ADF-LIST Archive
2004 by date

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SubjectAuthor Date
problems with use of SICOEPJose C. ConesaThursday, 30 December
Re: SAOP and B88P86 orbital orderingMarcel SwartTuesday, 28 December
SAOP and B88P86 orbital orderingIrina NovozhilovaMonday, 27 December
ChemcraftNuno A. G. BandeiraMonday, 27 December
Fock matrixdlichten_at_email.domain.hiddenSaturday, 18 December
COSMO optionsAlessandro BagnoTuesday, 14 December
Re: scf convergenceJonas HallerThursday, 9 December
what does these messages mean?Espen TangenWednesday, 8 December
bad fit and optimizationYi LUOFriday, 3 December
Re: NMR MO analysis problemErik van LentheMonday, 22 November
NMR MO analysis problemHelene DinsdaleFriday, 19 November
Re: How to get the coordinate file out of aOlivier VisserFriday, 12 November
How to get the coordinate file out of a calculationEspen TangenThursday, 11 November
forces on atomsCarlos CárdenasThursday, 11 November
scf convergenceEls van BesienTuesday, 9 November
OrbitalplotNuno A. G. BandeiraMonday, 8 November
Fw: ADFrom£¡GuanWeiMonday, 8 November
Re: MolekelMarcel SwartFriday, 5 November
Re: MolekelAlexei YakovlevThursday, 4 November
MolekelEspen TangenThursday, 4 November
The Coulomb potential shown by ADFviewHenning Heiberg-AndersenTuesday, 2 November
Re: spin density with densf?Stan van GisbergenSaturday, 30 October
spin density with densf?dlichten_at_email.domain.hiddenSaturday, 30 October
about NBO analysisWang BingwuWednesday, 27 October
Re: NO TRANSFORMATION FOUNDMarcel SwartMonday, 25 October
NO TRANSFORMATION FOUNDEls van BesienMonday, 25 October
Re: How to get the file for the input of NBO analysisStan van GisbergenMonday, 25 October
How to get the file for the input of NBO analysiswangbwMonday, 25 October
Re: DIRECT algorithmwangguoFriday, 22 October
DIRECT algorithmwangguoThursday, 21 October
Postdoctoral Position in Winnipeg, CanadaH. Georg SchreckenbachWednesday, 20 October
hyperpolarizabilities calculationsdwyuan_at_email.domain.hiddenSunday, 17 October
"NO INDEPENDED BASIS PNTGRP" errorGrigory ShamovFriday, 15 October
Postdoct position at ICIQ, Tarragona, SpainCarles BoThursday, 14 October
Re: third harmonic generationLasse JensenWednesday, 13 October
(no subject)Elena ShulakovaWednesday, 13 October
11th International Conference on the Applications of Density Functional Theory in Chemistry and Physics (DFT2005)Pierre-Yves MorgantiniWednesday, 13 October
Re: third harmonic generationStan van GisbergenWednesday, 13 October
third harmonic generationdwyuan_at_email.domain.hiddenWednesday, 13 October
RE: OpteronAlexei YakovlevSunday, 3 October
OpteronwangguoSunday, 3 October
Volunteer needed for testing new, fast ADF executable on Opteron clusterStan van GisbergenWednesday, 29 September
Free trial for improved visualization modules in ADF-GUIStan van GisbergenThursday, 23 September
Re: Too many points for DENSFStan van GisbergenThursday, 16 September
Energy calculation with SAOPMaximiliano SegalaWednesday, 15 September
Too many points for DENSFHenning Heiberg-AndersenTuesday, 14 September
Re: ADF, point groups and large moleculesHenning Heiberg-AndersenTuesday, 14 September
Re: List of all MO´sMarcel SwartMonday, 13 September
List of all MO´sEspen TangenMonday, 13 September
Postdoctoral PositionStuart MacgregorFriday, 10 September
Re: Metagga list and total bonding energyStan van GisbergenThursday, 9 September
Metagga list and total bonding energyJuan María García LastraWednesday, 8 September
Metagga list and total bonding energyJuan María García LastraWednesday, 8 September
RE: ADF, point groups and large moleculesLi, JunMonday, 6 September
RE: ADF, point groups and large moleculesHenning Heiberg-AndersenMonday, 6 September
Re: helpHenning Heiberg-AndersenMonday, 6 September
helpDingWang YuanTuesday, 17 August
biradicalALBERT POATER TEIXIDORFriday, 13 August
Re: ADF, point groups and large moleculesMarcel SwartFriday, 3 September
RE: ADF, point groups and large moleculesLi, JunFriday, 3 September
ADF, point groups and large moleculesHenning Heiberg-AndersenFriday, 3 September
Occupation numbersHenning Heiberg-AndersenFriday, 3 September
vacant chair Theoretical Chemistry GroningenRia BroerWednesday, 1 September
QM/MM force fieldsHenning Heiberg-AndersenMonday, 30 August
Re: Alternates soln's to file size limitStan van GisbergenFriday, 27 August
The charge of excited stateyan qiFriday, 27 August
Alternates soln's to file size limitKris HarrisThursday, 26 August
numerical integrationPENKA FOWE EmmanuelThursday, 26 August
The charge of the excitated stateyan qiMonday, 23 August
Re: biradicalCharles Edwin WebsterFriday, 13 August
biradicalALBERT POATER TEIXIDORFriday, 13 August
vacant chair Theoretical Chemistry in GroningenRia BroerWednesday, 11 August
ircYi LUOMonday, 9 August
Re: ADF-List: Sign of hyperpolarizabilitiesLefteris DanosMonday, 9 August
Re: ADF-List: Sign of hyperpolarizabilitiesMarcel SwartFriday, 6 August
ADF-List: Sign of hyperpolarizabilitiesLefteris DanosFriday, 6 August
Computational Chemistry Workshop in ChileRamiro ArratiaThursday, 5 August
proper use of stoll option?Gustavo MercierFriday, 23 July
Converged ProblemWei HaiyanSunday, 18 July
Résumé Courriels Bloqués (VIRUS)VirusInformationThursday, 8 July
Returned mail: see transcript for detailsMail Delivery SubsystemWednesday, 7 July
Re: optimization problem of compound with symmetry C3Stan van GisbergenWednesday, 7 July
optimization problem of compound with symmetry C3yan qiWednesday, 7 July
hiDingWang YuanMonday, 12 July
Hyperfine coupling constantsYuming SunWednesday, 23 June
Re: SO-wavefunction..Erik van LentheWednesday, 23 June
Re: Second hyperpolarizablitiesStan van GisbergenWednesday, 23 June
Second hyperpolarizablitiesDingWang YuanTuesday, 29 June
SO-wavefunction..vetere_at_email.domain.hiddenTuesday, 22 June
Re: ADF and fitting charges to MEPMarcel SwartThursday, 17 June
Re: Reference for NQCC neededErik van LentheFriday, 11 June
Reference for NQCC neededJosef W. ZwanzigerThursday, 10 June
Re: No print MetaGGA energy?Jochen AutschbachWednesday, 9 June
Re: No print MetaGGA energy?Stan van GisbergenWednesday, 9 June
No print MetaGGA energy?Wei HaiyanWednesday, 9 June
Re: Problem with ADF2004Erik van LentheTuesday, 8 June
Problem with ADF2004Masroor AhmadTuesday, 8 June
Postdoctoral position in Computational ChemistryJochen AutschbachMonday, 7 June
logfile updateKirk FeindelFriday, 4 June
Re: pipe brokenStan van GisbergenThursday, 3 June
ADF and fitting charges to MEPGustavo MercierThursday, 3 June
Pipe brokenYuming SunMonday, 31 May
Fw: WORKSHOP IN CHILERamiro ArratiaFriday, 28 May
ADF version 2004 released - announcement from SCMStan van GisbergenTuesday, 25 May
Re: MM_calculations_with_ADFMarcel SwartWednesday, 19 May
MM_calculations_with_ADFJordi CarbóWednesday, 19 May
How to compare the calculated A-tensors with experimentYuming SunMonday, 17 May
Re: Again Metagga and slaterdeterminantsMarcel SwartWednesday, 12 May
Again Metagga and slaterdeterminantsJuan María García LastraWednesday, 12 May
Re: Metagga and slaterdeterminantsMarcel SwartWednesday, 12 May
Metagga and SlaterdeterminantsPENKA FOWE EmmanuelWednesday, 12 May
Metagga and slaterdeterminantsJuan María García LastraWednesday, 12 May
Re: Hyperpolarisability valuesStan van GisbergenWednesday, 12 May
Hyperpolarisability valuesLefteris DanosTuesday, 11 May
Hyperpolarisability valuesLefteris DanosTuesday, 11 May
Re: Gradients in QMMM jobMarcel SwartMonday, 10 May
Possible trouble with ADF-BAND Lattice StatementJosef W. ZwanzigerMonday, 10 May
Gradients in QMMM jobReinaldo Pis DiezMonday, 10 May
Mulliken labelsJason SonnenbergFriday, 7 May
Fragment efficiencyJosef W. ZwanzigerThursday, 29 April
Tb basis set-4f shell in coreLINDSAY!!!Monday, 26 April
Problems with SCF convergence in calculations with lanthanidesSimone TomasiFriday, 23 April
Re: Linear Transit vs Intrinsic Reaction CoordinateBen HerbertSunday, 18 April
Linear Transit vs Intrinsic Reaction CoordinateMichael DrummondSunday, 18 April
zwitterionic moleculesIrina NovozhilovaFriday, 16 April
Re: double-group symmetry informationRamiro ArratiaFriday, 16 April
double-group symmetry informationYinghua ShenFriday, 16 April
zwitterionic moleculesIrina NovozhilovaThursday, 15 April
Re: how to get Ru(II) S=0.5 low spin state?Masroor AhmadTuesday, 13 April
how to get Ru(II) S=0.5 low spin state?Wei HaiyanMonday, 12 April
error in frequencies runWadepohlMonday, 5 April
3-year Postdoc position in GroningenPaul L. de BoeijMonday, 29 March
Re: Spin-Orbit coupling SFO analysisErik van LentheFriday, 26 March
(no subject)Mihail AtanasovThursday, 25 March
SWizard updateS.I.GorelskyThursday, 25 March
excitation energiesKarine CostuasThursday, 25 March
Re: MAXMEMORYUSAGE KeywordPeter StolTuesday, 23 March
Re: Scaled ZORA energy correctionErik van LentheTuesday, 23 March
Re: MAXMEMORYUSAGE KeywordMarcel SwartMonday, 22 March
Scaled ZORA energy correctiongas5x_at_email.domain.hiddenMonday, 22 March
Scaled ZORA energy correctionGrigory ShamovMonday, 22 March
MAXMEMORYUSAGE KeywordBen HerbertMonday, 22 March
Re: matrix outputbingwuwangMonday, 22 March
matrix outputbingwuwangMonday, 22 March
Re: compiling ADF2.3 on linux?Jochen AutschbachTuesday, 16 March
compiling ADF2.3 on linux?Wenge HanTuesday, 16 March
Re: ERROR 4. POLYHEStan van GisbergenMonday, 15 March
ERROR 4. POLYHELaura MichelsenMonday, 15 March
Re: Optimization before Response calculationMarcel SwartFriday, 12 March
Optimization before Response calculationYuming SunFriday, 12 March
The result of TD-DFTyan qiThursday, 11 March
ErrorJason DAcchioliWednesday, 10 March
MPICH: p4_error Could not gethostbynameJordi CarboTuesday, 9 March
Re: (Hyper) PolarizabilitiesStan van GisbergenMonday, 8 March
(Hyper) Polarizabilitiesyan qiSunday, 7 March
DELETE previous mail from today, supposedly from swart@chem.vu.nlMarcel SwartFriday, 5 March
Re: lanthaniumErik van LentheTuesday, 2 March
i want to get ASF programWei HaiyanSaturday, 28 February
Re: line 132: 26840 Segmentation faultStan van GisbergenFriday, 27 February
line 132: 26840 Segmentation faultMaximiliano SegalaThursday, 26 February
lanthaniumvetere_at_email.domain.hiddenWednesday, 25 February
Geometry optimization troublesJosef W. ZwanzigerTuesday, 24 February
Re: fractional occupations and esr properties.Erik van LentheFriday, 20 February
fractional occupations and esr properties.Valentina VETEREThursday, 19 February
Re: geometry optimizationStan van GisbergenTuesday, 17 February
occupation in an unrestricted fragmenterikaTuesday, 17 February
Re: File errorMarcel SwartMonday, 16 February
Re: ESRMarcel SwartMonday, 16 February
ESRYuming SunMonday, 16 February
File errorJason DAcchioliSaturday, 14 February
Re: ADF and networkErik van LentheMonday, 9 February
ADF and networkMaximiliano SegalaFriday, 6 February
Re: SYMMETRY values?Jochen AutschbachTuesday, 3 February
Re: SYMMETRY values?Stan van GisbergenTuesday, 3 February
SYMMETRY values?Josef W. ZwanzigerTuesday, 3 February
Re: geometry optimizationMarcel SwartMonday, 2 February
geometry optimizationKarine CostuasMonday, 2 February
(job available)K. AndersonThursday, 22 January
Workshop in ChileRamiro ArratiaThursday, 22 January
Re: UV-Vis SpectraS.I.GorelskyWednesday, 21 January
TiO2 k-pointsIordanova, Nedialka I (Nellie)Friday, 16 January
print ovlbasMasroor AhmadThursday, 15 January
Graduate student positions in Winnipeg, MB, CanadaH. Georg SchreckenbachWednesday, 14 January
missing kidxx (2)Masroor AhmadWednesday, 14 January
missing kidxxMasroor AhmadWednesday, 14 January
QTENS and ADF-BANDJosef W. ZwanzigerTuesday, 13 January
unexpected spin Mulliekn populationsWei HaiyanMonday, 12 January
g-tensor calculations in presence of external field?Alex AngerhoferFriday, 9 January
Re: occupationsIrina NovozhilovaMonday, 5 January
occupationsIrina NovozhilovaMonday, 5 January
[ About Ionization Eergy]Masroor AhmadSunday, 4 January
About Ionization EergyMasroor AhmadSunday, 4 January
How to calculate the reduction potential?Yuming SunSunday, 4 January

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