ADF-LIST Archive
2003 by thread

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SubjectAuthor Date
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
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
--> Re:Marcel Swart2003-05-21 10:47:38
--> Re:Anas Natsheh2003-05-21 16:19:23
--> Re:Marcel Swart2003-06-10 12:53:59

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