14:18:07 |
| | Re: Does ADF has LDA+U ? | 2005-11-08 16:08:12 |
| | Does ADF has LDA+U ? | 2005-11-08 02:15:49 |
| | how does the "keeporbitals=nkeep" work ? | 2005-11-07 14:14:23 |
| 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 |
| anas.natsheh_at_email.domain.hidden |
| | Thermal Enthalpies | 2005-12-21 09:30:10 |
| Andrey V. Tutukin |
| | kfopvr: Attempt to open unknown variable : qscal_A | 2003-07-01 18:13:06 |
| | S_4 symmetry | 2002-11-06 23:54:00 |
| | Re: ADF Utilities | 2002-04-25 20:11:22 |
| | ADF Utilities | 2002-04-23 20:19:07 |
| | SpinOrbit | 2002-02-25 10:08:06 |
| | Analytical second derivatives. | 2002-02-18 12:15:42 |
| Angel Magnanes Perez |
| | Parallel ADF | 2000-07-11 10:55:19 |
| Angel MAÑANES PEREZ |
| | About pkf and dmpkf | 2002-03-06 10:38:29 |
| | contour plots of orbital densities | 2001-12-14 19:51:24 |
| Angela |
| | ADF-LIST [Fwd: unrestricted calculations-output] | 2001-05-15 11:01:10 |
| | unrestricted calculations-output | 2001-05-11 16:52:02 |
| | adf-1999 | 1999-10-18 16:03:46 |
| Angeline |
| | Lots of pleasure waits for you right after you take this medicine | 2006-10-14 04:44:55 |
| 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 |
| | END FOUND WITHOUT PRECEDING BLOCK KEY | 2002-07-26 14:23:18 |
| | restart job error | 2001-06-29 15:11:01 |
| Antonio Aramburu |
| | Help on an ADF error | 2002-07-13 11:26:45 |
| | Problems with Cu2+ and Ag2+ | 2001-11-21 18:38:29 |
| | Problems using BAND | 2001-10-26 12:43:25 |
| | optimization problems | 2001-04-26 10:41:06 |
| | PhD studentship | 2000-01-27 20:10:20 |
| Arjun Mendiratta |
| | adfrom on os x | 2002-07-08 21:15:16 |
| ate |
| | cinch | 2006-10-16 05:28:28 |
| Ben Herbert |
| | Re: Linear Transit vs Intrinsic Reaction Coordinate | 2004-04-18 23:09:53 |
| | MAXMEMORYUSAGE Keyword | 2004-03-22 16:05:43 |
| Bert te Velde |
| | Re: Using relativistic core potentials in ghsot orbitals? | 1999-10-29 16:44:24 |
| bhernan_at_email.domain.hidden |
| | Number of variables | 2001-03-27 17:32:07 |
| 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 |
| | Re: matrix output | 2004-03-22 10:31:12 |
| | matrix output | 2004-03-22 09:49:08 |
| | 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 |
| Bohdan Andriyevsky |
| | Q_1 | 2002-04-15 18:40:19 |
| | Q_1 | 2002-04-15 18:33:04 |
| boris le guennic |
| | NMR Calculation with Zora Basis | 2000-11-28 10:26:41 |
| C.A.Sams |
| | Optimization procedures | 2003-11-10 12:40:27 |
| | (no subject) | 2003-05-21 10:31:44 |
| car.cardenas |
| | Forces | 2005-01-04 15:10:09 |
| Carles Bo |
| | post-doct position | 2005-09-19 13:47:58 |
| | Postdoct position at ICIQ, Tarragona, Spain | 2004-10-14 10:40:05 |
| Carles Bo Jane |
| | New ADF utilities and Bader's charge density analysis software | 2000-11-29 18:50:43 |
| | Re: Freq visualisation? | 2000-11-10 13:07:21 |
| | Re: Freq visualisation? | 2000-11-10 14:32:48 |
| Carlos Cárdenas |
| | forces on atoms | 2004-11-11 13:22:44 |
| Carlos Pereira |
| | Re: compiling ADF on linux | 2001-10-15 18:02:26 |
| | Re: compiling ADF on linux | 2001-10-14 16:39:09 |
| cartographer |
| | This stock is fertile ground for investors who want to be the first harvesters. There’s clear evidence of that. | 2006-10-13 14:06:32 |
| Catharine Esterhuysen |
| | Fit sets | 2002-09-05 10:33:47 |
| Charles Edwin Webster |
| | Re: biradical | 2004-08-13 22:02:27 |
| | Re: Question about TDDFT | 2003-08-12 20:05:12 |
| chiara |
| | line 209: 5551 Broken pipe | 2002-12-20 16:44:21 |
| chiara.maccato |
| | CIO_ERROR | 2003-10-20 11:02:41 |
| Chris Delfs |
| | Re: ADF2K convergence | 2001-04-27 00:33:16 |
| Christian Anthon |
| | adfrom segfaults on recent debian linux | 2002-04-17 11:39:39 |
| Christian Jardine |
| | ADF and MPI. | 1999-02-17 16:10:45 |
| Christian Stadler |
| | ADF-List: RESP charges | 2001-03-02 16:47:35 |
| | Re: Level shift of ADF2.3 and ADF2000 | 2000-06-30 10:01:50 |
| Christophe Jardin |
| | CIO_ERROR, using RESPONSE | 2002-03-25 11:10:18 |
| Cleveland |
| | It is fully guaranteed – it will help you to shoot more and more | 2006-10-14 16:54:21 |
| Cory Pye |
| | Re: Frequencies in ADF+COSMO -> Summary | 2001-07-11 16:46:13 |
| | Re: COSMO | 1999-10-01 14:26:10 |
| Coussens, Betty |
| | computing UV-spectra | 2005-05-02 12:04:45 |
| cslin |
| | how input k-point in BAND | 2003-09-06 05:40:49 |
| | optmize the excited state structure | 2003-08-13 14:06:43 |
| Dai Zhenxiang |
| | about the scratch files | 2005-10-20 07:23:35 |
| Daniel Bozi |
| | Problem w Geom. Opt. using ADF | 2001-08-17 15:29:09 |
| Dave Price |
| | formatted t41 file. | 2002-02-22 15:08:12 |
| | Getting ADF to work in SMP mode (2 processors on one machine) | 2001-12-13 15:38:25 |
| | ADF2001 ? | 2001-11-16 14:58:24 |
| | Response output | 2001-04-09 17:24:03 |
| | QM/MM error 2- anyone know? | 2001-03-20 17:06:19 |
| | success with adfplt | 2001-02-23 11:14:47 |
| | problem with compiling adfplt | 2001-02-20 14:54:17 |
| | ADFPLT program. Is SCM still in business now Bert has gone? | 2001-02-19 15:09:01 |
| | Lanthanide calculations | 2000-05-20 15:09:05 |
| | Problem compiling ADFrom99 on SGI | 2000-11-13 12:26:31 |
| | Freq visualisation? | 2000-11-10 12:01:35 |
| | Re: Reply Zora | 2000-09-20 13:09:54 |
| | Summary: visulisation programs for ADF1999 | 2000-01-31 12:30:57 |
| | Visualisation of ADF1999 results | 2000-01-18 15:54:00 |
| | ghost orbitals with POSITIVE charges? | 1999-12-21 15:06:52 |
| | Using relativistic core potentials in ghsot orbitals? | 1999-11-02 05:14:58 |
| Dave Sherman |
| | Erratum to Erratum: Cosmo Disaster? | 2006-03-01 14:57:03 |
| | Erratum: Cosmo Disaster? | 2006-03-01 14:45:55 |
| | COSMO disaster? | 2006-03-01 11:25:25 |
| David Bryce |
| | occupation in error: sopt1 | 2002-04-29 18:10:06 |
| | CIO_ERROR cio_llwrite: lseek failed (TAPE10,fd=6,rec=524203) | 2001-12-08 00:08:01 |
| | ZORA NMR shieldings | 2001-12-06 19:58:25 |
| David Willock |
| | Fe clusters | 1998-06-26 20:44:49 |
| dbryce |
| | GframeSymmetrize | 2001-07-24 18:00:45 |
| | EFG tensors | 2001-06-27 17:42:57 |
| DCC9000 |
| | Re: occupation problem | 2005-06-08 14:27:14 |
| | Using DENSF | 2005-05-29 21:29:46 |
| | A question about geometry optimization. | 2005-05-26 17:55:13 |
| De Vito David (DIP) |
| | Solvent effects | 2001-12-23 07:25:36 |
| | Errorenous message | 2001-12-28 07:05:04 |
| | Geometry optimisation problem | 2001-11-21 08:49:23 |
| Debasis Sengupta |
| | MO visualize | 1999-09-22 01:01:40 |
| Demetrio Antonio da Silva Filho |
| | New ADF user.. | 2001-08-16 04:59:04 |
| DingWang Yuan |
| | help | 2004-08-17 04:39:08 |
| | hi | 2004-07-12 14:17:35 |
| | Second hyperpolarizablities | 2004-06-29 16:02:29 |
| | adfview errors | 2003-11-14 04:38:04 |
| dlichten_at_email.domain.hidden |
| | Fock matrix | 2004-12-18 07:18:51 |
| | spin density with densf? | 2004-10-30 08:27:23 |
| DM Sherman |
| | Re: COSMO | 2000-06-06 14:27:17 |
| Dolores alkali |
| | Stock.com Growth alert that brings prof it | 2006-10-17 16:04:17 |
| Donghai.Sun_at_email.domain.hidden |
| | Restart Key Words | 2001-02-10 00:16:26 |
| Donny |
| | We will get you the results you need | 2006-10-14 04:34:46 |
| Dora Sousa |
| | (no subject) | 2002-11-04 18:26:07 |
| Dr Adam Bridgeman |
| | TDDFT with Band | 2003-08-12 23:51:37 |
| Dr JE McGrady |
| | Re: Fout melding | 1999-02-18 22:17:02 |
| | Re: ADF and linux | 1999-02-12 14:45:01 |
| Dr R J Deeth |
| | PhD in Computational Chemistry | 2001-06-21 13:32:13 |
| | ADF2K convergence | 2001-04-25 17:03:49 |
| | Re: ADF performance on a Pentium III PC | 2000-12-14 12:33:51 |
| | Post doc in Inorganic Computational Chemistry | 2000-10-16 13:07:30 |
| | Warwick Univ: 1/2 day symposium on Comp. Chem. for TM systems | 2000-02-17 15:25:35 |
| | EPSRC project studentship with Dr Rob Deeth, U. of Warwick | 1999-12-16 11:05:10 |
| Dr. Hatice Can |
| | (no subject) | 2001-04-27 10:00:51 |
| Dr. Peter Burger |
| | spin orbit & gradients | 2002-02-12 15:40:18 |
| | Parallel ADF on Linux/Intel | 1998-09-29 09:21:38 |
| Dr. Reinaldo Pis Diez |
| | Dissociation curves in Adf | 2000-07-11 20:06:56 |
| | Program to visualize vibrations | 1999-03-30 21:01:20 |
| Dr. T. Raaska |
| | Third call : Minisymposium on DFT methods ( ADF ) | 2000-08-02 12:17:17 |
| | First call: Minisymposium on DFT methods ( ADF ) | 2000-04-20 08:26:22 |
| 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 |
| | Re: compiling ADF on linux | 2001-10-14 19:30:02 |
| | Re: compiling ADF on linux | 2001-10-15 02:22:16 |
| Ducéré Jean-Marie |
| | TOO MANY VARIABLES. INPVAR | 2003-10-15 14:48:45 |
| | Re: esr | 2002-05-24 11:43:17 |
| | (pas d'objet) | 2002-05-24 10:32:05 |
| | esr | 2002-05-23 10:29:15 |
| | gatenq | 2002-05-13 16:05:16 |
| dwyuan_at_email.domain.hidden |
| | hyperpolarizabilities calculations | 2004-10-17 04:54:57 |
| | third harmonic generation | 2004-10-13 02:45:04 |
| | 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 |
| Dylan Kershner |
| | difficulty in Pd cluster convergence | 2005-11-11 18:49:02 |
| Elena Shulakova |
| | (no subject) | 2004-10-13 15:10:40 |
| Eliseo |
| | Buy this product now and all women will be yours | 2006-10-14 05:27:59 |
| Elke Hunstock |
| | create modus | 1998-08-05 14:08:34 |
| Elmer |
| | pentium_linux/ctc.o (summary) | 1999-02-26 13:38:15 |
| | pentium_linux/ctc.o | 1999-02-25 20:35:23 |
| Els van Besien |
| | total bond energies | 2005-03-18 15:26:48 |
| | scf convergence | 2004-11-09 15:43:01 |
| | NO TRANSFORMATION FOUND | 2004-10-25 11:36:55 |
| | 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 |
| Emma O'Grady |
| | Omitting atomic orbitals | 2001-04-23 14:17:41 |
| Erik van Lenthe |
| | Re: question about relativistic effect | 2005-11-30 15:45:03 |
| | Re: PBE in adf/band, multiplicity in adf/band | 2005-11-09 11:36:06 |
| | Re: Does ADF has LDA+U ? | 2005-11-08 11:46:03 |
| | Re: ADF output format - MO contributions | 2005-11-03 12:30:01 |
| | Re: adf-list@scm.com | 2005-10-31 09:54:47 |
| | Re: problems with use of SICOEP | 2005-01-07 14:28:13 |
| | 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 |
| | 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 |
| | Re: BAD FIT | 2002-12-17 16:30:11 |
| | Re: BAD FIT | 2002-12-17 12:42:55 |
| | Re: relativistic multiplet states | 2002-09-11 17:34:14 |
| | Re: ZORA basis sets for n-rel calculations? | 2002-07-31 13:24:44 |
| | Re: Meaning of "unrestricted" in spin-orbit calculations? | 2002-07-31 13:02:58 |
| | Re: g tensor, bad eta integrals | 2002-06-12 15:51:51 |
| | Re: (ZORA) basis sets in ADF | 2002-05-17 11:32:52 |
| | Re: density from spin-orbit | 2002-04-18 14:40:52 |
| | Re: NMR symmetry problem | 2001-12-20 14:50:49 |
| | Re: ESR | 2001-11-05 14:14:17 |
| | Re: EFG tensors | 2001-06-28 09:18:56 |
| | Re: g-tensor output format | 2000-02-17 12:19:30 |
| erika |
| | occupation in an unrestricted fragment | 2004-02-17 12:02:15 |
| Espen Tangen |
| | Some trouble with restart | 2005-06-27 10:45:27 |
| | How to get beta-spin the tape41-file | 2005-04-27 12:05:44 |
| | Creating atoms with higher nuclear charge | 2005-04-12 17:19:22 |
| | Spin density plots | 2005-02-23 15:42:44 |
| | New error, not seen before | 2005-01-07 10:52:13 |
| | 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 |
| | 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 |
| | Need some help with ADF | 2002-10-08 14:41:12 |
| | Some trouble | 2002-03-20 11:05:55 |
| Eugene Kadantsev |
| | plotting band structure in adf-band | 2005-12-23 19:45:49 |
| | PBE in adf/band, multiplicity in adf/band | 2005-11-08 20:45:52 |
| Evert Jan Baerends |
| | vacancies at VU, Amsterdam | 2001-11-13 10:10:05 |
| Ewald Pauwels |
| | Electron smearing | 2000-09-26 13:50:09 |
| | CIO_ERROR | 2000-09-20 15:17:58 |
| F. Lelj Garolla di Bard |
| | basis and fit set | 2000-12-04 12:06:55 |
| Fabio Mariotti |
| | Re: ADF and linux | 1998-10-06 14:37:40 |
| | ADF and MOLDEN: bug fixed. | 1998-07-25 11:30:52 |
| | MOLDEN, ADF - BUG!! | 1998-07-18 12:55:19 |
| | MOLDEN, ADF, ADFrom and Frequencies (New ADFrom)! | 1998-07-15 19:13:53 |
| fan |
| | Date: Tue, 12 Dec 2000 12:50:10 +0100 | 2000-12-13 14:40:04 |
| fan hongjun |
| | Re: Convergence and Integration] | 2001-08-07 10:03:22 |
| Fernando Nogueira |
| | Time-Dependent Density-Functional Theory: Prospects and Applications | 2003-12-09 13:13:13 |
| Financial.com buick |
| | Financial.com Impossible growth today! | 2006-10-19 09:31:12 |
| Fran Stephens |
| | NMR shift calculation | 2002-08-06 17:44:35 |
| Francesca Nunzi |
| | Problem with optimization in ADF 1999.02 (GEOPNT) | 1974-11-08 16:50:13 |
| Francesco Lelj Garolla |
| | R: Visualisation of ADF1999 results | 2000-01-19 14:26:57 |
| Frank Glah |
| | Re:Freq and ghosts | 1998-08-18 10:05:33 |
| | Fragment-Files from older Versions | 1998-07-01 15:21:09 |
| Frank Glahe |
| | Errormessage in spinorbit-run | 1999-04-17 12:13:31 |
| Frank Glahe AC-III C2-05-329 Tel.3747 |
| | Summary: Protonation energies | 2000-06-23 14:04:59 |
| | RE: Protonation energies | 2000-06-20 13:08:26 |
| | Protonation energies | 2000-06-19 09:33:06 |
| Fred Youhanaie |
| | Re: What limited ADF one job/one time? | 2003-01-20 14:02:23 |
| G. Matthias Ullmann |
| | COSMO | 2000-06-02 23:16:11 |
| | Summary: Constrains to Cartesian Coordinates | 1999-03-15 21:28:31 |
| | Constrains to Cartesian Coordinates | 1999-03-15 02:20:58 |
| gas5x_at_email.domain.hidden |
| | Scaled ZORA energy correction | 2004-03-22 17:38:00 |
| Georg Schreckenbach |
| | summary: accuracy of frequencies? | 2001-03-13 18:24:28 |
| | accuracy of frequencies? | 2001-02-15 10:57:32 |
| | ADF99 ZORA error msg | 1999-07-09 22:52:22 |
| Giacomo Saielli |
| | parallel job run on single processor | 2006-02-13 11:10:30 |
| Gianluca Croce |
| | information on QMMM with ADF | 2002-01-23 22:54:02 |
| Glen Akibo-Betts |
| | ASF program | 2002-09-25 16:10:46 |
| | relativistic multiplet states | 2002-09-10 13:37:09 |
| | help with fragments | 2002-04-30 16:54:58 |
| gracia |
| | Reply Zora | 2000-09-20 10:53:12 |
| | Zora | 2000-09-19 17:02:26 |
| Grant Anderson |
| | ADF List:Block Size too small | 2002-11-29 12:35:19 |
| Gregory A. Landrum |
| | Transition state procedure questions... | 1999-04-21 17:21:31 |
| | Re: Parallel ADF on Linux/Intel | 1998-09-29 13:11:19 |
| Grigoriy Zhurko |
| | Visualization of ADF outputs | 2005-04-29 19:21:00 |
| 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 |
| Gunnar Jeschke |
| | g tensor, bad eta integrals | 2002-06-10 14:50:00 |
| | ADF 2002 EPR/NMR program | 2002-03-28 07:49:43 |
| | EPR/NMR | 2002-03-28 07:58:41 |
| | QMMM, electrostatic coupling | 2001-07-11 08:33:58 |
| | Re: ADF performance on a Pentium III PC | 2000-12-12 12:57:13 |
| Gustavo bloom |
| | Market.com Attention, terrific growth! | 2006-10-17 15:59:55 |
| Gustavo Mercier |
| | Hessian_CART and dummy atoms | 2005-11-13 15:43:58 |
| | adf pvm dual Xeon shm Linux box | 2005-03-02 14:40:50 |
| | 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, MB, Canada (search reopened) | 2005-07-12 19:28:27 |
| | spin-orbit ZORA | 2005-02-10 20:44:16 |
| | Postdoctoral Position in Winnipeg, Canada | 2004-10-20 23:12:05 |
| | Graduate student positions in Winnipeg, MB, Canada | 2004-01-14 22:36:36 |
| | 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 |
| | deuterium shieldings | 2002-12-11 19:06:17 |
| | ZORA basis sets for n-rel calculations? | 2002-07-17 21:13:37 |
| | Grad student and postdoc positions, Montreal QC | 2002-05-23 20:50:41 |
| | (ZORA) basis sets in ADF | 2002-05-16 16:55:19 |
| Hans Martin Senn |
| | Re: success with adfplt | 2001-02-23 19:41:16 |
| 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 |
| Hao Wang |
| | Overlap Matrix and Hamiltonian Matrix | 2002-02-19 19:35:40 |
| Hatch |
| | The success is guaranteed with this perfect tab! | 2006-10-15 11:53:23 |
| Hazel Cox |
| | Post-doc Advert | 2005-04-21 19:02:39 |
| Hege Ryeng |
| | Excitation calculation | 2000-08-17 10:47:05 |
| Helene Dinsdale |
| | NMR MO analysis problem | 2004-11-19 13:45:52 |
| Henning Heiberg-Andersen |
| | Memory crash NMR/EPR | 2005-09-16 11:26:10 |
| | Non-aufbau SCF in geometry optimization | 2005-08-24 12:01:43 |
| | 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 |
| | 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 |
| | ADFcompil/PGF90 | 2002-07-09 18:04:32 |
| | NBO analysis | 2001-01-19 19:03:41 |
| | pb in reading * in irrep labels | 1999-06-11 11:27:01 |
| 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 |
| Hong Li |
| | B3LYP input | 2005-09-30 22:13:01 |
| | adfview and TAPE41 file | 2005-09-29 22:28:48 |
| Hull |
| | re:[7] Fresh stuff Do you wish to become multi-orgasmic? | 2006-10-23 11:41:46 |
| huxiangqian_at_email.domain.hidden |
| | Does anybody use parallel adf on linux? | 2001-04-24 11:05:13 |
| Ichiro Nagano |
| | Conversion from CML format | 2003-08-25 05:16:35 |
| Iftimie Radu Ion |
| | hybrid and meta-gga calculations | 2005-07-04 23:57:35 |
| Ilia Korobkov |
| | Re: How to visualize molecular orbitals (MO) with MOLEKEL | 2005-12-23 16:17:25 |
| | Re: Child node license problem | 2005-04-06 17:58:37 |
| | Child nodes license problem? | 2005-04-05 17:25:30 |
| 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 |
| | 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 |
| | modifystartpotential help | 2002-10-25 21:05:26 |
| | wrong nr removed | 2002-08-03 00:00:11 |
| | ELF from ADF | 2002-03-07 01:51:38 |
| | construction of atomic orbitals | 2002-02-22 23:35:06 |
| | WARNING: not all arrays were delocated | 2002-02-18 15:58:25 |
| | very small Blocksize | 2002-02-13 23:33:38 |
| | bad fit | 2001-11-15 17:05:54 |
| | excited-state calcs in ADF | 2001-08-16 18:02:03 |
| | excited state calculations | 2001-06-27 19:01:29 |
| | excited-state calcs in ADF | 2001-06-14 23:40:09 |
| | help with an ADF example file | 2001-06-13 04:40:10 |
| Isao TANAKA |
| | Post-Doc position in Kyoto | 2002-10-10 14:24:35 |
| Jan-Willem Handgraaf |
| | Re: Visualization for ADF-BAND | 2003-08-27 09:59:08 |
| | MPI | 1999-08-20 15:29:46 |
| 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 |
| | Error | 2004-03-10 21:15:59 |
| | File error | 2004-02-14 04:31:59 |
| | 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 |
| Jason Sonnenberg |
| | Mulliken labels | 2004-05-07 02:09:27 |
| Jayalakshmi |
| | ADF Visualizer | 2002-03-27 23:07:47 |
| Jean-Marie Mouesca |
| | "inconsistent merge of edges. HULL32" | 2005-02-08 13:49:57 |
| Jean-Philippe Blaudeau |
| | (no subject) | 1999-08-13 00:32:57 |
| Jeanne |
| | Never-seen Every man wants it Delight | 2006-10-24 00:16:40 |
| Jeroen van Gestel |
| | error message | 1999-04-14 12:14:17 |
| | problem with linear transit | 1999-04-13 11:46:39 |
| Jochen Autschbach |
| | Re: difficulty in SCF convergence of freq calculation | 2006-02-18 16:07:34 |
| | Re: Current status of ADF2005 on Athlon64 machines | 2006-02-16 20:04:37 |
| | Re: tape41 format | 2005-10-29 00:29:27 |
| | 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 |
| | 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 |
| | Computational/theoretical chemistry PostDoc or Ph.D. student positions available | 2002-11-27 13:21:39 |
| | Re: occupation in error: sopt1 | 2002-04-29 20:29:15 |
| | Re: compiling ADF on linux | 2001-10-15 02:44:09 |
| | Re: Number of variables | 2001-03-27 20:47:58 |
| | Linux & ADF | 1998-08-19 19:35:56 |
| john mcgrady |
| | hfexchange | 2005-06-01 21:35:51 |
| | PhD studentship | 2005-03-31 17:27:57 |
| | PhD studentship available | 2002-03-18 12:58:04 |
| | bbsrc-funded postdoctoral position | 2001-05-23 18:14:22 |
| | EPSRC-funded postdoc in computational chemistry | 2000-05-25 17:19:21 |
| | EPSRC funded studentship at The University of York | 1999-12-15 17:04:56 |
| | DPhil studentship | 1999-01-14 13:04:46 |
| Jolly_George_at_email.domain.hidden |
| | ADF | 2001-11-15 15:25:30 |
| Jon Cooney |
| | Mime-Version: 1.0 | 2001-08-02 12:27:56 |
| Jonas Haller |
| | Re: scf convergence | 2004-12-09 17:46:24 |
| Jonathan McMaster |
| | ADFROM | 2001-07-25 16:47:26 |
| 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 |
| jose gracia |
| | ADF ERROR | 1999-11-07 17:50:21 |
| 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 |
| Josep Maria Poblet |
| | Postdoct position | 2002-04-18 18:26:07 |
| 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 |
| | 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 |
| Jun Li |
| | Re: accuracy of frequencies? | 2001-02-15 15:07:44 |
| | Re: Lanthanide calculations | 2000-12-07 20:08:19 |
| | Variational collapse ? | 1999-05-12 20:38:31 |
| 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 |
| | QMMM frequencies | 2003-11-18 09:43:13 |
| | rdt21 | 2003-03-19 11:50:05 |
| | (no subject) | 2000-09-28 16:02:13 |
| | broken symmetry | 1999-12-02 18:54:07 |
| Kate |
| | Feel Pleasure from Take your chance to make her adore you. Outrun her ex in terms of size and performance! | 2006-10-23 14:07:27 |
| katrin spiegel |
| | external potential | 2003-05-21 09:51:32 |
| | intrapolation error | 2002-12-03 17:41:54 |
| Ke, X. |
| | about MULLIKEN analysis in BNAD | 2002-09-13 13:15:51 |
| kiran boggavarapu |
| | RE: Question about TDDFT | 2003-08-12 20:33:40 |
| | error in TDDFT | 2002-09-24 02:06:13 |
| | Fractional Occupation | 2002-08-01 19:46:54 |
| | vertical ionization potentials for open-shell | 2002-07-09 19:00:28 |
| | Transition Dipole Moments! | 2002-06-18 23:54:46 |
| | excited state optmization | 2002-05-23 21:29:09 |
| | (no subject) | 2002-05-23 21:26:55 |
| | (no subject) | 2002-03-14 21:47:42 |
| | exchange correlation potential | 2002-03-10 11:10:22 |
| | atom calculations | 2001-12-13 16:48:36 |
| | (no subject) | 2001-12-13 16:41:06 |
| | Delta-SCF for excited states | 2001-11-30 13:07:23 |
| | LB94 key word - abrupt ending! | 2001-11-28 00:00:58 |
| | Transition Dipole Moments! | 2001-11-13 11:24:15 |
| Kirk Feindel |
| | logfile update | 2004-06-04 18:27:32 |
| | Re: poin charge | 2002-08-13 17:54:48 |
| | Cr ZORA(V) and ADF 2000.02 | 2002-06-11 00:13:39 |
| | Locally Dense Basis Sets | 2002-02-27 22:18:04 |
| Kris Harris |
| | ADF output format - MO contributions | 2005-11-01 19:26:03 |
| | Alternates soln's to file size limit | 2004-08-26 21:56:25 |
| | steep 1s basis sets | 2003-05-22 20:48:52 |
| | Installation success | 2002-03-12 21:37:51 |
| | Installation of ADF 2002.01 | 2002-03-11 23:19:07 |
| | Parallel runs with ADF | 2002-03-06 00:13:37 |
| | Parallel runs with ADF | 2002-03-02 01:08:46 |
| | Installation of ADFPLT | 2002-02-12 06:33:40 |
| | compiling ADF on linux | 2001-10-14 07:35:52 |
| | mailing list archive | 2001-10-14 07:12:41 |
| Kristian Olsen |
| | internal failure STEIN | 2002-11-19 16:18:35 |
| Kyung-Bin Cho |
| | Re: ESR | 2001-11-05 13:13:15 |
| Lamine Madjet |
| | electrostatic potential for excited states ? | 2003-04-08 15:01:28 |
| | Excitation energies for large molecules ? | 2003-03-06 12:01:15 |
| landis |
| | Computer System Manager Position | 2001-07-05 16:41:20 |
| Lasse Jensen |
| | Re: third harmonic generation | 2004-10-13 18:27:39 |
| Latevi Max LAWSON DAKU |
| | COSMO+Slaterdeterminant combination in ADF (runtime problem) | 2001-03-01 10:10:07 |
| Latisha |
| | Buy this product now and all women will be yours | 2006-10-23 21:27:02 |
| Laura Michelsen |
| | ERROR 4. POLYHE | 2004-03-15 10:21:57 |
| Laurens Siebbeles |
| | PhD student / post-doc position available | 2001-12-10 14:15:45 |
| ldeng_at_email.domain.hidden |
| | Last Call for Papers - Canadian Symposium on Theoretical Chem | 1998-06-26 17:54:36 |
| ldoerrer |
| | fragment calculation from xray coordinates | 2005-09-19 02:17:32 |
| Lefteris Danos |
| | dipole moment calculation | 2005-11-24 13:23:45 |
| | queue system in Pc | 2005-11-23 13:11:13 |
| | 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 |
| | Extra DFT term (g_xc) too large? | 2003-11-13 16:32:20 |
| leo |
| | ADF on alpha_linux | 1999-03-04 11:33:41 |
| | ADF on alpha_linux | 1999-03-03 18:40:01 |
| Li, Jun |
| | RE: A question about geometry optimization. | 2005-05-26 18:24:38 |
| | 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 |
| | 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 |
| | RE: Errors in Relativistic Calculation | 2002-05-07 19:07:56 |
| Lindsay |
| | Mac OSX SAOP functional error | 2005-03-04 04:31:33 |
| Lindsay Roy |
| | Mac OS X ADF-GUI module with beta | 2005-03-16 00:10:50 |
| | Visualization for ADF-BAND | 2003-08-25 19:56:56 |
| LINDSAY!!! |
| | Tb basis set-4f shell in core | 2004-04-26 18:29:12 |
| lotfi Belkhiri |
| | Multiplet calculations ! | 2002-09-24 11:00:34 |
| Lou Noodleman |
| | Re: Protonation energies | 2000-06-21 19:54:07 |
| | Re: Protonation energies | 2000-06-21 19:53:29 |
| Louwen, J. (Jaap) |
| | ADF performance on a Pentium III PC | 2000-12-11 16:36:28 |
| Luigi Cavallo |
| | NBO within ADF | 2003-09-19 18:30:16 |
| | Re: ADF2K convergence | 2001-04-26 15:12:20 |
| | Optimization problems | 2001-04-24 18:49:04 |
| | Portland Fortran | 1998-12-30 13:04:33 |
| Luis Padilla-Campos |
| | ADF and Linux | 1998-08-06 02:46:49 |
| | ADF and Linux | 1998-08-06 02:31:35 |
| Luis Veiros |
| | ADF compiling problems for Red Hat Linux | 1999-02-03 17:37:56 |
| Luo Yi |
| | Re: occupation | 2003-07-09 08:33:42 |
| | Re: Restart an incomplete optimization | 2003-07-01 04:51:11 |
| | poin charge | 2002-08-12 09:32:17 |
| | freq | 2001-11-02 02:06:06 |
| Luuk Visscher |
| | PhD and postdoc positions available in Amsterdam | 2006-01-26 10:39:21 |
| M.G. Malott |
| | adf-list archive? | 2002-07-23 19:25:10 |
| Maija Lahtela |
| | a course how to use ADF ? | 2000-03-02 09:16:52 |
| Mail Delivery Subsystem |
| | Returned mail: see transcript for details | 2004-07-07 10:34:29 |
| MANUEL PEREZ JIGATO |
| | GENERAL INFORMATION ON LDA+U AND FULL THEORIES | 2005-11-24 16:36:31 |
| | 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 |
| manueldoss_at_email.domain.hidden |
| | tape41 format | 2005-10-28 10:44:22 |
| Marcel Swart |
| | Re: Erratum to Erratum: Cosmo Disaster? | 2006-03-01 15:17:09 |
| | Re: difficulty in SCF convergence of freq calculation | 2006-02-18 19:50:45 |
| | Re: Thermal Enthalpies | 2006-01-02 16:07:19 |
| | Re: query about TDDFT with exotic potentials | 2005-12-23 12:07:53 |
| | Re: query about TDDFT with exotic potentials | 2005-12-21 16:01:44 |
| | Re: query about TDDFT with exotic potentials | 2005-12-21 15:30:32 |
| | Re: PBE in adf/band, multiplicity in adf/band | 2005-11-09 11:07:13 |
| | Re: How to spesify a B3LYP singular point energy calculation? | 2005-10-30 20:48:30 |
| | Re: B3LYP input | 2005-10-01 11:06:36 |
| | Re: adfview and TAPE41 file | 2005-09-30 09:01:58 |
| | Re: fragment calculation from xray coordinates | 2005-09-19 09:24:04 |
| | Re: Single point calculation Error in ADF RUN | 2005-08-22 09:30:21 |
| | Re: Geometry Optimisation and Single Point | 2005-08-09 10:06:55 |
| | Re: Why TDDFT can calculate S1 excited state? | 2005-06-27 18:37:40 |
| | Re: SAOP calculations | 2005-06-20 09:27:21 |
| | Re: hfexchange | 2005-06-01 21:52:43 |
| | Re: Using DENSF | 2005-05-30 10:20:27 |
| | Re: General ADF Question. | 2005-05-25 09:15:40 |
| | Re: how to get the energy term from ADF outfile? | 2005-05-18 14:46:44 |
| | Re: adf pvm dual Xeon shm Linux box | 2005-03-02 16:37:32 |
| | Re: "inconsistent merge of edges. HULL32" | 2005-02-10 10:40:59 |
| | Re: Geometry optimation problem | 2005-01-27 17:00:56 |
| | 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 |
| | 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 |
| | Re: intrapolation error | 2002-12-03 20:52:07 |
| | Re: ADF List:Block Size too small | 2002-11-29 12:43:24 |
| | Re: To: adf-list@scm.com | 2002-11-11 10:52:41 |
| | Re: QM/MM calculation of light actinides and lanthanides | 2002-11-08 11:41:34 |
| | Beta release of PDB2ADF | 2002-08-05 15:36:52 |
| | Re: ADF bug needs urgent fixing | 2002-08-03 19:20:34 |
| | Re: lone pairs (LP) in QMMM? | 2002-07-26 13:11:04 |
| | Re: END FOUND WITHOUT PRECEDING BLOCK KEY | 2002-07-26 15:09:01 |
| | Re: QMMM problem | 2002-07-23 13:15:55 |
| | Re: ADFcompil/PGF90 | 2002-07-23 13:18:29 |
| | Re: ADF 2002 EPR/NMR program | 2002-03-28 13:13:04 |
| | Re: CIO_ERROR, using RESPONSE | 2002-03-25 11:46:23 |
| | Re: Total Energy | 2002-02-18 22:07:21 |
| | Re: very small Blocksize | 2002-02-14 20:48:47 |
| | Re: information on QMMM with ADF | 2002-01-30 16:50:36 |
| | Re: CIO_ERROR cio_llwrite: lseek failed (TAPE10,fd=6,rec=524203) | 2001-12-08 10:06:29 |
| | Re: Problems using BAND | 2001-10-26 19:43:44 |
| | Re: QMMM, electrostatic coupling | 2001-07-11 12:23:15 |
| | Re: frequencies for isotopically substituted molecule? | 2001-05-11 16:25:44 |
| | RE: Does anybody use parallel adf on linux? | 2001-04-25 17:16:56 |
| | Re: Number of variables | 2001-03-27 17:58:06 |
| | Re: QM/MM error 2- anyone know? | 2001-03-20 18:06:46 |
| | Re: Excitation calculation | 2000-08-17 11:20:11 |
| | Re: Protonation energies | 2000-06-20 12:52:06 |
| | Re: COSMO | 2000-06-06 14:58:20 |
| maria jose calhorda |
| | Postdoc position | 1998-12-29 18:16:04 |
| Marie-Liesse DOUBLET |
| | PostDoctoral Position | 2003-02-18 10:13:37 |
| | NPX TOO SMALL | 1999-10-29 15:12:14 |
| Mariela Finetti |
| | (no subject) | 2003-08-12 18:37:51 |
| Mark Saeys |
| | frequencies for isotopically substituted molecule? | 2001-05-11 15:37:42 |
| | BSSE with heavy metal atoms (with core) | 1999-07-14 10:35:40 |
| | Calculating BSSE | 1999-06-25 17:43:18 |
| | data file for Pt.4f (IV) | 1999-05-06 12:18:37 |
| | Error: kfrdnr: Attempt to read too many reals | 1999-05-05 16:34:03 |
| Market.com dealt |
| | Market.com You won't lose with this one | 2006-10-19 08:30:17 |
| Markus Metz |
| | Pvm/adf problem on SGI Origin2000 | 2001-02-03 18:38:49 |
| Masroor Ahmad |
| | Re: Z-matrix error in IRC restarts | 2005-09-27 15:47:40 |
| | Z-matrix error in IRC restarts | 2005-09-27 14:46:04 |
| | Re: "inconsistent merge of edges. HULL32" | 2005-02-09 16:28:02 |
| | 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 |
| | 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 |
| Mathew M. Maye |
| | General ADF Question. | 2005-05-24 22:17:22 |
| matteo.tusa_at_email.domain.hidden |
| | (graphic) visualization of BAND simulations | 2005-05-10 17:28:58 |
| | (graphic) visualization of BAND data | 2005-05-10 17:17:49 |
| Matthew A. Lynn |
| | Restricted Calculation with Unpaired Electrons? | 1998-10-28 19:15:54 |
| Matthias Bickelhaupt |
| | Vacancies for two Ph.D. students f/m at VU, Amsterdam | 2003-02-18 17:21:03 |
| Matthias Ullmann |
| | ADF with MPI on a Linux Cluster | 2001-03-14 16:02:24 |
| Maximiliano Segala |
| | SAOP calculations | 2005-06-02 22:28:07 |
| | 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 |
| | 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 |
| | Total Energy | 2002-02-18 21:05:32 |
| | photoelectrons calculations | 2002-01-30 17:31:53 |
| | ADF in the FreeBSD OS | 2001-10-01 20:32:24 |
| may abdelghani |
| | ADF UV-visible for open-shell systems | 2005-10-29 12:43:23 |
| mañanes |
| | problems with udmpkf | 2005-10-04 09:35:31 |
| Meike Reinhold |
| | CIO_error again | 2001-07-28 16:04:53 |
| | redirection of TAPE* files | 2000-12-05 19:17:45 |
| | Pt basis set with polarisation functions | 2000-10-06 16:11:07 |
| | adf - memory problems? | 1999-08-02 17:50:20 |
| | fragment files (2) | 1998-07-28 15:32:08 |
| | calculations with fragments files | 1998-07-27 16:44:03 |
| Michael Atanasov |
| | Re: optmize the excited state structure | 2003-08-14 09:44:28 |
| | (no subject) | 2002-09-20 18:23:10 |
| Michael C N Enever |
| | Replacing hydrogen with an electron | 2005-01-14 20:46:34 |
| Michael Drummond |
| | Linear Transit vs Intrinsic Reaction Coordinate | 2004-04-18 20:30:17 |
| | Time-Dependent DFT Nomenclature | 2003-02-04 02:04:20 |
| | Questions about comparing excited state energies | 2003-01-24 00:49:55 |
| | SORXR failure in a large frequency run | 2002-03-21 22:51:13 |
| Michael Palmer |
| | ADF LIST: count/projection error in IRC run | 2002-02-25 18:11:37 |
| Michael Patzschke |
| | Excitation energies | 2003-03-13 18:52:42 |
| | ADF basis-set | 2003-02-05 10:07:06 |
| | Total Energy & Potentials | 2002-09-30 23:18:27 |
| Michael Seth |
| | Re: ADF UV-visible for open-shell systems | 2005-10-30 20:26:56 |
| | Re: Fixing atoms in cartesian and internal space | 2003-02-26 21:16:21 |
| | Re: Problems using BAND | 2001-10-26 20:55:34 |
| Michaud |
| | Forget about it and take pleasure every night! | 2006-10-19 11:25:44 |
| Mihail Atanasov |
| | (no subject) | 2004-03-25 21:03:32 |
| | Re: segmentation fault on linux | 2003-03-18 16:10:31 |
| Mika Porento |
| | BFAC parameter in SCF block | 1999-08-04 09:46:17 |
| | Something about the method to calculate interaction energies with ADF | 1999-08-04 09:38:01 |
| mike drew |
| | postdoc position available | 2002-10-09 19:52:11 |
| Mike Drummond |
| | Followup on calculating (hyper-)polarizabilities | 2005-05-24 21:28:58 |
| | On Calculating Hyperpolarizabilities | 2005-04-11 20:35:54 |
| Miquel Duran i Portas |
| | Computational Chemistry position, University of Girona, Spain | 2002-06-06 22:03:58 |
| Miquel Solà |
| | Post-doctoral position | 2002-02-22 10:41:11 |
| Mohamed Zbiri |
| | spin-orbit | 2003-10-14 10:20:15 |
| Muniz |
| | Get the freshest Would you like to please your lovely partner completely? | 2006-10-23 09:06:38 |
| Nathalie Auger |
| | problem | 2002-10-28 14:14:45 |
| | question | 2002-10-28 10:17:13 |
| Nik Kaltsoyannis |
| | EPSRC PhD studentship available | 2000-01-27 18:27:08 |
| | Quantum BioInorganic Chemistry (QBIC) '99 | 1998-10-13 10:36:11 |
| | Quantum BioInorganic Chemistry Meeting | 1998-06-23 15:11:28 |
| Nuno A. G. Bandeira |
| | Re: How to visualize molecular orbitals (MO) with MOLEKEL | 2005-12-23 19:20:41 |
| | Re: query about TDDFT with exotic potentials | 2005-12-21 16:25:22 |
| | Re: query about TDDFT with exotic potentials | 2005-12-21 15:46:07 |
| | Re: query about TDDFT with exotic potentials | 2005-12-21 15:31:39 |
| | Re: query about TDDFT with exotic potentials | 2005-12-21 15:05:11 |
| | query about TDDFT with exotic potentials | 2005-12-20 17:39:42 |
| | Re: hybrid and meta-gga calculations | 2005-07-05 00:12:01 |
| | Chemcraft | 2004-12-27 18:31:56 |
| | Orbitalplot | 2004-11-08 19:01:36 |
| | 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 |
| | Molekel | 2002-11-22 13:31:41 |
| Ole.Swang_at_email.domain.hidden |
| | Frequencies after deuteration | 2000-01-18 15:24:10 |
| Olivier Couronne |
| | Freq and ghosts | 1998-08-17 17:01:38 |
| Olivier Visser |
| | SCM Forums will replace ADF-LIST | 2006-03-01 17:29:34 |
| | Re: How to get the coordinate file out of a | 2004-11-12 17:17:02 |
| | 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 |
| | Fwd: BOUNCE adf-list@scm.com: Non-member submission from [Jochen Autschbach <jochen@chemie.uni-erlangen.de>] | 2002-11-21 15:14:43 |
| | ADF 2002.01 - TclTk problem | 2002-03-12 16:33:44 |
| | Re: Parallel runs with ADF | 2002-03-03 11:21:18 |
| | ADF on SMP machines | 2001-12-14 14:21:56 |
| | compiling ADF | 2001-10-22 14:56:17 |
| | ADF2.3 on Linux tips | 1999-02-04 14:01:03 |
| | unwanted e-mail | 1998-08-17 15:05:49 |
| | (from CCL):Barcelona, July 9th, Seminar on ADF Applications | 1998-06-11 16:04:20 |
| | list software | 1998-06-10 14:53:38 |
| Omar Stradella |
| | Re: PVM problems on a Origin2000 | 1999-04-16 17:06:23 |
| owner-adf-list_at_email.domain.hidden |
| | (no subject) | 2002-12-11 15:13:30 |
| Oystein Espelid |
| | Gradients! | 1998-12-14 15:52:47 |
| | ADF to Molden! | 1998-07-14 14:44:21 |
| Pascal Boulet |
| | timer error from the EXCITATION module | 2002-05-17 16:23:58 |
| Pascale Maldivi |
| | Re: Using relativistic core potentials in ghsot orbitals? | 1999-11-03 16:53:23 |
| Pat Carl |
| | g-tensor output format | 2000-02-16 21:51:34 |
| Patrick Carl |
| | ESR g-tensors | 1999-11-02 17:46:15 |
| | COSMO | 1999-09-29 15:39:36 |
| Patrick Crewdson |
| | UV-Vis Spectra | 2003-08-19 16:47:55 |
| | ADF Problem | 2003-04-11 19:59:39 |
| PAUL Jean-Francois |
| | ADF and linux | 1998-10-06 11:12:53 |
| Paul L. de Boeij |
| | 3-year Postdoc position in Groningen | 2004-03-29 10:44:37 |
| | 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 |
| pedro lopes |
| | Re: ADF and linux | 1998-10-13 17:58:55 |
| PENKA FOWE Emmanuel |
| | numerical integration | 2004-08-26 10:55:09 |
| | Metagga and Slaterdeterminants | 2004-05-12 13:35:13 |
| Peter Howe |
| | Re: Summary: visulisation programs for ADF1999 | 2000-01-31 15:01:09 |
| Peter Stol |
| | Re: MAXMEMORYUSAGE Keyword | 2004-03-23 10:29:19 |
| PETIT-Laurence |
| | occupation problem | 2005-06-08 11:03:12 |
| Philip Coppens |
| | logfile | 2000-04-04 22:43:24 |
| Pierre Kennepohl |
| | lone pairs (LP) in QMMM? | 2002-07-25 15:10:59 |
| | manipulating TAPE41 files | 2000-04-30 00:17:55 |
| | SDF_ADF problem... | 2000-01-31 02:53:18 |
| | bug in Cerius2/ADF module? | 1999-07-07 00:31:14 |
| | restarting a frequency calculation? | 1999-07-01 23:09:24 |
| Pierre-Yves Morgantini |
| | 11th International Conference on the Applications of Density Functional Theory in Chemistry and Physics (DFT2005) | 2005-04-01 15:39:07 |
| | 11th International Conference on the Applications of Density Functional Theory in Chemistry and Physics (DFT2005) | 2004-10-13 14:10:35 |
| Pio Baettig |
| | Spin orbit calculation, SFO MO coefficients? | 2003-05-13 10:14:51 |
| Queen |
| | Enjoy the newest But without any results… Feel Pleasure from | 2006-10-24 00:14:18 |
| 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 |
| | Re: Double-group symmetry | 2003-12-04 19:25:30 |
| | Postdoctoral Fellowships | 2003-12-04 18:45:33 |
| rauzy cedrick |
| | RE : ASF program | 2002-09-25 16:28:47 |
| Rauzy Cédrick |
| | epsfit | 2003-05-19 14:57:47 |
| Reinaldo Pis Diez |
| | Current status of ADF2005 on Athlon64 machines | 2006-02-16 17:44:35 |
| | Gradients in QMMM job | 2004-05-10 12:09:31 |
| | Maximum memory exceeded problem | 2003-06-09 12:45:01 |
| | Handling ascii TAPE41 files --> Summary | 2002-05-16 21:16:01 |
| | Handling ascii TAPE41 files | 2002-05-10 19:14:45 |
| | Frequencies in ADF+COSMO -> Summary | 2001-07-10 21:22:13 |
| | Frequencies in ADF+COSMO | 2001-06-28 16:43:20 |
| | Problems with freq. calculations | 1999-02-17 13:18:13 |
| | Re: Linux & ADF | 1998-07-20 07:11:15 |
| Rhonda Torres |
| | viewing results of freq. calc | 2002-03-11 20:56:21 |
| 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 |
| Roar A. Olsen |
| | Re: difficulty in Pd cluster convergence | 2005-11-11 20:18:40 |
| | 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 |
| Rob Deeth |
| | ADF bug needs urgent fixing | 2002-08-03 12:17:43 |
| Rob Stranger |
| | Postdoctoral Position in Computational Chemistry | 2006-02-03 02:17:35 |
| Robert Deeth |
| | Re: Cu2+ and ADF | 2001-11-23 10:32:25 |
| Robert K. Szilagyi |
| | postdoc position available at MSU, Bozeman, MT | 2005-04-20 22:29:12 |
| Robert Stranger |
| | Postdoctoral Position in Computational Chemistry | 2001-12-14 04:37:52 |
| | PhD Scholarship | 2000-12-13 07:55:10 |
| | Postdoc position in computational chemistry | 2000-04-10 09:14:30 |
| | Postdoctoral Position in Computational Chemistry | 2000-03-06 04:40:21 |
| Rodion V. Belosludov |
| | PostDoc position | 2000-01-24 13:22:53 |
| | (no subject) | 2000-01-24 09:27:58 |
| | NBO analysis | 1999-12-17 06:18:45 |
| | Unrestricted calculations | 1999-11-09 06:12:27 |
| Rodion V.Belosloudov |
| | (no subject) | 1999-07-27 08:50:35 |
| | Help | 1999-07-08 10:55:20 |
| Roelant Harmsen |
| | PVM problems on a Origin2000 | 1999-04-16 08:29:00 |
| | Fout melding | 1999-02-16 18:23:40 |
| | subkey and subend | 1998-08-04 16:56:13 |
| | Symmetry of the orbitals | 1998-07-31 16:30:27 |
| | DENSF error | 1998-07-16 16:45:10 |
| S.I.Gorelsky |
| | AOMix-CDA: analysis of charge transfer and polarization | 2005-06-10 02:10:38 |
| | updated AOMix-CDA | 2005-02-01 18:20:35 |
| | SWizard update | 2004-03-25 20:23:07 |
| | Re: UV-Vis Spectra | 2004-01-21 03:11:39 |
| Sabri Messaoudi |
| | wrong order of occupied MO | 2002-05-27 11:04:15 |
| Sai-Cheong CHUNG |
| | TBMD | 1999-06-11 12:34:38 |
| Samia KAHLAL |
| | (no subject) | 2001-01-08 10:54:39 |
| Sanderson |
| | It’s possible because I always use Extrra-Time! | 2006-10-07 16:08:20 |
| SCM Digest Robot |
| | SCM Message Digest | 2006-10-19 07:00:01 |
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| Sebas |
| | Question about Basis Sets | 2003-08-18 05:40:10 |
| SEMPERBA_at_email.domain.hidden |
| | Chemical/Biological Modeling Position Available | 2001-12-20 14:48:21 |
| 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 |
| | Re: Isotopic shifts in shielding tensors | 2002-12-11 15:40:43 |
| | Meaning of "unrestricted" in spin-orbit calculations? | 2002-07-03 17:00:02 |
| | Re: Analytical second derivatives. | 2002-02-18 15:34:35 |
| | Re: Two questions on the NMR module | 2001-12-18 19:27:12 |
| | Re: atom calculations | 2001-12-13 17:29:44 |
| | Re: compiling ADF on linux | 2001-10-14 16:33:41 |
| | Re: compiling ADF on linux | 2001-10-15 15:02:16 |
| | Re: ADF with MPI on a Linux Cluster | 2001-03-15 17:23:22 |
| | Re: | 2000-09-28 17:16:15 |
| | Re: Parallel ADF | 2000-07-11 18:12:50 |
| | Re: Protonation energies | 2000-06-20 17:34:01 |
| Shentan Chen |
| | Restrict Open shell calculation. | 2006-01-07 22:54:00 |
| sidoumou mohamed |
| | Re: CRYSTAL | 2000-03-08 10:35:13 |
| | CRYSTAL | 2000-02-12 14:40:01 |
| Simone Tomasi |
| | Problems with SCF convergence in calculations with lanthanides | 2004-04-23 18:33:05 |
| Sindre Lillehaug |
| | coordinate dependent optimization? | 2002-02-18 21:26:47 |
| | Hessian in TAPE21 | 2001-10-29 14:57:47 |
| Stan van Gisbergen |
| | Re: difficulty in SCF convergence of freq calculation | 2006-02-20 10:05:37 |
| | Re: plotting band structure in adf-band | 2005-12-29 12:04:30 |
| | Bug fix release ADF2005.01b available for download | 2005-10-18 12:27:01 |
| | Re: Memory crash NMR/EPR | 2005-09-16 11:30:32 |
| | ADF version 2005 released - announcement from SCM | 2005-08-26 16:04:16 |
| | ADF version 2005 released - announcement from SCM | 2005-08-26 16:04:16 |
| | Re: Solutions with partially occupied orbitals | 2005-08-23 10:34:04 |
| | Re: Geometry optimization of ferrous-porphyrin system failed: WARNING: BAD FIT | 2005-08-23 10:24:11 |
| | ADF2005 workshop at ACS meeting and seminar in Philadelphia | 2005-08-22 10:09:56 |
| | ADF interface for AKIRA and SNF codes for frequency calculations | 2005-07-25 13:28:09 |
| | Re: On Calculating Hyperpolarizabilities | 2005-04-12 12:33:56 |
| | Re: "inconsistent merge of edges. HULL32" | 2005-02-10 10:03:26 |
| | 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 |
| | 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 |
| | Quantum Inorganic Chemistry Conference, April 2003, York, UK | 2002-12-17 17:41:46 |
| | ADF and Molekel | 2002-11-22 15:17:33 |
| | SCM advice: COSMO calculations on symmetric molecules | 2002-11-22 09:43:07 |
| | How to improve ADF performance on modern supercomputers | 2002-11-14 16:23:34 |
| | Re: Optimization in S_4 symmetry | 2002-11-08 15:16:00 |
| | Re: ADF optimization with multiple minima | 2002-11-06 19:15:30 |
| | Dangerous behavior of rm command on recent Linux distributions | 2002-09-13 10:19:45 |
| | Build your own diffuse basis and fit sets for ADF | 2002-09-09 19:02:01 |
| | Re: Fit Sets for diffuse basis sets | 2002-09-05 12:35:34 |
| | Bug in point charge treatment of ADF | 2002-08-27 13:18:08 |
| | Problematic Z-matrix geometry optimizations in ADF | 2002-08-23 15:56:44 |
| | ADF2002.02, ADFview and Windows version | 2002-07-12 13:20:13 |
| | ADF2002 for Mac OS X and Sun, ADF brochure available | 2002-05-10 14:49:40 |
| | ADF news from SCM | 2002-03-20 15:41:50 |
| | new release ADF2002 now available | 2002-03-08 16:14:42 |
| | Information from SCM for ADF users | 2001-12-13 20:07:18 |
| | Re: Response output + DISPER | 2001-04-11 15:08:59 |
| | Bert te Velde is leaving SCM | 2001-02-19 15:41:02 |
| | Re: ADF performance on a Pentium III PC | 2000-12-12 13:56:10 |
| | cio errors in ADF | 2000-09-28 17:25:46 |
| Stanislas Remy |
| | ADF-Band question | 2000-05-17 17:43:36 |
| | ADF-LIST | 1999-11-08 08:20:58 |
| | ADF-LIST | 1999-06-24 13:26:11 |
| | (no subject) | 1999-05-26 11:16:56 |
| | ADF-LIST | 1999-05-26 11:18:35 |
| Stefan Portmann |
| | NBX ERROR. HULL | 1999-02-25 09:39:58 |
| Stener Mauro |
| | density from spin-orbit | 2002-04-11 11:46:44 |
| Stuart Macgregor |
| | Postdoctoral Position | 2004-09-10 09:59:55 |
| | Project Studentship Available | 2002-04-30 12:43:45 |
| | ADF Error | 2000-11-10 01:21:42 |
| | Re: Freq visualisation? | 2000-11-10 01:13:41 |
| Susanna |
| | Delight in You don't need to spend huge money on luxury items - it all will be worthless without decent physical equipment. | 2006-10-23 14:09:47 |
| Sushilla Knottenbelt |
| | DFT-ESR marker error | 2001-03-27 15:45:15 |
| swart_at_email.domain.hidden |
| | Re: zero vector in R3ANGL | 2003-03-10 12:48:08 |
| SZ Knottenbelt |
| | QM-MM error in 2002.01 | 2002-03-20 12:59:36 |
| | SORXR errors | 2001-01-22 16:59:03 |
| Teresa Barriuso |
| | Problems with ADF2003.01 | 2003-06-23 10:49:30 |
| Theodoor de Jong |
| | (no subject) | 2003-08-11 16:34:25 |
| Thomas A. Spraggins |
| | RE: Does anybody use parallel adf on linux? | 2001-04-24 14:23:50 |
| | Race condition in MPI ADF? | 1999-02-27 18:58:22 |
| | ppcbr4.d | 1999-02-23 15:59:39 |
| | MPI Installation of ADF | 1998-11-04 19:06:48 |
| 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 |
| | STOP RECEIVED FROM... | 2002-10-10 00:08:33 |
| Timothy Lovell |
| | ADF Error? | 1999-04-19 04:34:15 |
| Tom Woo |
| | RE: ADF2K convergence | 2001-04-26 14:58:19 |
| | RE: Does anybody use parallel adf on linux? | 2001-04-25 15:09:24 |
| | Bond orders with ADF? | 2000-11-06 15:59:45 |
| 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 |
| | PDF in theoretical modeling of olefin polymerization catalysts | 2001-12-03 14:44:19 |
| | Post-doctoral positions | 2001-11-07 14:58:24 |
| Tomoo Nukada |
| | Posdoc, quantum chemistry, reaction mechanisums, Canada/Japan | 2000-03-01 05:52:25 |
| Tor Johansen |
| | ADF-binary + ADFROM = ? | 2002-02-28 07:44:02 |
| Tris Youngs |
| | ADF runs VERY slow on dual Athlon box. | 2003-01-10 15:34:21 |
| txyang |
| | QM/MM calculation of light actinides and lanthanides | 2002-11-08 05:54:53 |
| uddin_at_email.domain.hidden |
| | libpvm [xxxxx]: pvmbeatask() pvmd didn't validate itself | 2000-12-12 18:57:56 |
| Ulrich Senn |
| | pvm 3.3.11 + loadleveler on IBM/SP2 | 2000-12-06 09:05:37 |
| | adf-2000.02 + pvm 3.3.11 + loadleveler on IBM/SP2 | 2000-12-05 11:27:35 |
| Valentina VETERE |
| | fractional occupations and esr properties. | 2004-02-19 15:44:27 |
| | SORRY | 2001-09-20 10:49:07 |
| | (no subject) | 2001-09-20 10:14:13 |
| | hirshfield charges | 2000-12-13 11:14:20 |
| vetere_at_email.domain.hidden |
| | SO-wavefunction.. | 2004-06-22 18:06:10 |
| | lanthanium | 2004-02-25 16:18:45 |
| Vicenç Branchadell |
| | PhD studentship available | 2000-01-26 17:44:43 |
| VirusInformation |
| | Résumé Courriels Bloqués (VIRUS) | 2004-07-08 05:02:16 |
| Wadepohl |
| | error in frequencies run | 2004-04-05 16:48:03 |
| | ADF on AMD-Athlon hardware | 2003-11-07 10:15:08 |
| | heterogenous clusters | 2003-01-21 10:52:55 |
| | adf: speed w/linux | 2002-04-18 16:47:27 |
| | NICS | 2002-02-13 09:29:15 |
| | ESR | 2001-11-05 10:08:00 |
| | adf & molekel | 2001-10-16 10:15:16 |
| Wang Bingwu |
| | Single point calculation Error in ADF RUN | 2005-08-21 12:07:29 |
| | Geometry optimation problem | 2005-01-27 03:26:16 |
| | about NBO analysis | 2004-10-27 09:00:50 |
| 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 |
| | How to get the file for the input of NBO analysis | 2004-10-25 06:04:40 |
| | 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 |
| 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 |
| | overlap of SFO | 2002-09-30 02:30:14 |
| | densf | 2002-09-29 20:13:27 |
| | a question | 2002-09-20 02:18:50 |
| Wenge Han |
| | compiling ADF2.3 on linux? | 2004-03-16 00:45:08 |
| | COSMO | 2002-05-03 18:51:56 |
| | QM/MM hybrid potential | 2000-08-22 01:33:57 |
| | Level shift of ADF2.3 and ADF2000 | 2000-06-29 23:29:51 |
| William F. Schneider |
| | BAND examples | 1998-06-12 16:17:43 |
| William J Delfs |
| | Errors in Relativistic Calculation | 2002-05-07 16:34:59 |
| | RAMAN intensities from RESPONSE, cont. | 2002-04-22 08:29:26 |
| | RAMAN Intensitities from RESPONSE | 2002-04-21 23:59:19 |
| Work Wonders Staffing |
| | (job) Senior Drug Discovery Applications Scientist - New York | 2003-08-08 20:06:55 |
| Xavi |
| | BAD FIT | 2002-12-12 12:22:04 |
| xhwan |
| | Re: QM/MM error 2- anyone know? | 2001-03-21 01:49:15 |
| | (no subject) | 2000-10-31 08:41:31 |
| | (no subject) | 2000-10-11 03:51:26 |
| | (no subject) | 2000-07-07 07:29:17 |
| | for help | 2000-04-10 03:17:56 |
| | for Theory used in ADF | 2000-03-24 07:45:09 |
| Xia Liu |
| | CIO ERROR | 2005-07-04 23:42:56 |
| | Why TDDFT can calculate S1 excited state? | 2005-06-27 18:28:23 |
| xianghuai wang |
| | unrestricted fragment fatal? | 2001-08-15 18:15:35 |
| | Convergence and Integration | 2001-08-07 00:36:55 |
| xu gang |
| | thank you for reply | 2003-02-04 01:28:23 |
| Y. Huang |
| | Re: Errors runing ADF using MPI on a cluster | 2005-08-18 21:01:50 |
| | Re: Errors runing ADF using MPI on a cluster | 2005-08-17 17:42:16 |
| | Re: Errors runing ADF using MPI on a cluster | 2005-08-16 16:22:50 |
| | Errors runing ADF using MPI on a cluster | 2005-08-15 23:21:32 |
| 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 |
| YH KAN |
| | how to get the energy term from ADF outfile? | 2005-05-18 14:32:44 |
| 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 |
| | 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 |
| | (no subject) | 2002-11-09 21:58:48 |
| | (no subject) | 2002-11-03 04:21:02 |
| Yong Wang (ÍõÓÀ) |
| | How to visualize molecular orbitals (MO) with gopenmol. | 2005-12-23 08:02:02 |
| | How to spesify a B3LYP singular point energy calculation? | 2005-10-30 13:05:05 |
| | Solutions with partially occupied orbitals | 2005-08-23 02:42:36 |
| | Geometry optimization of ferrous-porphyrin system failed: WARNING: BAD FIT | 2005-08-23 01:27:26 |
| | how to customize my ADF run environment. | 2005-08-17 02:02:57 |
| | where could I get the wonderful ASF program? | 2005-08-08 12:12:50 |
| Yubo Fan |
| | Restart an incomplete optimization | 2003-07-01 03:54:01 |
| | adf geometry transformation | 2003-06-30 17:45:18 |
| 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 |
| ziegler_at_email.domain.hidden |
| | PDF Position | 2000-04-11 19:40:26 |
| | PDF positions available | 1999-07-07 16:56:03 |
| 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 |
| ÑîÐÂÕ÷ |
| | Hello! | 2001-05-23 03:15:59 |