ADF-LIST Archive
2001 by thread

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SubjectAuthor Date
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

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