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Never-seen Every man wants it DelightJeanne2006-10-24 00:16:40
Enjoy the newest But without any results… Feel Pleasure fromQueen2006-10-24 00:14:18
Buy this product now and all women will be yoursLatisha2006-10-23 21:27:02
Delight in You don't need to spend huge money on luxury items - it all will be worthless without decent physical equipment.Susanna2006-10-23 14:09:47
Feel Pleasure from Take your chance to make her adore you. Outrun her ex in terms of size and performance!Kate2006-10-23 14:07:27
re:[7] Fresh stuff Do you wish to become multi-orgasmic?Hull2006-10-23 11:41:46
Get the freshest Would you like to please your lovely partner completely?Muniz2006-10-23 09:06:38
Forget about it and take pleasure every night!Michaud2006-10-19 11:25:44
Market.com You won't lose with this oneMarket.com dealt2006-10-19 08:30:17
Financial.com Impossible growth today!Financial.com buick2006-10-19 09:31:12
SCM Message DigestSCM Digest Robot2006-10-19 07:00:01
Money.com Lightspeed growth, don't missAdriana arrhenius2006-10-18 09:46:12
Stock.com Growth alert that brings prof itDolores alkali2006-10-17 16:04:17
Market.com Attention, terrific growth!Gustavo bloom2006-10-17 15:59:55
SCM Message DigestSCM Digest Robot2006-10-17 07:00:01
cinchate2006-10-16 05:28:28
The success is guaranteed with this perfect tab!Hatch2006-10-15 11:53:23
It is fully guaranteed – it will help you to shoot more and moreCleveland2006-10-14 16:54:21
SCM Message DigestSCM Digest Robot2006-10-14 07:00:01
Buy this product now and all women will be yoursEliseo2006-10-14 05:27:59
Lots of pleasure waits for you right after you take this medicineAngeline2006-10-14 04:44:55
We will get you the results you needDonny2006-10-14 04:34:46
This stock is fertile ground for investors who want to be the first harvesters. There’s clear evidence of that.cartographer2006-10-13 14:06:32
Ride this sto ck rocket clusterabutting2006-10-12 14:52:34
SCM Message DigestSCM Digest Robot2006-10-10 07:00:01
It’s possible because I always use Extrra-Time!Sanderson2006-10-07 16:08:20
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SCM Forums will replace ADF-LISTOlivier Visser2006-03-01 17:29:34
Erratum to Erratum: Cosmo Disaster?Dave Sherman2006-03-01 14:57:03
Re: Erratum to Erratum: Cosmo Disaster?Marcel Swart2006-03-01 15:17:09
Erratum: Cosmo Disaster?Dave Sherman2006-03-01 14:45:55
COSMO disaster?Dave Sherman2006-03-01 11:25:25
PBE failed to calculate ScCO ?Alvin Chang2006-02-21 14:41:18
difficulty in SCF convergence of freq calculationAlvin Chang2006-02-18 14:21:43
Re: difficulty in SCF convergence of freq calculationJochen Autschbach2006-02-18 16:07:34
Re: difficulty in SCF convergence of freq calculationMarcel Swart2006-02-18 19:50:45
--> Re: difficulty in SCF convergence of freq calculationAlvin Chang2006-02-19 07:30:16
--> Re: difficulty in SCF convergence of freq calculationStan van Gisbergen2006-02-20 10:05:37
Current status of ADF2005 on Athlon64 machinesReinaldo Pis Diez2006-02-16 17:44:35
Re: Current status of ADF2005 on Athlon64 machinesJochen Autschbach2006-02-16 20:04:37
parallel job run on single processorGiacomo Saielli2006-02-13 11:10:30
Re: parallel job run on single processorAlexei Yakovlev2006-02-14 14:36:34
Postdoctoral Position in Computational ChemistryRob Stranger2006-02-03 02:17:35
PhD and postdoc positions available in AmsterdamLuuk Visscher2006-01-26 10:39:21
Restrict Open shell calculation.Shentan Chen2006-01-07 22:54:00
plotting band structure in adf-bandEugene Kadantsev2005-12-23 19:45:49
Re: plotting band structure in adf-bandStan van Gisbergen2005-12-29 12:04:30
How to visualize molecular orbitals (MO) with gopenmol.Yong Wang (ÍõÓÀ)2005-12-23 08:02:02
Re: How to visualize molecular orbitals (MO) with gopenmol.Alvin Chang2005-12-23 08:19:20
--> Re: How to visualize molecular orbitals (MO) with MOLEKELIlia Korobkov2005-12-23 16:17:25
--> Re: How to visualize molecular orbitals (MO) with MOLEKELNuno A. G. Bandeira2005-12-23 19:20:41
--> Re: How to visualize molecular orbitals (MO) with MOLEKELAlvin Chang2005-12-24 16:20:35
Thermal Enthalpiesanas.natsheh_at_email.domain.hidden2005-12-21 09:30:10
Re: Thermal EnthalpiesMarcel Swart2006-01-02 16:07:19
query about TDDFT with exotic potentialsNuno A. G. Bandeira2005-12-20 17:39:42
Re: query about TDDFT with exotic potentialsAlvin Chang2005-12-21 07:26:44
--> Re: query about TDDFT with exotic potentialsNuno A. G. Bandeira2005-12-21 15:05:11
--> Re: query about TDDFT with exotic potentialsMarcel Swart2005-12-21 15:30:32
--> Re: query about TDDFT with exotic potentialsNuno A. G. Bandeira2005-12-21 15:46:07
--> Re: query about TDDFT with exotic potentialsMarcel Swart2005-12-21 16:01:44
--> Re: query about TDDFT with exotic potentialsNuno A. G. Bandeira2005-12-21 16:25:22
--> Re: query about TDDFT with exotic potentialsAlvin Chang2005-12-23 07:52:49
--> Re: query about TDDFT with exotic potentialsAlvin Chang2005-12-23 07:37:51
--> Re: query about TDDFT with exotic potentialsMarcel Swart2005-12-23 12:07:53
--> Re: query about TDDFT with exotic potentialsNuno A. G. Bandeira2005-12-21 15:31:39
question about relativistic effectAlvin Chang2005-11-30 12:37:16
Re: question about relativistic effectErik van Lenthe2005-11-30 15:45:03
dipole moment calculationLefteris Danos2005-11-24 13:23:45
queue system in PcLefteris Danos2005-11-23 13:11:13
two question about fragment and corepotential respectivelyAlvin Chang2005-11-17 14:18:07
Hessian_CART and dummy atomsGustavo Mercier2005-11-13 15:43:58
difficulty in Pd cluster convergenceDylan Kershner2005-11-11 18:49:02
Re: difficulty in Pd cluster convergenceRoar A. Olsen2005-11-11 20:18:40
PBE in adf/band, multiplicity in adf/bandEugene Kadantsev2005-11-08 20:45:52
Re: PBE in adf/band, multiplicity in adf/bandMarcel Swart2005-11-09 11:07:13
--> Re: PBE in adf/band, multiplicity in adf/bandErik van Lenthe2005-11-09 11:36:06
Does ADF has LDA+U ?Alvin Chang2005-11-08 02:15:49
Re: Does ADF has LDA+U ?Erik van Lenthe2005-11-08 11:46:03
--> Re: Does ADF has LDA+U ?Alvin Chang2005-11-08 16:08:12
GENERAL INFORMATION ON LDA+U AND FULL THEORIESMANUEL PEREZ JIGATO2005-11-24 16:36:31
--> Re: GENERAL INFORMATION ON LDA+U AND FULL THEORIESAlvin Chang2005-11-26 04:37:59
how does the "keeporbitals=nkeep" work ?Alvin Chang2005-11-07 14:14:23
ADF output format - MO contributionsKris Harris2005-11-01 19:26:03
Re: ADF output format - MO contributionsErik van Lenthe2005-11-03 12:30:01
How to spesify a B3LYP singular point energy calculation?Yong Wang (ÍõÓÀ)2005-10-30 13:05:05
Re: How to spesify a B3LYP singular point energy calculation?Marcel Swart2005-10-30 20:48:30
ADF UV-visible for open-shell systemsmay abdelghani2005-10-29 12:43:23
Re: ADF UV-visible for open-shell systemsMichael Seth2005-10-30 20:26:56
adf-list@scm.comAlvaro Trueba2005-10-28 18:23:42
Re: adf-list@scm.comErik van Lenthe2005-10-31 09:54:47
tape41 formatmanueldoss_at_email.domain.hidden2005-10-28 10:44:22
Re: tape41 formatJochen Autschbach2005-10-29 00:29:27
about the scratch filesDai Zhenxiang2005-10-20 07:23:35
Bug fix release ADF2005.01b available for downloadStan van Gisbergen2005-10-18 12:27:01
problems with udmpkfmañanes2005-10-04 09:35:31
Re: problems with udmpkfAlexei Yakovlev2005-10-04 11:06:42
B3LYP inputHong Li2005-09-30 22:13:01
Re: B3LYP inputMarcel Swart2005-10-01 11:06:36
adfview and TAPE41 fileHong Li2005-09-29 22:28:48
Re: adfview and TAPE41 fileMarcel Swart2005-09-30 09:01:58
Re: Z-matrix error in IRC restartsMasroor Ahmad2005-09-27 15:47:40
Z-matrix error in IRC restartsMasroor Ahmad2005-09-27 14:46:04
post-doct positionCarles Bo2005-09-19 13:47:58
fragment calculation from xray coordinatesldoerrer2005-09-19 02:17:32
Re: fragment calculation from xray coordinatesMarcel Swart2005-09-19 09:24:04
Memory crash NMR/EPRHenning Heiberg-Andersen2005-09-16 11:26:10
Re: Memory crash NMR/EPRStan van Gisbergen2005-09-16 11:30:32
ADF version 2005 released - announcement from SCMStan van Gisbergen2005-08-26 16:04:16
ADF version 2005 released - announcement from SCMStan van Gisbergen2005-08-26 16:04:16
Non-aufbau SCF in geometry optimizationHenning Heiberg-Andersen2005-08-24 12:01:43
Solutions with partially occupied orbitalsYong Wang (ÍõÓÀ)2005-08-23 02:42:36
Re: Solutions with partially occupied orbitalsStan van Gisbergen2005-08-23 10:34:04
Geometry optimization of ferrous-porphyrin system failed: WARNING: BAD FITYong Wang (ÍõÓÀ)2005-08-23 01:27:26
Re: Geometry optimization of ferrous-porphyrin system failed: WARNING: BAD FITStan van Gisbergen2005-08-23 10:24:11
ADF2005 workshop at ACS meeting and seminar in PhiladelphiaStan van Gisbergen2005-08-22 10:09:56
Single point calculation Error in ADF RUNWang Bingwu2005-08-21 12:07:29
Re: Single point calculation Error in ADF RUNMarcel Swart2005-08-22 09:30:21
how to customize my ADF run environment.Yong Wang (ÍõÓÀ)2005-08-17 02:02:57
Re: how to customize my ADF run environment.Alexei Yakovlev2005-08-17 16:14:32
Errors runing ADF using MPI on a clusterY. Huang2005-08-15 23:21:32
Re: Errors runing ADF using MPI on a clusterAlexei Yakovlev2005-08-16 10:09:26
--> Re: Errors runing ADF using MPI on a clusterY. Huang2005-08-16 16:22:50
--> Re: Errors runing ADF using MPI on a clusterY. Huang2005-08-17 17:42:16
--> Re: Errors runing ADF using MPI on a clusterY. Huang2005-08-18 21:01:50
Geometry Optimisation and Single PointAdam Sykes2005-08-09 02:20:14
Re: Geometry Optimisation and Single PointMarcel Swart2005-08-09 10:06:55
Re: Geometry Optimisation and Single PointAlexei Yakovlev2005-08-09 10:21:57
where could I get the wonderful ASF program?Yong Wang (ÍõÓÀ)2005-08-08 12:12:50
RE: where could I get the wonderful ASF program?Alain Borel2005-08-08 13:05:16
ADF interface for AKIRA and SNF codes for frequency calculationsStan van Gisbergen2005-07-25 13:28:09
Postdoctoral Position in Winnipeg, MB, Canada (search reopened)H. Georg Schreckenbach2005-07-12 19:28:27
Re: hybrid and meta-gga calculationsNuno A. G. Bandeira2005-07-05 00:12:01
hybrid and meta-gga calculationsIftimie Radu Ion2005-07-04 23:57:35
CIO ERRORXia Liu2005-07-04 23:42:56
Why TDDFT can calculate S1 excited state?Xia Liu2005-06-27 18:28:23
Re: Why TDDFT can calculate S1 excited state?Marcel Swart2005-06-27 18:37:40
AOMix-CDA: analysis of charge transfer and polarizationS.I.Gorelsky2005-06-10 02:10:38
occupation problemPETIT-Laurence2005-06-08 11:03:12
Re: occupation problemDCC90002005-06-08 14:27:14
SAOP calculationsMaximiliano Segala2005-06-02 22:28:07
Re: SAOP calculationsMarcel Swart2005-06-20 09:27:21
--> Some trouble with restartEspen Tangen2005-06-27 10:45:27
hfexchangejohn mcgrady2005-06-01 21:35:51
Re: hfexchangeMarcel Swart2005-06-01 21:52:43
Using DENSFDCC90002005-05-29 21:29:46
Re: Using DENSFMarcel Swart2005-05-30 10:20:27
RE: A question about geometry optimization.Li, Jun2005-05-26 18:24:38
General ADF Question.Mathew M. Maye2005-05-24 22:17:22
Re: General ADF Question.Marcel Swart2005-05-25 09:15:40
--> A question about geometry optimization.DCC90002005-05-26 17:55:13
Followup on calculating (hyper-)polarizabilitiesMike Drummond2005-05-24 21:28:58
how to get the energy term from ADF outfile?YH KAN2005-05-18 14:32:44
Re: how to get the energy term from ADF outfile?Marcel Swart2005-05-18 14:46:44
(graphic) visualization of BAND simulationsmatteo.tusa_at_email.domain.hidden2005-05-10 17:28:58
(graphic) visualization of BAND datamatteo.tusa_at_email.domain.hidden2005-05-10 17:17:49
computing UV-spectraCoussens, Betty2005-05-02 12:04:45
Visualization of ADF outputsGrigoriy Zhurko2005-04-29 19:21:00
Post-doc AdvertHazel Cox2005-04-21 19:02:39
postdoc position available at MSU, Bozeman, MTRobert K. Szilagyi2005-04-20 22:29:12
On Calculating HyperpolarizabilitiesMike Drummond2005-04-11 20:35:54
Re: On Calculating HyperpolarizabilitiesStan van Gisbergen2005-04-12 12:33:56
Creating atoms with higher nuclear chargeEspen Tangen2005-04-12 17:19:22
How to get beta-spin the tape41-fileEspen Tangen2005-04-27 12:05:44
Re: Child node license problemIlia Korobkov2005-04-06 17:58:37
Child nodes license problem?Ilia Korobkov2005-04-05 17:25:30
11th International Conference on the Applications of Density Functional Theory in Chemistry and Physics (DFT2005)Pierre-Yves Morgantini2005-04-01 15:39:07
PhD studentshipjohn mcgrady2005-03-31 17:27:57
total bond energiesEls van Besien2005-03-18 15:26:48
Mac OS X ADF-GUI module with betaLindsay Roy2005-03-16 00:10:50
Mac OSX SAOP functional errorLindsay2005-03-04 04:31:33
adf pvm dual Xeon shm Linux boxGustavo Mercier2005-03-02 14:40:50
Re: adf pvm dual Xeon shm Linux boxMarcel Swart2005-03-02 16:37:32
spin-orbit ZORAH. Georg Schreckenbach2005-02-10 20:44:16
"inconsistent merge of edges. HULL32"Jean-Marie Mouesca2005-02-08 13:49:57
Re: "inconsistent merge of edges. HULL32"Masroor Ahmad2005-02-09 16:28:02
--> Re: "inconsistent merge of edges. HULL32"Stan van Gisbergen2005-02-10 10:03:26
--> Spin density plotsEspen Tangen2005-02-23 15:42:44
--> Re: "inconsistent merge of edges. HULL32"Marcel Swart2005-02-10 10:40:59
Geometry optimation problemWang Bingwu2005-01-27 03:26:16
Re: Geometry optimation problemMarcel Swart2005-01-27 17:00:56
Replacing hydrogen with an electronMichael C N Enever2005-01-14 20:46:34
New error, not seen beforeEspen Tangen2005-01-07 10:52:13
Re: New error, not seen beforeAlexei Yakovlev2005-01-07 15:10:56
Forcescar.cardenas2005-01-04 15:10:09
problems with use of SICOEPJose C. Conesa2004-12-30 13:49:16
Re: problems with use of SICOEPErik van Lenthe2005-01-07 14:28:13
SAOP and B88P86 orbital orderingIrina Novozhilova2004-12-27 23:13:48
Re: SAOP and B88P86 orbital orderingMarcel Swart2004-12-28 09:45:39
ChemcraftNuno A. G. Bandeira2004-12-27 18:31:56
Fock matrixdlichten_at_email.domain.hidden2004-12-18 07:18:51
COSMO optionsAlessandro Bagno2004-12-14 09:16:40
bad fit and optimizationYi LUO2004-12-03 07:19:54
NMR MO analysis problemHelene Dinsdale2004-11-19 13:45:52
Re: NMR MO analysis problemErik van Lenthe2004-11-22 15:09:28
scf convergenceEls van Besien2004-11-09 15:43:01
Re: scf convergenceJonas Haller2004-12-09 17:46:24
OrbitalplotNuno A. G. Bandeira2004-11-08 19:01:36
Fw: ADFrom£¡GuanWei2004-11-08 01:48:41
forces on atomsCarlos Cárdenas2004-11-11 13:22:44
--> How to get the coordinate file out of a calculationEspen Tangen2004-11-11 23:01:21
--> Re: How to get the coordinate file out of aOlivier Visser2004-11-12 17:17:02
The Coulomb potential shown by ADFviewHenning Heiberg-Andersen2004-11-02 15:37:05
spin density with densf?dlichten_at_email.domain.hidden2004-10-30 08:27:23
Re: spin density with densf?Stan van Gisbergen2004-10-30 18:28:01
--> MolekelEspen Tangen2004-11-04 16:20:39
--> Re: MolekelAlexei Yakovlev2004-11-04 17:22:51
--> Re: MolekelMarcel Swart2004-11-05 09:48:47
about NBO analysisWang Bingwu2004-10-27 09:00:50
what does these messages mean?Espen Tangen2004-12-08 11:04:31
NO TRANSFORMATION FOUNDEls van Besien2004-10-25 11:36:55
Re: NO TRANSFORMATION FOUNDMarcel Swart2004-10-25 13:31:09
How to get the file for the input of NBO analysiswangbw2004-10-25 06:04:40
Re: How to get the file for the input of NBO analysisStan van Gisbergen2004-10-25 08:30:14
Re: DIRECT algorithmwangguo2004-10-22 03:59:31
DIRECT algorithmwangguo2004-10-21 13:17:07
Postdoctoral Position in Winnipeg, CanadaH. Georg Schreckenbach2004-10-20 23:12:05
hyperpolarizabilities calculationsdwyuan_at_email.domain.hidden2004-10-17 04:54:57
"NO INDEPENDED BASIS PNTGRP" errorGrigory Shamov2004-10-15 22:00:48
Postdoct position at ICIQ, Tarragona, SpainCarles Bo2004-10-14 10:40:05
(no subject)Elena Shulakova2004-10-13 15:10:40
11th International Conference on the Applications of Density Functional Theory in Chemistry and Physics (DFT2005)Pierre-Yves Morgantini2004-10-13 14:10:35
third harmonic generationdwyuan_at_email.domain.hidden2004-10-13 02:45:04
Re: third harmonic generationStan van Gisbergen2004-10-13 08:38:38
--> Re: third harmonic generationLasse Jensen2004-10-13 18:27:39
RE: OpteronAlexei Yakovlev2004-10-03 16:24:10
Opteronwangguo2004-10-03 13:32:06
Volunteer needed for testing new, fast ADF executable on Opteron clusterStan van Gisbergen2004-09-29 17:57:08
Free trial for improved visualization modules in ADF-GUIStan van Gisbergen2004-09-23 15:54:49
Energy calculation with SAOPMaximiliano Segala2004-09-15 19:13:31
Too many points for DENSFHenning Heiberg-Andersen2004-09-14 16:24:43
Re: Too many points for DENSFStan van Gisbergen2004-09-16 13:24:54
Metagga list and total bonding energyJuan María García Lastra2004-09-08 19:40:22
Metagga list and total bonding energyJuan María García Lastra2004-09-08 19:33:35
Re: Metagga list and total bonding energyStan van Gisbergen2004-09-09 11:52:14
helpDingWang Yuan2004-08-17 04:39:08
Re: helpHenning Heiberg-Andersen2004-09-06 16:11:55
RE: ADF, point groups and large moleculesLi, Jun2004-09-03 19:59:47
RE: ADF, point groups and large moleculesHenning Heiberg-Andersen2004-09-06 16:21:48
RE: ADF, point groups and large moleculesLi, Jun2004-09-06 22:19:14
ADF, point groups and large moleculesHenning Heiberg-Andersen2004-09-03 19:47:44
Re: ADF, point groups and large moleculesMarcel Swart2004-09-03 21:49:03
--> Re: ADF, point groups and large moleculesHenning Heiberg-Andersen2004-09-14 09:04:54
Occupation numbersHenning Heiberg-Andersen2004-09-03 14:02:38
vacant chair Theoretical Chemistry GroningenRia Broer2004-09-01 11:55:29
QM/MM force fieldsHenning Heiberg-Andersen2004-08-30 16:09:50
The charge of excited stateyan qi2004-08-27 07:56:33
Alternates soln's to file size limitKris Harris2004-08-26 21:56:25
Re: Alternates soln's to file size limitStan van Gisbergen2004-08-27 08:36:14
numerical integrationPENKA FOWE Emmanuel2004-08-26 10:55:09
The charge of the excitated stateyan qi2004-08-23 02:44:38
vacant chair Theoretical Chemistry in GroningenRia Broer2004-08-11 15:30:59
ircYi LUO2004-08-09 13:37:51
ADF-List: Sign of hyperpolarizabilitiesLefteris Danos2004-08-06 18:27:00
Re: ADF-List: Sign of hyperpolarizabilitiesMarcel Swart2004-08-06 22:06:18
--> Re: ADF-List: Sign of hyperpolarizabilitiesLefteris Danos2004-08-09 11:21:46
Computational Chemistry Workshop in ChileRamiro Arratia2004-08-05 18:24:26
proper use of stoll option?Gustavo Mercier2004-07-23 02:32:17
Converged ProblemWei Haiyan2004-07-18 04:47:17
Résumé Courriels Bloqués (VIRUS)VirusInformation2004-07-08 05:02:16
Returned mail: see transcript for detailsMail Delivery Subsystem2004-07-07 10:34:29
optimization problem of compound with symmetry C3yan qi2004-07-07 09:37:10
Re: optimization problem of compound with symmetry C3Stan van Gisbergen2004-07-07 10:27:32
biradicalALBERT POATER TEIXIDOR2004-08-13 19:50:43
--> biradicalALBERT POATER TEIXIDOR2004-08-13 19:52:55
--> Re: biradicalCharles Edwin Webster2004-08-13 22:02:27
hiDingWang Yuan2004-07-12 14:17:35
Hyperfine coupling constantsYuming Sun2004-06-23 12:20:15
Second hyperpolarizablitiesDingWang Yuan2004-06-29 16:02:29
Re: Second hyperpolarizablitiesStan van Gisbergen2004-06-23 08:45:38
SO-wavefunction..vetere_at_email.domain.hidden2004-06-22 18:06:10
Re: SO-wavefunction..Erik van Lenthe2004-06-23 10:34:31
Reference for NQCC neededJosef W. Zwanziger2004-06-10 16:45:36
Re: Reference for NQCC neededErik van Lenthe2004-06-11 11:33:07
No print MetaGGA energy?Wei Haiyan2004-06-09 03:37:16
Re: No print MetaGGA energy?Stan van Gisbergen2004-06-09 09:04:09
--> Re: No print MetaGGA energy?Jochen Autschbach2004-06-09 20:58:42
Postdoctoral position in Computational ChemistryJochen Autschbach2004-06-07 17:12:03
logfile updateKirk Feindel2004-06-04 18:27:32
Problem with ADF2004Masroor Ahmad2004-06-08 15:13:33
--> Re: Problem with ADF2004Erik van Lenthe2004-06-08 17:32:40
ADF and fitting charges to MEPGustavo Mercier2004-06-03 03:13:20
Re: ADF and fitting charges to MEPMarcel Swart2004-06-17 15:39:43
Pipe brokenYuming Sun2004-05-31 01:59:53
Re: pipe brokenStan van Gisbergen2004-06-03 09:19:49
Fw: WORKSHOP IN CHILERamiro Arratia2004-05-28 23:58:42
ADF version 2004 released - announcement from SCMStan van Gisbergen2004-05-25 12:10:47
MM_calculations_with_ADFJordi Carbó2004-05-19 17:51:26
Re: MM_calculations_with_ADFMarcel Swart2004-05-19 18:10:45
How to compare the calculated A-tensors with experimentYuming Sun2004-05-17 02:02:14
Again Metagga and slaterdeterminantsJuan María García Lastra2004-05-12 19:40:57
Re: Again Metagga and slaterdeterminantsMarcel Swart2004-05-12 22:48:17
Metagga and SlaterdeterminantsPENKA FOWE Emmanuel2004-05-12 13:35:13
Metagga and slaterdeterminantsJuan María García Lastra2004-05-12 13:24:46
Re: Metagga and slaterdeterminantsMarcel Swart2004-05-12 15:40:47
Hyperpolarisability valuesLefteris Danos2004-05-11 16:38:59
Hyperpolarisability valuesLefteris Danos2004-05-11 16:38:59
Re: Hyperpolarisability valuesStan van Gisbergen2004-05-12 08:24:48
Possible trouble with ADF-BAND Lattice StatementJosef W. Zwanziger2004-05-10 16:26:06
Gradients in QMMM jobReinaldo Pis Diez2004-05-10 12:09:31
Re: Gradients in QMMM jobMarcel Swart2004-05-10 15:31:28
Mulliken labelsJason Sonnenberg2004-05-07 02:09:27
Fragment efficiencyJosef W. Zwanziger2004-04-29 14:08:55
Tb basis set-4f shell in coreLINDSAY!!!2004-04-26 18:29:12
Problems with SCF convergence in calculations with lanthanidesSimone Tomasi2004-04-23 18:33:05
Linear Transit vs Intrinsic Reaction CoordinateMichael Drummond2004-04-18 20:30:17
Re: Linear Transit vs Intrinsic Reaction CoordinateBen Herbert2004-04-18 23:09:53
zwitterionic moleculesIrina Novozhilova2004-04-16 21:32:26
Postdoctoral PositionStuart Macgregor2004-09-10 09:59:55
--> List of all MO´sEspen Tangen2004-09-13 17:00:05
--> Re: List of all MO´sMarcel Swart2004-09-13 20:56:29
double-group symmetry informationYinghua Shen2004-04-16 07:19:38
Re: double-group symmetry informationRamiro Arratia2004-04-16 14:43:22
zwitterionic moleculesIrina Novozhilova2004-04-15 21:51:44
how to get Ru(II) S=0.5 low spin state?Wei Haiyan2004-04-12 16:02:02
Re: how to get Ru(II) S=0.5 low spin state?Masroor Ahmad2004-04-13 16:41:49
error in frequencies runWadepohl2004-04-05 16:48:03
3-year Postdoc position in GroningenPaul L. de Boeij2004-03-29 10:44:37
(no subject)Mihail Atanasov2004-03-25 21:03:32
Re: Spin-Orbit coupling SFO analysisErik van Lenthe2004-03-26 10:02:24
SWizard updateS.I.Gorelsky2004-03-25 20:23:07
excitation energiesKarine Costuas2004-03-25 15:41:06
Scaled ZORA energy correctiongas5x_at_email.domain.hidden2004-03-22 17:38:00
Re: Scaled ZORA energy correctionErik van Lenthe2004-03-23 10:00:13
Scaled ZORA energy correctionGrigory Shamov2004-03-22 17:06:46
MAXMEMORYUSAGE KeywordBen Herbert2004-03-22 16:05:43
Re: MAXMEMORYUSAGE KeywordMarcel Swart2004-03-22 21:38:02
--> Re: MAXMEMORYUSAGE KeywordPeter Stol2004-03-23 10:29:19
Re: matrix outputbingwuwang2004-03-22 10:31:12
matrix outputbingwuwang2004-03-22 09:49:08
compiling ADF2.3 on linux?Wenge Han2004-03-16 00:45:08
Re: compiling ADF2.3 on linux?Jochen Autschbach2004-03-16 15:57:25
--> updated AOMix-CDAS.I.Gorelsky2005-02-01 18:20:35
ERROR 4. POLYHELaura Michelsen2004-03-15 10:21:57
Re: ERROR 4. POLYHEStan van Gisbergen2004-03-15 19:01:24
Optimization before Response calculationYuming Sun2004-03-12 03:57:00
Re: Optimization before Response calculationMarcel Swart2004-03-12 09:21:33
The result of TD-DFTyan qi2004-03-11 09:48:30
ErrorJason DAcchioli2004-03-10 21:15:59
MPICH: p4_error Could not gethostbynameJordi Carbo2004-03-09 11:27:53
(Hyper) Polarizabilitiesyan qi2004-03-07 04:39:24
Re: (Hyper) PolarizabilitiesStan van Gisbergen2004-03-08 09:42:22
DELETE previous mail from today, supposedly from swart@chem.vu.nlMarcel Swart2004-03-05 14:07:37
i want to get ASF programWei Haiyan2004-02-28 08:25:58
lanthaniumvetere_at_email.domain.hidden2004-02-25 16:18:45
Re: lanthaniumErik van Lenthe2004-03-02 10:52:42
Geometry optimization troublesJosef W. Zwanziger2004-02-24 20:31:31
fractional occupations and esr properties.Valentina VETERE2004-02-19 15:44:27
Re: fractional occupations and esr properties.Erik van Lenthe2004-02-20 10:38:22
--> line 132: 26840 Segmentation faultMaximiliano Segala2004-02-26 21:59:50
--> Re: line 132: 26840 Segmentation faultStan van Gisbergen2004-02-27 08:55:25
occupation in an unrestricted fragmenterika2004-02-17 12:02:15
ESRYuming Sun2004-02-16 07:22:37
Re: ESRMarcel Swart2004-02-16 08:39:52
File errorJason DAcchioli2004-02-14 04:31:59
Re: File errorMarcel Swart2004-02-16 08:43:31
ADF and networkMaximiliano Segala2004-02-06 23:31:55
Re: ADF and networkErik van Lenthe2004-02-09 18:17:30
SYMMETRY values?Josef W. Zwanziger2004-02-03 17:14:47
Re: SYMMETRY values?Stan van Gisbergen2004-02-03 17:48:39
Re: SYMMETRY values?Jochen Autschbach2004-02-03 18:41:00
geometry optimizationKarine Costuas2004-02-02 11:26:48
Re: geometry optimizationMarcel Swart2004-02-02 13:07:02
Re: geometry optimizationStan van Gisbergen2004-02-17 18:19:50
(job available)K. Anderson2004-01-22 22:14:19
Workshop in ChileRamiro Arratia2004-01-22 21:36:57
TiO2 k-pointsIordanova, Nedialka I (Nellie)2004-01-16 20:26:49
print ovlbasMasroor Ahmad2004-01-15 17:02:19
Graduate student positions in Winnipeg, MB, CanadaH. Georg Schreckenbach2004-01-14 22:36:36
missing kidxx (2)Masroor Ahmad2004-01-14 13:21:01
missing kidxxMasroor Ahmad2004-01-14 13:12:49
QTENS and ADF-BANDJosef W. Zwanziger2004-01-13 21:44:54
unexpected spin Mulliekn populationsWei Haiyan2004-01-12 07:27:21
g-tensor calculations in presence of external field?Alex Angerhofer2004-01-09 04:40:09
occupationsIrina Novozhilova2004-01-05 19:09:32
Re: occupationsIrina Novozhilova2004-01-05 20:15:53
[ About Ionization Eergy]Masroor Ahmad2004-01-04 14:30:14
How to calculate the reduction potential?Yuming Sun2004-01-04 12:35:20
About Ionization EergyMasroor Ahmad2004-01-04 14:29:06
question about spin-orbit coupling calculationWang Mingwei2003-12-31 11:12:47
relativistic effectYinghua Shen2003-12-19 04:21:20
Job opening at SCM for Scientific Software DeveloperStan van Gisbergen2003-12-18 17:36:37
Becke-Perdew vs. BP86Marcel Swart2003-12-18 16:21:38
Time-Dependent Density-Functional Theory: Prospects and ApplicationsFernando Nogueira2003-12-09 13:13:13
Digits for geometryYinghua Shen2003-12-10 01:59:36
Re: Digits for geometryMarcel Swart2003-12-10 09:03:13
--> option for STO in BANDMANUEL PEREZ JIGATO2003-12-12 13:56:47
Postdoctoral FellowshipsRamiro Arratia2003-12-04 18:45:33
Double-group symmetryMaximiliano Segala2003-12-04 18:22:28
Re: Double-group symmetryRamiro Arratia2003-12-04 19:25:30
--> Positive HOMO valuesMasroor Ahmad2003-12-05 11:21:44
--> How to correctly specify SAOP input?Masroor Ahmad2003-12-09 16:20:51
Calgary Ph.D. studentships in computational chemistryTom Ziegler2003-12-02 19:49:23
C2 symmetryIrina Novozhilova2003-12-02 23:10:25
No apparent progress in computationHenning Heiberg-Andersen2003-11-26 11:05:38
Block LengthJuan María García Lastra2003-11-24 20:42:55
Block LengthJuan María García Lastra2003-11-24 20:41:23
Re: Block LengthStan van Gisbergen2003-11-25 11:11:35
maxmemoryusageJardillier Nicolas2003-11-24 15:59:25
about memoryJardillier Nicolas2003-11-24 11:13:37
Re: about memoryStan van Gisbergen2003-11-25 12:29:22
big calculJardillier Nicolas2003-11-21 12:24:33
Re: big calculStan van Gisbergen2003-11-25 12:23:46
INCONSISTENCY ROTPLGYinghua Shen2003-11-19 06:47:03
Re: INCONSISTENCY ROTPLGStan van Gisbergen2003-11-19 09:02:30
QMMM frequenciesKarine Costuas2003-11-18 09:43:13
Re: QMMM frequenciesMarcel Swart2003-11-18 11:32:37
adfview errorsDingWang Yuan2003-11-14 04:38:04
Extra DFT term (g_xc) too large?Lefteris Danos2003-11-13 16:32:20
Re: Extra DFT term (g_xc) too large?Stan van Gisbergen2003-11-14 09:13:12
RV: Problems with SAOPJuan María García Lastra2003-11-13 15:51:05
RV: Problems with SAOPJuan María García Lastra2003-11-13 15:10:53
Unusual outputJason DAcchioli2003-11-11 22:47:21
Optimization proceduresC.A.Sams2003-11-10 12:40:27
ADF on AMD-Athlon hardwareWadepohl2003-11-07 10:15:08
is there anyone who can give me an input file for PDOS calculation?Bin Deng2003-11-06 05:58:33
processors, benchmarks: summaryH. Georg Schreckenbach2003-11-03 17:53:35
CIO_ERRORBin Deng2003-11-02 04:22:40
Re: CIO_ERRORStan van Gisbergen2003-11-03 10:34:17
processors benchmarks etc.H. Georg Schreckenbach2003-10-31 19:03:28
Re: processors benchmarks etc.Stan van Gisbergen2003-11-03 10:23:12
Re: processors benchmarks etc.Drew McCormack2003-10-31 22:39:29
CIO_ERRORchiara.maccato2003-10-20 11:02:41
Re: query on linear dependence of fit functionsMANUEL PEREZ JIGATO2003-10-28 09:15:09
--> Re: query on linear dependence of fit functionsRoar A. Olsen2003-10-28 12:06:57
segmentation faultMasroor Ahmad2003-10-23 23:27:23
Re: segmentation faultStan van Gisbergen2003-10-23 15:56:04
Memory errorEspen Tangen2003-10-22 14:10:16
Re: Memory errorMarcel Swart2003-10-22 15:45:37
TOO MANY VARIABLES. INPVARDucéré Jean-Marie2003-10-15 14:48:45
Re: TOO MANY VARIABLES. INPVARMarcel Swart2003-10-15 16:34:39
--> MO analysisHerr Sonnenberg2003-10-17 20:43:46
--> Re: MO analysisMarcel Swart2003-10-18 09:49:33
question about deta SCF methodbingwuwang2003-10-15 11:07:36
how to interchange two orbitalsbingwuwang2003-10-15 10:48:08
spin-orbitMohamed Zbiri2003-10-14 10:20:15
Irreducible representations in double-group symmetryMaximiliano Segala2003-10-14 15:25:05
problem with threads in parallel runMANUEL PEREZ JIGATO2003-10-14 09:43:36
Mayer's bond orderIrina Novozhilova2003-10-08 19:00:01
A question about Mayer's bond indexwangbw2003-10-08 16:18:48
Re: A question about Mayer's bond indexNuno A. G. Bandeira2003-10-08 17:36:53
--> Re: A question about Mayer's bond indexNuno A. G. Bandeira2003-10-09 17:33:49
Re: A question about Mayer's bond indexStan van Gisbergen2003-10-09 10:41:00
--> Re: A question about Mayer's bond indexNuno A. G. Bandeira2003-10-09 17:22:14
print SmatIrina Novozhilova2003-10-06 22:42:05
A qustion about possible NBO analysis in ADFwangbw2003-10-06 15:33:53
Re: A qustion about possible NBO analysis in ADFStan van Gisbergen2003-10-06 17:04:22
Question about B3LYPbingwuwang2003-10-06 09:12:13
Re: Question about B3LYPStan van Gisbergen2003-10-06 11:50:26
NBO within ADFLuigi Cavallo2003-09-19 18:30:16
Re: NBO within ADFStan van Gisbergen2003-09-22 17:48:05
--> Re: Re: NBO within ADFNuno A. G. Bandeira2003-09-22 20:06:51
--> Re: Re: NBO within ADFStan van Gisbergen2003-09-23 12:57:56
"SPHERE TOO LARGE"Henning Heiberg-Andersen2003-09-19 10:46:10
how input k-point in BANDcslin2003-09-06 05:40:49
DIIS in Geometry OptimizationMasroor Ahmad2003-09-08 13:06:56
--> Re: DIIS in Geometry OptimizationDrew McCormack2003-09-08 14:16:43
--> Re: DIIS in Geometry OptimizationMarcel Swart2003-09-08 14:22:48
--> About Optim. step reportMasroor Ahmad2003-09-18 09:59:32
--> Re: About Optim. step reportDrew McCormack2003-09-18 11:57:17
ask for questions¹ØÍþ2003-09-02 15:19:49
Conversion from CML formatIchiro Nagano2003-08-25 05:16:35
Re: Conversion from CML formatHenry Chermette2003-08-25 08:38:04
Visualization for ADF-BANDLindsay Roy2003-08-25 19:56:56
--> Re: Visualization for ADF-BANDJan-Willem Handgraaf2003-08-27 09:59:08
Internal list of elementsEspen Tangen2003-08-27 15:43:03
BAND-tddft for 2-dimensional slabs (surfaces)MANUEL PEREZ JIGATO2003-08-20 08:36:56
ADF problemYinghua Shen2003-08-19 19:51:41
Theoretical studies of Ziegler-Natta catalysts in CalgaryTom Ziegler2003-08-19 16:56:32
UV-Vis SpectraPatrick Crewdson2003-08-19 16:47:55
Re: UV-Vis SpectraStan van Gisbergen2003-08-19 17:37:41
--> Re: UV-Vis SpectraS.I.Gorelsky2004-01-21 03:11:39
Question about Basis SetsSebas2003-08-18 05:40:10
Re: Question about Basis SetsStan van Gisbergen2003-08-18 09:00:58
Re: Question about Basis SetsMarcel Swart2003-08-18 09:10:40
Postdoctoral Position in Winnipeg, Manitoba, CanadaH. Georg Schreckenbach2003-08-13 18:36:31
optmize the excited state structurecslin2003-08-13 14:06:43
Re: optmize the excited state structureMichael Atanasov2003-08-14 09:44:28
TDDFT with BandDr Adam Bridgeman2003-08-12 23:51:37
RE: Question about TDDFTLi, Jun2003-08-12 19:49:48
Re: Question about TDDFTCharles Edwin Webster2003-08-12 20:05:12
RE: Question about TDDFTkiran boggavarapu2003-08-12 20:33:40
(no subject)Mariela Finetti2003-08-12 18:37:51
Question about TDDFTYinghua Shen2003-08-12 05:26:33
(no subject)Theodoor de Jong2003-08-11 16:34:25
Re: which is the closest XC functional to BLYP in Gaussian98Marcel Swart2003-08-12 17:25:52
(job) Senior Drug Discovery Applications Scientist - New YorkWork Wonders Staffing2003-08-08 20:06:55
Gradient is not reproducedMasroor Ahmad2003-08-07 12:03:08
Organic anions and diffuse functionsJason DAcchioli2003-08-07 00:58:30
COSMO and FRAGMENTS APPROACHEls van Besien2003-07-25 10:08:29
Orbital localizationNuno A. G. Bandeira2003-07-23 05:03:49
Re: Orbital localizationJochen Autschbach2003-07-29 15:26:19
BLYP functional in ADFIrina Novozhilova2003-07-15 18:49:22
FRAGMENTS APPROACHEls van Besien2003-07-15 11:08:04
RE: occupationLi, Jun2003-07-11 03:15:09
Re: occupationNuno A. G. Bandeira2003-07-11 04:57:10
RE: kfopvr: Attempt to open unknown variable :ALBERT POATER TEIXIDOR2003-07-09 14:16:59
occupationdwyuan_at_email.domain.hidden2003-07-09 07:16:09
Re: occupationLuo Yi2003-07-09 08:33:42
RE: HOMO-LUMO gapLi, Jun2003-07-03 18:11:49
HOMO-LUMO gapdwyuan_at_email.domain.hidden2003-07-03 04:42:18
HOMO-LUMO gapdwyuan_at_email.domain.hidden2003-07-03 10:47:23
Hessian UpdateMasroor Ahmad2003-07-02 12:44:42
FOURTH POINT NOT FOUNDEls van Besien2003-07-02 09:46:51
kfopvr: Attempt to open unknown variable : qscal_AAndrey V. Tutukin2003-07-01 18:13:06
Re: Ovlbas keyStan van Gisbergen2003-07-01 08:49:32
Restart an incomplete optimizationYubo Fan2003-07-01 03:54:01
Re: Restart an incomplete optimizationLuo Yi2003-07-01 04:51:11
RE: adf geometry transformationLi, Jun2003-06-30 20:07:21
archive publicOlivier Visser2003-06-30 17:51:17
adf geometry transformationYubo Fan2003-06-30 17:45:18
Re: adf geometry transformationOlivier Visser2003-06-30 18:04:49
--> Re: adf geometry transformationNuno A. G. Bandeira2003-06-30 20:04:27
Ovlbas keyNuno A. G. Bandeira2003-06-30 17:28:26
MAPPING FAILED - errorEls van Besien2003-06-30 16:31:38
basis set errorHerr Sonnenberg2003-06-27 19:43:16
Problems with ADF2003.01Teresa Barriuso2003-06-23 10:49:30
Re: Problems with ADF2003.01Drew McCormack2003-06-23 11:42:26
--> Re: Problems with ADF2003.01Stan van Gisbergen2003-06-23 11:42:35
Change to the ADF-LIST archive: public and searchable!Olivier Visser2003-06-20 15:49:51
Re: k-points of full BZPaul L. de Boeij2003-06-11 17:10:58
Full set of K points in bandSerguei Patchkovskii2003-06-10 21:44:08
QZ4P basis for BANDMANUEL PEREZ JIGATO2003-06-10 18:27:04
a different bug in BAND response calculations (tcdft)MANUEL PEREZ JIGATO2003-06-11 16:38:19
--> Ghost atoms for vacancies in solidsMANUEL PEREZ JIGATO2003-06-13 20:09:50
--> warning messageMANUEL PEREZ JIGATO2003-06-13 21:30:34
--> information from RESPONSE part in BANDMANUEL PEREZ JIGATO2003-06-16 15:29:42
--> hexagonal cells- BANDMANUEL PEREZ JIGATO2003-06-17 12:33:40
Archive OnlineOlivier Visser2003-06-10 17:58:43
Re: Archive OnlineJason DAcchioli2003-06-10 19:43:10
TD_CDFT in BAND/ADFPaul L. de Boeij2003-06-10 14:45:31
Maximum memory exceeded problemReinaldo Pis Diez2003-06-09 12:45:01
OCCUPATIONS data blockAnas Natsheh2003-06-08 23:09:12
slow calculationsAlessandro Bagno2003-06-06 12:13:44
warning message running BANDMANUEL PEREZ JIGATO2003-06-05 17:09:59
Re: warning message running BANDRoar A. Olsen2003-06-05 19:38:34
--> Re: warning message running BANDMANUEL PEREZ JIGATO2003-06-06 17:28:06
--> comment on accuracy parameter in BAND input fileMANUEL PEREZ JIGATO2003-06-06 18:43:21
--> Re: warning message running BANDRoar A. Olsen2003-06-06 19:04:42
--> Re: warning message running BANDMANUEL PEREZ JIGATO2003-06-09 10:07:47
--> Re: warning message running BANDOlivier Visser2003-06-10 14:10:57
file-space estimate for BAND at runtimeMANUEL PEREZ JIGATO2003-06-03 16:43:02
Wanted: Troublesome geometry optimizationsDrew McCormack2003-06-03 15:41:15
BSSE and relativistic optionsangelo vargas2003-06-03 15:34:37
Athlon XP or P4?Alex Angerhofer2003-06-03 15:15:45
Re: Athlon XP or P4?Drew McCormack2003-06-03 15:36:14
--> Re: Athlon XP or P4?Stan van Gisbergen2003-06-03 17:25:06
BSSE and relativistic optionsangelo vargas2003-06-03 10:37:09
Re: BSSE and relativistic optionsJochen Autschbach2003-06-12 20:28:15
--> Re: BSSE and relativistic optionsangelo vargas2003-06-13 14:22:12
restart of TDDFT with BAND (not ADF)MANUEL PEREZ JIGATO2003-05-30 07:54:47
TDDFT checkupsMANUEL PEREZ JIGATO2003-05-30 07:59:54
mass email asking for help, if not interested, please delete itYinghua Shen2003-05-29 20:55:27
OCCUPATIONS keywordJason DAcchioli2003-05-27 00:31:24
Re: file format convertingMarcel Swart2003-05-23 17:38:37
problems with epr of large systemsAlex Angerhofer2003-05-22 22:57:44
Re: problems with epr of large systemsMarcel Swart2003-05-23 12:53:27
Re: problems with epr of large systemsSerguei Patchkovskii2003-05-23 13:09:28
--> Re: problems with epr of large systemsAlex Angerhofer2003-05-23 14:05:46
Re: steep 1s basis setsErik van Lenthe2003-05-23 10:21:49
steep 1s basis setsKris Harris2003-05-22 20:48:52
(no subject)C.A.Sams2003-05-21 10:31:44
external potentialkatrin spiegel2003-05-21 09:51:32
Re: external potentialSerguei Patchkovskii2003-05-21 15:44:50
epsfitRauzy Cédrick2003-05-19 14:57:47
Spin orbit calculation, SFO MO coefficients?Pio Baettig2003-05-13 10:14:51
Re: Spin orbit calculation, SFO MO coefficients?Marcel Swart2003-05-13 10:15:06
--> Re: Spin orbit calculation, SFO MO coefficients?Erik van Lenthe2003-05-14 13:35:04
--> Re: Spin orbit calculation, SFO MO coefficients?Nuno A. G. Bandeira2003-05-14 20:11:39
--> Re: Spin orbit calculation, SFO MO coefficients?Jochen Autschbach2003-05-15 08:34:08
error in PolyheEspen Tangen2003-05-11 12:12:58
Re: error in PolyheMarcel Swart2003-05-12 16:30:40
ADF failure in a spin-orbit calc.Alessandro Bagno2003-05-05 15:47:01
about oscillator strength of singlet to triplet by TDDFTwang xiaojing2003-05-04 10:00:11
How to caculate frequencies in BAND?zmx\(fjirsm\)2003-04-29 04:56:01
Total charge densitydwyuan_at_email.domain.hidden2003-04-19 10:45:35
ADF ProblemPatrick Crewdson2003-04-11 19:59:39
chi and epsilon in BAND TDDFTSerguei Patchkovskii2003-04-09 01:08:06
Re: ESR A-tensor benchmarking?Erik van Lenthe2003-04-09 09:49:58
Re: ESR A-tensor benchmarking?Jochen Autschbach2003-04-09 12:27:38
electrostatic potential for excited states ?Lamine Madjet2003-04-08 15:01:28
ESR A-tensor benchmarking?Jason DAcchioli2003-04-05 20:42:14
Coordinates in Restrt fileMasroor, Ahmad Bangesh2003-04-03 17:01:45
Date: Wed, 26 Mar 2003 14:10:07 +0100Masroor, Ahmad Bangesh2003-03-26 14:08:58
Segmentation faultMasroor, Ahmad Bangesh2003-03-24 15:34:52
Re: ADF 2003 Windows + CygwinErik van Lenthe2003-03-24 14:16:54
ADF 2003Nuno A. G. Bandeira2003-03-23 15:13:53
scaling of BANDHans Vansweevelt2003-03-20 10:57:33
rdt21Karine Costuas2003-03-19 11:50:05
segmentation fault on linuxHans Vansweevelt2003-03-18 14:26:25
Re: segmentation fault on linuxmihail atanasov2003-03-18 16:10:31
parallel rundwyuan_at_email.domain.hidden2003-03-17 15:39:45
requirements for BANDHans Vansweevelt2003-03-14 13:22:52
Re: Excitation energiesStan van Gisbergen2003-03-14 08:24:21
structure formate convertorAnas Natsheh2003-03-10 20:41:47
Re: structure formate convertorangelo vargas2003-03-19 12:35:10
Excitation energies for large molecules ?Lamine Madjet2003-03-06 12:01:15
Job announcementPaul L. de Boeij2003-03-04 17:15:56
zero vector in R3ANGLMasroor, Ahmad Bangesh2003-03-10 12:16:45
Re: zero vector in R3ANGLswart_at_email.domain.hidden2003-03-10 12:48:08
Excitation energiesMichael Patzschke2003-03-13 18:52:42
Unknown Error messageHerr Sonnenberg2003-03-07 17:39:25
Fixing atoms in cartesian and internal spaceTimm Essigke2003-02-26 17:08:18
Fixing atoms in cartesian and internal spaceTimm Essigke2003-02-26 16:41:43
Re: Fixing atoms in cartesian and internal spaceTimm Essigke2003-02-26 17:22:17
--> Re: Re: Fixing atoms in cartesian and internal spaceSerguei Patchkovskii2003-02-26 17:47:12
--> Re: Re: Fixing atoms in cartesian and internal spaceTimm Essigke2003-02-26 18:49:08
Re: Fixing atoms in cartesian and internal spaceMichael Seth2003-02-26 21:16:21
PostDoctoral PositionMarie-Liesse DOUBLET2003-02-18 10:13:37
nmr calculationsAlessandro Bagno2003-02-21 11:12:22
List of all MOsMaximiliano Segala2003-02-18 23:51:29
Vacancies for two Ph.D. students f/m at VU, AmsterdamMatthias Bickelhaupt2003-02-18 17:21:03
Fwd: PDF position in TD-DFT at CalgaryTom Ziegler2003-02-09 19:54:02
Natural Bond Orbital analysisNuno A. G. Bandeira2003-02-05 19:39:34
EU postdoc fellowship with SCM and Baerends Theoretical Chemistry groupStan van Gisbergen2003-02-05 18:02:01
ADF basis-setMichael Patzschke2003-02-05 10:07:06
Re: ADF basis-setMarcel Swart2003-02-05 11:00:25
--> Re: ADF basis-setErik van Lenthe2003-02-05 12:09:48
--> Re: ADF basis-setSerguei Patchkovskii2003-02-05 16:04:23
thank you for replyxu gang2003-02-04 01:28:23
Re: Time-Dependent DFT NomenclatureStan van Gisbergen2003-02-04 09:52:37
Time-Dependent DFT NomenclatureMichael Drummond2003-02-04 02:04:20
Phenyl rings in PPhxR3-x complexesThomas Gilbert2003-01-29 22:38:00
Re: Questions about comparing excited state energiesSerguei Patchkovskii2003-01-24 01:07:44
Questions about comparing excited state energiesMichael Drummond2003-01-24 00:49:55
heterogenous clustersWadepohl2003-01-21 10:52:55
Memory troubleEspen Tangen2003-01-17 12:54:28
What limited ADF one job/one time?zmx(fjirsm)2003-01-17 09:35:13
Re: What limited ADF one job/one time?Olivier Visser2003-01-20 12:38:59
--> Re: What limited ADF one job/one time?Fred Youhanaie2003-01-20 14:02:23
Re: What limited ADF one job/one time?Marcel Swart2003-01-17 10:11:20
question about lam/mpi and adfzmx(fjirsm)2003-01-16 09:12:06
RE: ADF runs VERY slow on dual Athlon box.Li, Jun2003-01-10 18:20:17
ADF runs VERY slow on dual Athlon box.Tris Youngs2003-01-10 15:34:21
Re: ADF runs VERY slow on dual Athlon box.Marcel Swart2003-01-10 20:15:41
line 209: 5551 Broken pipechiara2002-12-20 16:44:21
Quantum Inorganic Chemistry Conference, April 2003, York, UKStan van Gisbergen2002-12-17 17:41:46
Re: BAD FITErik van Lenthe2002-12-17 16:30:11
BAD FITXavi2002-12-12 12:22:04
Re: BAD FITErik van Lenthe2002-12-17 12:42:55
(no subject)owner-adf-list_at_email.domain.hidden2002-12-11 15:13:30
Re: Isotopic shifts in shielding tensorsSerguei Patchkovskii2002-12-11 15:40:43
deuterium shieldingsH. Georg Schreckenbach2002-12-11 19:06:17
intrapolation errorKatrin Spiegel2002-12-03 17:41:54
Re: intrapolation errorMarcel Swart2002-12-03 20:52:07
ADF List:Block Size too smallGrant Anderson2002-11-29 12:35:19
Re: ADF List:Block Size too smallMarcel Swart2002-11-29 12:43:24
Computational/theoretical chemistry PostDoc or Ph.D. student positions availableJochen Autschbach2002-11-27 13:21:39
ADF and MolekelStan van Gisbergen2002-11-22 15:17:33
MolekelNuno A. G. Bandeira2002-11-22 13:31:41
SCM advice: COSMO calculations on symmetric moleculesStan van Gisbergen2002-11-22 09:43:07
Fwd: BOUNCE adf-list@scm.com: Non-member submission from [Jochen Autschbach <jochen@chemie.uni-erlangen.de>]Olivier Visser2002-11-21 15:14:43
internal failure STEINKristian Olsen2002-11-19 16:18:35
How to improve ADF performance on modern supercomputersStan van Gisbergen2002-11-14 16:23:34
(no subject)Yinghua Shen2002-11-09 21:58:48
Re: To: adf-list@scm.comMarcel Swart2002-11-11 10:52:41
Re: Optimization in S_4 symmetryStan van Gisbergen2002-11-08 15:16:00
QM/MM calculation of light actinides and lanthanidestxyang2002-11-08 05:54:53
Re: QM/MM calculation of light actinides and lanthanidesMarcel Swart2002-11-08 11:41:34
S_4 symmetryAndrey V. Tutukin2002-11-06 23:54:00
Re: ADF optimization with multiple minimaStan van Gisbergen2002-11-06 19:15:30
(no subject)Dora Sousa2002-11-04 18:26:07
(no subject)Yinghua Shen2002-11-03 04:21:02
problemNathalie Auger2002-10-28 14:14:45
modifystartpotential helpIrina Novozhilova2002-10-25 21:05:26
questionNathalie Auger2002-10-28 10:17:13
Post-Doc position in KyotoIsao TANAKA2002-10-10 14:24:35
STOP RECEIVED FROM...Timm Essigke2002-10-10 00:08:33
postdoc position availablemike drew2002-10-09 19:52:11
Need some help with ADFEspen Tangen2002-10-08 14:41:12
Total Energy & PotentialsMichael Patzschke2002-09-30 23:18:27
overlap of SFOWei Haiyan2002-09-30 02:30:14
densfWei Haiyan2002-09-29 20:13:27
ASF programGlen Akibo-Betts2002-09-25 16:10:46
RE : ASF programrauzy cedrick2002-09-25 16:28:47
Multiplet calculations !lotfi Belkhiri2002-09-24 11:00:34
error in TDDFTkiran boggavarapu2002-09-24 02:06:13
(no subject)Michael Atanasov2002-09-20 18:23:10
a questionWei Haiyan2002-09-20 02:18:50
about MULLIKEN analysis in BNADKe, X.2002-09-13 13:15:51
Dangerous behavior of rm command on recent Linux distributionsStan van Gisbergen2002-09-13 10:19:45
Re: relativistic multiplet statesErik van Lenthe2002-09-11 17:34:14
relativistic multiplet statesGlen Akibo-Betts2002-09-10 13:37:09
Build your own diffuse basis and fit sets for ADFStan van Gisbergen2002-09-09 19:02:01
More on diffuse basis setsAlessandro Bagno2002-09-06 09:06:10
Re: Fit Sets for diffuse basis setsStan van Gisbergen2002-09-05 12:35:34
Fit setsCatharine Esterhuysen2002-09-05 10:33:47
Bug in point charge treatment of ADFStan van Gisbergen2002-08-27 13:18:08
Problematic Z-matrix geometry optimizations in ADFStan van Gisbergen2002-08-23 15:56:44
poin chargeLuo Yi2002-08-12 09:32:17
Re: poin chargeKirk Feindel2002-08-13 17:54:48
NMR shift calculationFran Stephens2002-08-06 17:44:35
Beta release of PDB2ADFMarcel Swart2002-08-05 15:36:52
ADF bug needs urgent fixingRob Deeth2002-08-03 12:17:43
Re: ADF bug needs urgent fixingMarcel Swart2002-08-03 19:20:34
wrong nr removedIrina Novozhilova2002-08-03 00:00:11
Fractional Occupationkiran boggavarapu2002-08-01 19:46:54
Re: ZORA basis sets for n-rel calculations?Erik van Lenthe2002-07-31 13:24:44
Re: Meaning of "unrestricted" in spin-orbit calculations?Erik van Lenthe2002-07-31 13:02:58
END FOUND WITHOUT PRECEDING BLOCK KEYangelo vargas2002-07-26 14:23:18
Re: END FOUND WITHOUT PRECEDING BLOCK KEYMarcel Swart2002-07-26 15:09:01
lone pairs (LP) in QMMM?Pierre Kennepohl2002-07-25 15:10:59
Re: lone pairs (LP) in QMMM?Marcel Swart2002-07-26 13:11:04
adf-list archive?M.G. Malott2002-07-23 19:25:10
RE: ADFcompil/PGF90ALBERT POATER TEIXIDOR2002-07-19 11:12:29
Re: ADFcompil/PGF90Marcel Swart2002-07-23 13:18:29
QMMM problemALBERT POATER TEIXIDOR2002-07-19 11:43:57
Re: QMMM problemMarcel Swart2002-07-23 13:15:55
ZORA basis sets for n-rel calculations?H. Georg Schreckenbach2002-07-17 21:13:37
Help on an ADF errorAntonio Aramburu2002-07-13 11:26:45
ADF2002.02, ADFview and Windows versionStan van Gisbergen2002-07-12 13:20:13
vertical ionization potentials for open-shellkiran boggavarapu2002-07-09 19:00:28
ADFcompil/PGF90Henry Chermette2002-07-09 18:04:32
adfrom on os xArjun Mendiratta2002-07-08 21:15:16
Meaning of "unrestricted" in spin-orbit calculations?Serguei Patchkovskii2002-07-03 17:00:02
Transition Dipole Moments!kiran boggavarapu2002-06-18 23:54:46
Re: g tensor, bad eta integralsErik van Lenthe2002-06-12 15:51:51
g tensor, bad eta integralsGunnar Jeschke2002-06-10 14:50:00
Cr ZORA(V) and ADF 2000.02Kirk Feindel2002-06-11 00:13:39
Computational Chemistry position, University of Girona, SpainMiquel Duran i Portas2002-06-06 22:03:58
wrong order of occupied MOSabri Messaoudi2002-05-27 11:04:15
Re: esrDucéré Jean-Marie2002-05-24 11:43:17
(pas d'objet)Ducéré Jean-Marie2002-05-24 10:32:05
excited state optmizationkiran boggavarapu2002-05-23 21:29:09
(no subject)kiran boggavarapu2002-05-23 21:26:55
Grad student and postdoc positions, Montreal QCH. Georg Schreckenbach2002-05-23 20:50:41
esrDucéré Jean-Marie2002-05-23 10:29:15
timer error from the EXCITATION modulePascal Boulet2002-05-17 16:23:58
Handling ascii TAPE41 files --> SummaryReinaldo Pis Diez2002-05-16 21:16:01
Re: (ZORA) basis sets in ADFErik van Lenthe2002-05-17 11:32:52
(ZORA) basis sets in ADFH. Georg Schreckenbach2002-05-16 16:55:19
help with fragmentsGlen Akibo-Betts2002-04-30 16:54:58
Handling ascii TAPE41 filesReinaldo Pis Diez2002-05-10 19:14:45
gatenqDucéré Jean-Marie2002-05-13 16:05:16
ADF2002 for Mac OS X and Sun, ADF brochure availableStan van Gisbergen2002-05-10 14:49:40
RE: Errors in Relativistic CalculationLi, Jun2002-05-07 19:07:56
Errors in Relativistic CalculationWilliam J Delfs 2002-05-07 16:34:59
COSMOWenge Han2002-05-03 18:51:56
Project Studentship AvailableStuart Macgregor2002-04-30 12:43:45
occupation in error: sopt1David Bryce2002-04-29 18:10:06
Re: occupation in error: sopt1Jochen Autschbach2002-04-29 20:29:15
Re: ADF UtilitiesAndrey V. Tutukin2002-04-25 20:11:22
ADF UtilitiesAndrey V. Tutukin2002-04-23 20:19:07
RAMAN intensities from RESPONSE, cont.William J Delfs 2002-04-22 08:29:26
RAMAN Intensitities from RESPONSEWilliam J Delfs 2002-04-21 23:59:19
Postdoct positionJosep Maria Poblet2002-04-18 18:26:07
adf: speed w/linuxWadepohl2002-04-18 16:47:27
adfrom segfaults on recent debian linuxChristian Anthon2002-04-17 11:39:39
Q_1Bohdan Andriyevsky2002-04-15 18:40:19
Q_1Bohdan Andriyevsky2002-04-15 18:33:04
density from spin-orbitStener Mauro2002-04-11 11:46:44
Re: density from spin-orbitErik van Lenthe2002-04-18 14:40:52
ADF 2002 EPR/NMR programGunnar Jeschke2002-03-28 07:49:43
Re: ADF 2002 EPR/NMR programMarcel Swart2002-03-28 13:13:04
ADF VisualizerJayalakshmi2002-03-27 23:07:47
EPR/NMRGunnar Jeschke2002-03-28 07:58:41
CIO_ERROR, using RESPONSEChristophe Jardin2002-03-25 11:10:18
Re: CIO_ERROR, using RESPONSEMarcel Swart2002-03-25 11:46:23
SORXR failure in a large frequency runMichael Drummond2002-03-21 22:51:13
ADF news from SCMStan van Gisbergen2002-03-20 15:41:50
QM-MM error in 2002.01SZ Knottenbelt2002-03-20 12:59:36
Some troubleEspen Tangen2002-03-20 11:05:55
PhD studentship availablejohn mcgrady2002-03-18 12:58:04
(no subject)kiran boggavarapu2002-03-14 21:47:42
Installation successKris Harris2002-03-12 21:37:51
ADF 2002.01 - TclTk problemOlivier Visser2002-03-12 16:33:44
viewing results of freq. calcRhonda Torres2002-03-11 20:56:21
Installation of ADF 2002.01Kris Harris2002-03-11 23:19:07
new release ADF2002 now availableStan van Gisbergen2002-03-08 16:14:42
exchange correlation potentialkiran boggavarapu2002-03-10 11:10:22
T41 file/molekelAlbert Poater2002-03-11 11:23:41
--> T41 file/molekelAlbert Poater2002-03-11 11:30:31
ELF from ADFIrina Novozhilova2002-03-07 01:51:38
About pkf and dmpkfAngel MAÑANES PEREZ2002-03-06 10:38:29
Parallel runs with ADFKris Harris2002-03-06 00:13:37
Re: Parallel runs with ADFOlivier Visser2002-03-03 11:21:18
Parallel runs with ADFKris Harris2002-03-02 01:08:46
ADF-binary + ADFROM = ?Tor Johansen2002-02-28 07:44:02
Locally Dense Basis SetsKirk Feindel2002-02-27 22:18:04
ADF LIST: count/projection error in IRC runMichael Palmer2002-02-25 18:11:37
SpinOrbitAndrey V. Tutukin2002-02-25 10:08:06
construction of atomic orbitalsIrina Novozhilova2002-02-22 23:35:06
formatted t41 file.Dave Price2002-02-22 15:08:12
Post-doctoral positionMiquel Solà2002-02-22 10:41:11
Overlap Matrix and Hamiltonian MatrixHao Wang2002-02-19 19:35:40
coordinate dependent optimization?Sindre Lillehaug2002-02-18 21:26:47
Total EnergyMaximiliano Segala2002-02-18 21:05:32
Re: Total EnergyMarcel Swart2002-02-18 22:07:21
WARNING: not all arrays were delocatedIrina Novozhilova2002-02-18 15:58:25
Analytical second derivatives.Andrey V. Tutukin2002-02-18 12:15:42
Re: Analytical second derivatives.Serguei Patchkovskii2002-02-18 15:34:35
Re: very small BlocksizeMarcel Swart2002-02-14 20:48:47
very small BlocksizeIrina Novozhilova2002-02-13 23:33:38
NICSWadepohl2002-02-13 09:29:15
spin orbit & gradientsDr. Peter Burger2002-02-12 15:40:18
Installation of ADFPLTKris Harris2002-02-12 06:33:40
EPR parameters using ADF packageAdrian R. Jaszewski2002-02-08 13:54:32
Geometry optimizationsAlessandro Bagno2002-02-04 11:56:45
photoelectrons calculationsMaximiliano Segala2002-01-30 17:31:53
information on QMMM with ADFGianluca Croce2002-01-23 22:54:02
Re: information on QMMM with ADFMarcel Swart2002-01-30 16:50:36
Solvent effectsDe Vito David (DIP)2001-12-23 07:25:36
Errorenous messageDe Vito David (DIP)2001-12-28 07:05:04
Re: NMR symmetry problemErik van Lenthe2001-12-20 14:50:49
Chemical/Biological Modeling Position AvailableSEMPERBA_at_email.domain.hidden2001-12-20 14:48:21
Two questions on the NMR moduleAlessandro Bagno2001-12-18 10:17:37
Re: Two questions on the NMR moduleSerguei Patchkovskii2001-12-18 19:27:12
contour plots of orbital densitiesAngel MAÑANES PEREZ2001-12-14 19:51:24
ADF on SMP machinesOlivier Visser2001-12-14 14:21:56
Information from SCM for ADF usersStan van Gisbergen2001-12-13 20:07:18
Postdoctoral Position in Computational ChemistryRobert Stranger2001-12-14 04:37:52
atom calculationskiran boggavarapu2001-12-13 16:48:36
Re: atom calculationsSerguei Patchkovskii2001-12-13 17:29:44
(no subject)kiran boggavarapu2001-12-13 16:41:06
Getting ADF to work in SMP mode (2 processors on one machine)Dave Price2001-12-13 15:38:25
PhD student / post-doc position availableLaurens Siebbeles2001-12-10 14:15:45
CIO_ERROR cio_llwrite: lseek failed (TAPE10,fd=6,rec=524203)David Bryce2001-12-08 00:08:01
Re: CIO_ERROR cio_llwrite: lseek failed (TAPE10,fd=6,rec=524203)Marcel Swart2001-12-08 10:06:29
ZORA NMR shieldingsDavid Bryce2001-12-06 19:58:25
PDF in theoretical modeling of olefin polymerization catalystsTom Ziegler2001-12-03 14:44:19
Delta-SCF for excited stateskiran boggavarapu2001-11-30 13:07:23
LB94 key word - abrupt ending!kiran boggavarapu2001-11-28 00:00:58
Re: Cu2+ and ADFRobert Deeth2001-11-23 10:32:25
Problems with Cu2+ and Ag2+Antonio Aramburu2001-11-21 18:38:29
Geometry optimisation problemDe Vito David (DIP)2001-11-21 08:49:23
bad fitIrina Novozhilova2001-11-15 17:05:54
ADFJolly_George_at_email.domain.hidden2001-11-15 15:25:30
ADF2001 ?Dave Price2001-11-16 14:58:24
Transition Dipole Moments!kiran boggavarapu2001-11-13 11:24:15
vacancies at VU, AmsterdamEvert Jan Baerends2001-11-13 10:10:05
Post-doctoral positionsTom Ziegler2001-11-07 14:58:24
ESRWadepohl2001-11-05 10:08:00
Re: ESRKyung-Bin Cho2001-11-05 13:13:15
--> Re: ESRErik van Lenthe2001-11-05 14:14:17
freqLuo Yi2001-11-02 02:06:06
Hessian in TAPE21Sindre Lillehaug2001-10-29 14:57:47
Problems using BANDAntonio Aramburu2001-10-26 12:43:25
Re: Problems using BANDMarcel Swart2001-10-26 19:43:44
--> Re: Problems using BANDMichael Seth2001-10-26 20:55:34
compiling ADFOlivier Visser2001-10-22 14:56:17
adf & molekelWadepohl2001-10-16 10:15:16
Re: compiling ADF on linuxCarlos Pereira2001-10-14 16:39:09
Re: compiling ADF on linuxSerguei Patchkovskii2001-10-15 15:02:16
Re: compiling ADF on linuxJochen Autschbach2001-10-15 02:44:09
compiling ADF on linuxKris Harris2001-10-14 07:35:52
Re: compiling ADF on linuxCarlos Pereira2001-10-15 18:02:26
Re: compiling ADF on linuxDrew McCormack2001-10-15 02:22:16
Re: compiling ADF on linuxSerguei Patchkovskii2001-10-14 16:33:41
Re: compiling ADF on linuxDrew McCormack2001-10-14 19:30:02
mailing list archiveKris Harris2001-10-14 07:12:41
ADF in the FreeBSD OSMaximiliano Segala2001-10-01 20:32:24
SORRYValentina Vetere2001-09-20 10:49:07
(no subject)Valentina Vetere2001-09-20 10:14:13
deuteration shifts on vibrational frequenciesalejandropardo_at_email.domain.hidden2001-08-31 12:53:21
Problem w Geom. Opt. using ADFDaniel Bozi2001-08-17 15:29:09
excited-state calcs in ADFIrina Novozhilova2001-08-16 18:02:03
New ADF user..Demetrio Antonio da Silva Filho2001-08-16 04:59:04
unrestricted fragment fatal?xianghuai wang2001-08-15 18:15:35
Re: Convergence and Integration]fan hongjun2001-08-07 10:03:22
CIO_error againMeike Reinhold2001-07-28 16:04:53
Convergence and Integrationxianghuai wang2001-08-07 00:36:55
Mime-Version: 1.0Jon Cooney2001-08-02 12:27:56
ADFROMJonathan McMaster2001-07-25 16:47:26
GframeSymmetrizedbryce2001-07-24 18:00:45
Frequencies in ADF+COSMO -> SummaryReinaldo Pis Diez2001-07-10 21:22:13
Re: Frequencies in ADF+COSMO -> SummaryCory Pye2001-07-11 16:46:13
QMMM, electrostatic couplingGunnar Jeschke2001-07-11 08:33:58
Re: QMMM, electrostatic couplingMarcel Swart2001-07-11 12:23:15
Computer System Manager Positionlandis2001-07-05 16:41:20
restart job errorangelo vargas2001-06-29 15:11:01
Frequencies in ADF+COSMOReinaldo Pis Diez2001-06-28 16:43:20
excited state calculationsIrina Novozhilova2001-06-27 19:01:29
EFG tensorsdbryce2001-06-27 17:42:57
Re: EFG tensorsAlex Angerhofer2001-06-27 17:51:42
--> Re: EFG tensorsErik van Lenthe2001-06-28 09:18:56
PhD in Computational ChemistryDr R J Deeth2001-06-21 13:32:13
help with an ADF example fileIrina Novozhilova2001-06-13 04:40:10
excited-state calcs in ADFIrina Novozhilova2001-06-14 23:40:09
bbsrc-funded postdoctoral positionJohn McGrady2001-05-23 18:14:22
Hello!ÑîÐÂÕ÷2001-05-23 03:15:59
ADF-LIST [Fwd: unrestricted calculations-output]Angela2001-05-15 11:01:10
unrestricted calculations-outputAngela2001-05-11 16:52:02
frequencies for isotopically substituted molecule?Mark Saeys2001-05-11 15:37:42
Re: frequencies for isotopically substituted molecule?Marcel Swart2001-05-11 16:25:44
(no subject)Dr. Hatice Can2001-04-27 10:00:51
optimization problemsAntonio Aramburu2001-04-26 10:41:06
ADF2K convergenceDr R J Deeth2001-04-25 17:03:49
Re: ADF2K convergenceLuigi Cavallo2001-04-26 15:12:20
RE: ADF2K convergenceTom Woo2001-04-26 14:58:19
Re: ADF2K convergenceChris Delfs2001-04-27 00:33:16
Optimization problemsLuigi Cavallo2001-04-24 18:49:04
Does anybody use parallel adf on linux?huxiangqian_at_email.domain.hidden2001-04-24 11:05:13
RE: Does anybody use parallel adf on linux?Thomas A. Spraggins2001-04-24 14:23:50
--> RE: Does anybody use parallel adf on linux?Tom Woo2001-04-25 15:09:24
--> RE: Does anybody use parallel adf on linux?Marcel Swart2001-04-25 17:16:56
Omitting atomic orbitalsEmma O'Grady2001-04-23 14:17:41
Re: Response output + DISPERStan van Gisbergen2001-04-11 15:08:59
Response outputDave Price2001-04-09 17:24:03
Number of variablesbhernan_at_email.domain.hidden2001-03-27 17:32:07
Re: Number of variablesMarcel Swart2001-03-27 17:58:06
--> Re: Number of variablesJochen Autschbach2001-03-27 20:47:58
DFT-ESR marker errorSushilla Knottenbelt2001-03-27 15:45:15
QM/MM error 2- anyone know?Dave Price2001-03-20 17:06:19
Re: QM/MM error 2- anyone know?Marcel Swart2001-03-20 18:06:46
Re: QM/MM error 2- anyone know?xhwan2001-03-21 01:49:15
ADF with MPI on a Linux ClusterMatthias Ullmann2001-03-14 16:02:24
Re: ADF with MPI on a Linux ClusterSerguei Patchkovskii2001-03-15 17:23:22
summary: accuracy of frequencies?Georg Schreckenbach2001-03-13 18:24:28
ADF-List: RESP chargesChristian Stadler2001-03-02 16:47:35
COSMO+Slaterdeterminant combination in ADF (runtime problem)Latevi Max LAWSON DAKU2001-03-01 10:10:07
success with adfpltDave Price2001-02-23 11:14:47
Re: success with adfpltHans Martin Senn2001-02-23 19:41:16
problem with compiling adfpltDave Price2001-02-20 14:54:17
Bert te Velde is leaving SCMStan van Gisbergen2001-02-19 15:41:02
ADFPLT program. Is SCM still in business now Bert has gone?Dave Price2001-02-19 15:09:01
accuracy of frequencies?Georg Schreckenbach2001-02-15 10:57:32
Re: accuracy of frequencies?Jun Li2001-02-15 15:07:44
Restart Key WordsDonghai.Sun_at_email.domain.hidden2001-02-10 00:16:26
Pvm/adf problem on SGI Origin2000Markus Metz2001-02-03 18:38:49
SORXR errorsSZ Knottenbelt2001-01-22 16:59:03
NBO analysisHenry Chermette2001-01-19 19:03:41
(no subject)Samia KAHLAL2001-01-08 10:54:39
libpvm [xxxxx]: pvmbeatask() pvmd didn't validate itselfuddin_at_email.domain.hidden2000-12-12 18:57:56
Date: Tue, 12 Dec 2000 12:50:10 +0100fan2000-12-13 14:40:04
hirshfield chargesValentina Vetere2000-12-13 11:14:20
PhD ScholarshipRobert Stranger2000-12-13 07:55:10
ADF performance on a Pentium III PCLouwen, J. (Jaap)2000-12-11 16:36:28
Re: ADF performance on a Pentium III PCStan van Gisbergen2000-12-12 13:56:10
Re: ADF performance on a Pentium III PCGunnar Jeschke2000-12-12 12:57:13
--> Re: ADF performance on a Pentium III PCDr R J Deeth2000-12-14 12:33:51
Lanthanide calculationsDave Price2000-05-20 15:09:05
Re: Lanthanide calculationsJun Li2000-12-07 20:08:19
pvm 3.3.11 + loadleveler on IBM/SP2Ulrich Senn2000-12-06 09:05:37
redirection of TAPE* filesMeike Reinhold2000-12-05 19:17:45
adf-2000.02 + pvm 3.3.11 + loadleveler on IBM/SP2Ulrich Senn2000-12-05 11:27:35
basis and fit setF. Lelj Garolla di Bard2000-12-04 12:06:55
New ADF utilities and Bader's charge density analysis softwareCarles Bo Jane2000-11-29 18:50:43
NMR Calculation with Zora Basisboris le guennic2000-11-28 10:26:41
Problem compiling ADFrom99 on SGIDave Price2000-11-13 12:26:31
ADF ErrorStuart Macgregor2000-11-10 01:21:42
Re: Freq visualisation?Stuart Macgregor2000-11-10 01:13:41
Re: Freq visualisation?Carles Bo Jane2000-11-10 14:32:48
Freq visualisation?Dave Price2000-11-10 12:01:35
Re: Freq visualisation?Carles Bo Jane2000-11-10 13:07:21
Bond orders with ADF?Tom Woo2000-11-06 15:59:45
(no subject)xhwan2000-10-31 08:41:31
Post doc in Inorganic Computational ChemistryDr R J Deeth2000-10-16 13:07:30
(no subject)xhwan2000-10-11 03:51:26
Pt basis set with polarisation functionsMeike Reinhold2000-10-06 16:11:07
cio errors in ADFStan van Gisbergen2000-09-28 17:25:46
(no subject)Karine COSTUAS2000-09-28 16:02:13
Re:Serguei Patchkovskii2000-09-28 17:16:15
--> Re:Marcel Swart2003-05-21 10:47:38
--> Re:Anas Natsheh2003-05-21 16:19:23
--> Re:Marcel Swart2003-06-10 12:53:59
Electron smearingEwald Pauwels2000-09-26 13:50:09
CIO_ERROREwald Pauwels2000-09-20 15:17:58
Reply Zoragracia2000-09-20 10:53:12
Re: Reply ZoraDave Price2000-09-20 13:09:54
Zoragracia2000-09-19 17:02:26
QM/MM hybrid potentialWenge Han2000-08-22 01:33:57
Excitation calculationHege Ryeng2000-08-17 10:47:05
Re: Excitation calculationMarcel Swart2000-08-17 11:20:11
Third call : Minisymposium on DFT methods ( ADF )Dr. T. Raaska2000-08-02 12:17:17
Dissociation curves in AdfDr. Reinaldo Pis Diez2000-07-11 20:06:56
Parallel ADFAngel Magnanes Perez2000-07-11 10:55:19
Re: Parallel ADFSerguei Patchkovskii2000-07-11 18:12:50
(no subject)xhwan2000-07-07 07:29:17
Level shift of ADF2.3 and ADF2000Wenge Han2000-06-29 23:29:51
Re: Level shift of ADF2.3 and ADF2000Christian Stadler2000-06-30 10:01:50
Summary: Protonation energiesFrank Glahe AC-III C2-05-329 Tel.37472000-06-23 14:04:59
RE: Protonation energiesFrank Glahe AC-III C2-05-329 Tel.37472000-06-20 13:08:26
Protonation energiesFrank Glahe AC-III C2-05-329 Tel.37472000-06-19 09:33:06
Re: Protonation energiesMarcel Swart2000-06-20 12:52:06
--> Re: Protonation energiesLou Noodleman2000-06-21 19:53:29
--> Re: Protonation energiesLou Noodleman2000-06-21 19:54:07
Re: Protonation energiesSerguei Patchkovskii2000-06-20 17:34:01
COSMOG. Matthias Ullmann2000-06-02 23:16:11
Re: COSMODM Sherman2000-06-06 14:27:17
EPSRC-funded postdoc in computational chemistryJohn McGrady2000-05-25 17:19:21
ADF-Band questionStanislas Remy2000-05-17 17:43:36
manipulating TAPE41 filesPierre Kennepohl2000-04-30 00:17:55
Problem with optimization in ADF 1999.02 (GEOPNT)Francesca Nunzi1974-11-08 16:50:13
First call: Minisymposium on DFT methods ( ADF )Dr. T. Raaska2000-04-20 08:26:22
PDF Positionziegler_at_email.domain.hidden2000-04-11 19:40:26
Postdoc position in computational chemistryRobert Stranger2000-04-10 09:14:30
for helpxhwan2000-04-10 03:17:56
logfilePhilip Coppens2000-04-04 22:43:24
for Theory used in ADFxhwan2000-03-24 07:45:09
Re: CRYSTALsidoumou mohamed2000-03-08 10:35:13
ADF ERRORjose gracia1999-11-07 17:50:21
Postdoctoral Position in Computational ChemistryRobert Stranger2000-03-06 04:40:21
a course how to use ADF ?Maija Lahtela2000-03-02 09:16:52
Posdoc, quantum chemistry, reaction mechanisums, Canada/JapanTomoo Nukada2000-03-01 05:52:25
Warwick Univ: 1/2 day symposium on Comp. Chem. for TM systemsDr R J Deeth2000-02-17 15:25:35
g-tensor output formatPat Carl2000-02-16 21:51:34
Re: g-tensor output formatErik van Lenthe2000-02-17 12:19:30
CRYSTALsidoumou mohamed2000-02-12 14:40:01
Summary: visulisation programs for ADF1999Dave Price2000-01-31 12:30:57
Re: Summary: visulisation programs for ADF1999Peter Howe2000-01-31 15:01:09
SDF_ADF problem...Pierre Kennepohl2000-01-31 02:53:18
EPSRC PhD studentship availableNik Kaltsoyannis2000-01-27 18:27:08
PhD studentshipAntonio Aramburu2000-01-27 20:10:20
PhD studentship availableVicenç Branchadell2000-01-26 17:44:43
Error calculating NH3 frequenciesAlexei Yakovlev2000-01-26 16:22:11
PostDoc positionRodion V. Belosludov2000-01-24 13:22:53
(no subject)Rodion V. Belosludov2000-01-24 09:27:58
Frequencies after deuterationOle.Swang_at_email.domain.hidden2000-01-18 15:24:10
Visualisation of ADF1999 resultsDave Price2000-01-18 15:54:00
R: Visualisation of ADF1999 resultsFrancesco Lelj Garolla2000-01-19 14:26:57
ghost orbitals with POSITIVE charges?Dave Price1999-12-21 15:06:52
NBO analysisRodion V. Belosludov1999-12-17 06:18:45
Ph. D. studentship in NorwayAbhik Ghosh1999-12-15 18:05:20
EPSRC project studentship with Dr Rob Deeth, U. of WarwickDR R J DEETH1999-12-16 11:05:10
EPSRC funded studentship at The University of YorkJohn McGrady1999-12-15 17:04:56
broken symmetryKarine Costuas1999-12-02 18:54:07
Unrestricted calculationsRodion V. Belosludov1999-11-09 06:12:27
ADF-LISTStanislas Remy1999-11-08 08:20:58
ESR g-tensorsPatrick Carl1999-11-02 17:46:15
Using relativistic core potentials in ghsot orbitals?Dave Price1999-11-02 05:14:58
Re: Using relativistic core potentials in ghsot orbitals?Bert te Velde1999-10-29 16:44:24
Re: Using relativistic core potentials in ghsot orbitals?Pascale Maldivi1999-11-03 16:53:23
NPX TOO SMALLMarie-Liesse Doublet1999-10-29 15:12:14
adf-1999Angela1999-10-18 16:03:46
COSMOPatrick Carl1999-09-29 15:39:36
Re: COSMOCory Pye1999-10-01 14:26:10
--> Re: COSMOMarcel Swart2000-06-06 14:58:20
MO visualizeDebasis Sengupta1999-09-22 01:01:40
MPIJan-Willem Handgraaf1999-08-20 15:29:46
BFAC parameter in SCF blockMika Porento1999-08-04 09:46:17
Something about the method to calculate interaction energies with ADFMika Porento1999-08-04 09:38:01
(no subject)Jean-Philippe Blaudeau1999-08-13 00:32:57
adf - memory problems?Meike Reinhold1999-08-02 17:50:20
(no subject)Rodion V.Belosloudov1999-07-27 08:50:35
BSSE with heavy metal atoms (with core)Mark Saeys1999-07-14 10:35:40
ADF99 ZORA error msgGeorg Schreckenbach1999-07-09 22:52:22
PDF positions availableziegler_at_email.domain.hidden1999-07-07 16:56:03
HelpRodion V.Belosloudov1999-07-08 10:55:20
bug in Cerius2/ADF module?Pierre Kennepohl1999-07-07 00:31:14
restarting a frequency calculation?Pierre Kennepohl1999-07-01 23:09:24
Calculating BSSEMark Saeys1999-06-25 17:43:18
ADF-LISTStanislas Remy1999-06-24 13:26:11
TBMDSai-Cheong CHUNG1999-06-11 12:34:38
pb in reading * in irrep labelsHenry Chermette1999-06-11 11:27:01
(no subject)Stanislas Remy1999-05-26 11:16:56
ADF-LISTStanislas Remy1999-05-26 11:18:35
Variational collapse ?Jun LI1999-05-12 20:38:31
data file for Pt.4f (IV)Mark Saeys1999-05-06 12:18:37
Error: kfrdnr: Attempt to read too many realsMark Saeys1999-05-05 16:34:03
Transition state procedure questions...Gregory A. Landrum1999-04-21 17:21:31
ADF Error?Timothy Lovell1999-04-19 04:34:15
Errormessage in spinorbit-runFrank Glahe1999-04-17 12:13:31
PVM problems on a Origin2000Roelant Harmsen1999-04-16 08:29:00
Re: PVM problems on a Origin2000Omar Stradella1999-04-16 17:06:23
error messageJeroen van Gestel1999-04-14 12:14:17
problem with linear transitJeroen van Gestel1999-04-13 11:46:39
Program to visualize vibrationsDr. Reinaldo Pis Diez1999-03-30 21:01:20
Summary: Constrains to Cartesian CoordinatesG. Matthias Ullmann1999-03-15 21:28:31
Constrains to Cartesian CoordinatesG. Matthias Ullmann1999-03-15 02:20:58
ADF on alpha_linuxleo1999-03-04 11:33:41
ADF on alpha_linuxleo1999-03-03 18:40:01
Race condition in MPI ADF?Thomas A. Spraggins1999-02-27 18:58:22
pentium_linux/ctc.o (summary)Elmer1999-02-26 13:38:15
pentium_linux/ctc.oElmer1999-02-25 20:35:23
NBX ERROR. HULLStefan Portmann1999-02-25 09:39:58
ppcbr4.dThomas A. Spraggins1999-02-23 15:59:39
Problems with freq. calculationsReinaldo Pis Diez1999-02-17 13:18:13
ADF and MPI.Christian Jardine1999-02-17 16:10:45
Fout meldingRoelant Harmsen1999-02-16 18:23:40
Re: Fout meldingDr JE McGrady1999-02-18 22:17:02
ADF2.3 on Linux tipsOlivier Visser1999-02-04 14:01:03
ADF compiling problems for Red Hat LinuxLuis Veiros1999-02-03 17:37:56
(no subject)Alessandro Bencini1999-01-22 17:12:02
DPhil studentshipJohn McGrady1999-01-14 13:04:46
Postdoc positionmaria jose calhorda1998-12-29 18:16:04
Portland FortranLuigi Cavallo1998-12-30 13:04:33
Gradients!Oystein Espelid1998-12-14 15:52:47
MPI Installation of ADFThomas A. Spraggins1998-11-04 19:06:48
Restricted Calculation with Unpaired Electrons?Matthew A. Lynn1998-10-28 19:15:54
Quantum BioInorganic Chemistry (QBIC) '99Nik Kaltsoyannis1998-10-13 10:36:11
ADF and linuxPAUL Jean-Francois1998-10-06 11:12:53
Re: ADF and linuxFabio Mariotti1998-10-06 14:37:40
--> Re: ADF and linuxpedro lopes1998-10-13 17:58:55
--> Re: ADF and linuxDr JE McGrady1999-02-12 14:45:01
Parallel ADF on Linux/IntelDr. Peter Burger1998-09-29 09:21:38
Re: Parallel ADF on Linux/IntelGregory A. Landrum1998-09-29 13:11:19
Linux & ADFJochen Autschbach1998-08-19 19:35:56
Re: Linux & ADFReinaldo Pis Diez1998-07-20 07:11:15
Preliminary InformationsAlessandro Bencini1998-08-19 15:48:29
Freq and ghostsOlivier Couronne1998-08-17 17:01:38
Re:Freq and ghostsFrank Glah1998-08-18 10:05:33
unwanted e-mailOlivier Visser1998-08-17 15:05:49
ADF and LinuxLuis Padilla-Campos1998-08-06 02:46:49
ADF and LinuxLuis Padilla-Campos1998-08-06 02:31:35
create modusElke Hunstock1998-08-05 14:08:34
subkey and subendRoelant Harmsen1998-08-04 16:56:13
Symmetry of the orbitalsRoelant Harmsen1998-07-31 16:30:27
fragment files (2)Meike Reinhold1998-07-28 15:32:08
calculations with fragments filesMeike Reinhold1998-07-27 16:44:03
ADF and MOLDEN: bug fixed.Fabio Mariotti1998-07-25 11:30:52
MOLDEN, ADF - BUG!!Fabio Mariotti1998-07-18 12:55:19
DENSF errorRoelant Harmsen1998-07-16 16:45:10
MOLDEN, ADF, ADFrom and Frequencies (New ADFrom)!Fabio Mariotti1998-07-15 19:13:53
ADF to Molden!Oystein Espelid1998-07-14 14:44:21
Fragment-Files from older VersionsFrank Glah1998-07-01 15:21:09
Fe clustersDavid Willock1998-06-26 20:44:49
Last Call for Papers - Canadian Symposium on Theoretical Chemldeng_at_email.domain.hidden1998-06-26 17:54:36
Quantum BioInorganic Chemistry MeetingNik Kaltsoyannis1998-06-23 15:11:28
BAND examplesWilliam F. Schneider1998-06-12 16:17:43
(from CCL):Barcelona, July 9th, Seminar on ADF ApplicationsOlivier Visser1998-06-11 16:04:20
list softwareOlivier Visser1998-06-10 14:53:38

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