ADF-LIST Archive
2005 by thread

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SubjectAuthor Date
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 (王永)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
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 (王永)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 udmpkfma馻nes2005-10-04 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 (王永)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 (王永)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 (王永)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 (王永)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
Re: problems with use of SICOEPErik van Lenthe2005-01-07 14:28:13
--> updated AOMix-CDAS.I.Gorelsky2005-02-01 18:20:35

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