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Never-seen Every man wants it DelightJeanneTuesday, 24 October
Enjoy the newest But without any results… Feel Pleasure fromQueenTuesday, 24 October
Buy this product now and all women will be yoursLatishaMonday, 23 October
Delight in You don't need to spend huge money on luxury items - it all will be worthless without decent physical equipment.SusannaMonday, 23 October
Feel Pleasure from Take your chance to make her adore you. Outrun her ex in terms of size and performance!KateMonday, 23 October
re:[7] Fresh stuff Do you wish to become multi-orgasmic?HullMonday, 23 October
Get the freshest Would you like to please your lovely partner completely?MunizMonday, 23 October
Forget about it and take pleasure every night!MichaudThursday, 19 October
Market.com You won't lose with this oneMarket.com dealtThursday, 19 October
Financial.com Impossible growth today!Financial.com buickThursday, 19 October
SCM Message DigestSCM Digest RobotThursday, 19 October
Money.com Lightspeed growth, don't missAdriana arrheniusWednesday, 18 October
Stock.com Growth alert that brings prof itDolores alkaliTuesday, 17 October
Market.com Attention, terrific growth!Gustavo bloomTuesday, 17 October
SCM Message DigestSCM Digest RobotTuesday, 17 October
cinchateMonday, 16 October
The success is guaranteed with this perfect tab!HatchSunday, 15 October
It is fully guaranteed – it will help you to shoot more and moreClevelandSaturday, 14 October
SCM Message DigestSCM Digest RobotSaturday, 14 October
Buy this product now and all women will be yoursEliseoSaturday, 14 October
Lots of pleasure waits for you right after you take this medicineAngelineSaturday, 14 October
We will get you the results you needDonnySaturday, 14 October
This stock is fertile ground for investors who want to be the first harvesters. There’s clear evidence of that.cartographerFriday, 13 October
Ride this sto ck rocket clusterabuttingThursday, 12 October
SCM Message DigestSCM Digest RobotTuesday, 10 October
It’s possible because I always use Extrra-Time!SandersonSaturday, 7 October
SCM Message DigestSCM Digest RobotWednesday, 27 September
SCM Message DigestSCM Digest RobotTuesday, 26 September
SCM Message DigestSCM Digest RobotSaturday, 16 September
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SCM Message DigestSCM Digest RobotMonday, 28 August
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SCM Forums will replace ADF-LISTOlivier VisserWednesday, 1 March
Re: Erratum to Erratum: Cosmo Disaster?Marcel SwartWednesday, 1 March
Erratum to Erratum: Cosmo Disaster?Dave ShermanWednesday, 1 March
Erratum: Cosmo Disaster?Dave ShermanWednesday, 1 March
COSMO disaster?Dave ShermanWednesday, 1 March
PBE failed to calculate ScCO ?Alvin ChangTuesday, 21 February
Re: difficulty in SCF convergence of freq calculationStan van GisbergenMonday, 20 February
Re: difficulty in SCF convergence of freq calculationAlvin ChangSunday, 19 February
Re: difficulty in SCF convergence of freq calculationMarcel SwartSaturday, 18 February
Re: difficulty in SCF convergence of freq calculationJochen AutschbachSaturday, 18 February
difficulty in SCF convergence of freq calculationAlvin ChangSaturday, 18 February
Re: Current status of ADF2005 on Athlon64 machinesJochen AutschbachThursday, 16 February
Current status of ADF2005 on Athlon64 machinesReinaldo Pis DiezThursday, 16 February
Re: parallel job run on single processorAlexei YakovlevTuesday, 14 February
parallel job run on single processorGiacomo SaielliMonday, 13 February
Postdoctoral Position in Computational ChemistryRob StrangerFriday, 3 February
PhD and postdoc positions available in AmsterdamLuuk VisscherThursday, 26 January
Restrict Open shell calculation.Shentan ChenSaturday, 7 January
Re: Thermal EnthalpiesMarcel SwartMonday, 2 January
Re: plotting band structure in adf-bandStan van GisbergenThursday, 29 December
Re: How to visualize molecular orbitals (MO) with MOLEKELAlvin ChangSaturday, 24 December
plotting band structure in adf-bandEugene KadantsevFriday, 23 December
Re: How to visualize molecular orbitals (MO) with MOLEKELNuno A. G. BandeiraFriday, 23 December
Re: How to visualize molecular orbitals (MO) with MOLEKELIlia KorobkovFriday, 23 December
Re: query about TDDFT with exotic potentialsMarcel SwartFriday, 23 December
Re: How to visualize molecular orbitals (MO) with gopenmol.Alvin ChangFriday, 23 December
How to visualize molecular orbitals (MO) with gopenmol.Yong Wang (ÍõÓÀ)Friday, 23 December
Re: query about TDDFT with exotic potentialsAlvin ChangFriday, 23 December
Re: query about TDDFT with exotic potentialsAlvin ChangFriday, 23 December
Re: query about TDDFT with exotic potentialsNuno A. G. BandeiraWednesday, 21 December
Re: query about TDDFT with exotic potentialsMarcel SwartWednesday, 21 December
Re: query about TDDFT with exotic potentialsNuno A. G. BandeiraWednesday, 21 December
Re: query about TDDFT with exotic potentialsNuno A. G. BandeiraWednesday, 21 December
Re: query about TDDFT with exotic potentialsMarcel SwartWednesday, 21 December
Re: query about TDDFT with exotic potentialsNuno A. G. BandeiraWednesday, 21 December
Thermal Enthalpiesanas.natsheh_at_email.domain.hiddenWednesday, 21 December
Re: query about TDDFT with exotic potentialsAlvin ChangWednesday, 21 December
query about TDDFT with exotic potentialsNuno A. G. BandeiraTuesday, 20 December
Re: question about relativistic effectErik van LentheWednesday, 30 November
question about relativistic effectAlvin ChangWednesday, 30 November
Re: GENERAL INFORMATION ON LDA+U AND FULL THEORIESAlvin ChangSaturday, 26 November
GENERAL INFORMATION ON LDA+U AND FULL THEORIESMANUEL PEREZ JIGATOThursday, 24 November
dipole moment calculationLefteris DanosThursday, 24 November
queue system in PcLefteris DanosWednesday, 23 November
two question about fragment and corepotential respectivelyAlvin ChangThursday, 17 November
Hessian_CART and dummy atomsGustavo MercierSunday, 13 November
Re: difficulty in Pd cluster convergenceRoar A. OlsenFriday, 11 November
difficulty in Pd cluster convergenceDylan KershnerFriday, 11 November
Re: PBE in adf/band, multiplicity in adf/bandErik van LentheWednesday, 9 November
Re: PBE in adf/band, multiplicity in adf/bandMarcel SwartWednesday, 9 November
PBE in adf/band, multiplicity in adf/bandEugene KadantsevTuesday, 8 November
Re: Does ADF has LDA+U ?Alvin ChangTuesday, 8 November
Re: Does ADF has LDA+U ?Erik van LentheTuesday, 8 November
Does ADF has LDA+U ?Alvin ChangTuesday, 8 November
how does the "keeporbitals=nkeep" work ?Alvin ChangMonday, 7 November
Re: ADF output format - MO contributionsErik van LentheThursday, 3 November
ADF output format - MO contributionsKris HarrisTuesday, 1 November
Re: ADF UV-visible for open-shell systemsMichael SethSunday, 30 October
Re: adf-list@scm.comErik van LentheMonday, 31 October
Re: How to spesify a B3LYP singular point energy calculation?Marcel SwartSunday, 30 October
How to spesify a B3LYP singular point energy calculation?Yong Wang (ÍõÓÀ)Sunday, 30 October
ADF UV-visible for open-shell systemsmay abdelghaniSaturday, 29 October
Re: tape41 formatJochen AutschbachSaturday, 29 October
adf-list@scm.comAlvaro TruebaFriday, 28 October
tape41 formatmanueldoss_at_email.domain.hiddenFriday, 28 October
about the scratch filesDai ZhenxiangThursday, 20 October
Bug fix release ADF2005.01b available for downloadStan van GisbergenTuesday, 18 October
Re: problems with udmpkfAlexei YakovlevTuesday, 4 October
problems with udmpkfmañanesTuesday, 4 October
Re: B3LYP inputMarcel SwartSaturday, 1 October
B3LYP inputHong LiFriday, 30 September
Re: adfview and TAPE41 fileMarcel SwartFriday, 30 September
adfview and TAPE41 fileHong LiThursday, 29 September
Re: Z-matrix error in IRC restartsMasroor AhmadTuesday, 27 September
Z-matrix error in IRC restartsMasroor AhmadTuesday, 27 September
post-doct positionCarles BoMonday, 19 September
Re: fragment calculation from xray coordinatesMarcel SwartMonday, 19 September
fragment calculation from xray coordinatesldoerrerMonday, 19 September
Re: Memory crash NMR/EPRStan van GisbergenFriday, 16 September
Memory crash NMR/EPRHenning Heiberg-AndersenFriday, 16 September
ADF version 2005 released - announcement from SCMStan van GisbergenFriday, 26 August
ADF version 2005 released - announcement from SCMStan van GisbergenFriday, 26 August
Non-aufbau SCF in geometry optimizationHenning Heiberg-AndersenWednesday, 24 August
Re: Solutions with partially occupied orbitalsStan van GisbergenTuesday, 23 August
Re: Geometry optimization of ferrous-porphyrin system failed: WARNING: BAD FITStan van GisbergenTuesday, 23 August
Solutions with partially occupied orbitalsYong Wang (ÍõÓÀ)Tuesday, 23 August
Geometry optimization of ferrous-porphyrin system failed: WARNING: BAD FITYong Wang (ÍõÓÀ)Tuesday, 23 August
ADF2005 workshop at ACS meeting and seminar in PhiladelphiaStan van GisbergenMonday, 22 August
Re: Single point calculation Error in ADF RUNMarcel SwartMonday, 22 August
Single point calculation Error in ADF RUNWang BingwuSunday, 21 August
Re: Errors runing ADF using MPI on a clusterY. HuangThursday, 18 August
Re: Errors runing ADF using MPI on a clusterY. HuangWednesday, 17 August
Re: how to customize my ADF run environment.Alexei YakovlevWednesday, 17 August
how to customize my ADF run environment.Yong Wang (ÍõÓÀ)Wednesday, 17 August
Re: Errors runing ADF using MPI on a clusterY. HuangTuesday, 16 August
Re: Errors runing ADF using MPI on a clusterAlexei YakovlevTuesday, 16 August
Errors runing ADF using MPI on a clusterY. HuangMonday, 15 August
Re: Geometry Optimisation and Single PointAlexei YakovlevTuesday, 9 August
Re: Geometry Optimisation and Single PointMarcel SwartTuesday, 9 August
Geometry Optimisation and Single PointAdam SykesTuesday, 9 August
RE: where could I get the wonderful ASF program?Alain BorelMonday, 8 August
where could I get the wonderful ASF program?Yong Wang (ÍõÓÀ)Monday, 8 August
ADF interface for AKIRA and SNF codes for frequency calculationsStan van GisbergenMonday, 25 July
Postdoctoral Position in Winnipeg, MB, Canada (search reopened)H. Georg SchreckenbachTuesday, 12 July
Re: hybrid and meta-gga calculationsNuno A. G. BandeiraTuesday, 5 July
hybrid and meta-gga calculationsIftimie Radu IonMonday, 4 July
CIO ERRORXia LiuMonday, 4 July
Re: Why TDDFT can calculate S1 excited state?Marcel SwartMonday, 27 June
Why TDDFT can calculate S1 excited state?Xia LiuMonday, 27 June
Some trouble with restartEspen TangenMonday, 27 June
Re: SAOP calculationsMarcel SwartMonday, 20 June
AOMix-CDA: analysis of charge transfer and polarizationS.I.GorelskyFriday, 10 June
Re: occupation problemDCC9000Wednesday, 8 June
occupation problemPETIT-LaurenceWednesday, 8 June
SAOP calculationsMaximiliano SegalaThursday, 2 June
Re: hfexchangeMarcel SwartWednesday, 1 June
hfexchangejohn mcgradyWednesday, 1 June
Re: Using DENSFMarcel SwartMonday, 30 May
Using DENSFDCC9000Sunday, 29 May
RE: A question about geometry optimization.Li, JunThursday, 26 May
A question about geometry optimization.DCC9000Thursday, 26 May
Re: General ADF Question.Marcel SwartWednesday, 25 May
General ADF Question.Mathew M. MayeTuesday, 24 May
Followup on calculating (hyper-)polarizabilitiesMike DrummondTuesday, 24 May
Re: how to get the energy term from ADF outfile?Marcel SwartWednesday, 18 May
how to get the energy term from ADF outfile?YH KANWednesday, 18 May
(graphic) visualization of BAND simulationsmatteo.tusa_at_email.domain.hiddenTuesday, 10 May
(graphic) visualization of BAND datamatteo.tusa_at_email.domain.hiddenTuesday, 10 May
computing UV-spectraCoussens, BettyMonday, 2 May
Visualization of ADF outputsGrigoriy ZhurkoFriday, 29 April
How to get beta-spin the tape41-fileEspen TangenWednesday, 27 April
Post-doc AdvertHazel CoxThursday, 21 April
postdoc position available at MSU, Bozeman, MTRobert K. SzilagyiWednesday, 20 April
Creating atoms with higher nuclear chargeEspen TangenTuesday, 12 April
Re: On Calculating HyperpolarizabilitiesStan van GisbergenTuesday, 12 April
On Calculating HyperpolarizabilitiesMike DrummondMonday, 11 April
Re: Child node license problemIlia KorobkovWednesday, 6 April
Child nodes license problem?Ilia KorobkovTuesday, 5 April
11th International Conference on the Applications of Density Functional Theory in Chemistry and Physics (DFT2005)Pierre-Yves MorgantiniFriday, 1 April
PhD studentshipjohn mcgradyThursday, 31 March
total bond energiesEls van BesienFriday, 18 March
Mac OS X ADF-GUI module with betaLindsay RoyWednesday, 16 March
Mac OSX SAOP functional errorLindsayFriday, 4 March
Re: adf pvm dual Xeon shm Linux boxMarcel SwartWednesday, 2 March
adf pvm dual Xeon shm Linux boxGustavo MercierWednesday, 2 March
Spin density plotsEspen TangenWednesday, 23 February
spin-orbit ZORAH. Georg SchreckenbachThursday, 10 February
Re: "inconsistent merge of edges. HULL32"Marcel SwartThursday, 10 February
Re: "inconsistent merge of edges. HULL32"Stan van GisbergenThursday, 10 February
Re: "inconsistent merge of edges. HULL32"Masroor AhmadWednesday, 9 February
"inconsistent merge of edges. HULL32"Jean-Marie MouescaTuesday, 8 February
updated AOMix-CDAS.I.GorelskyTuesday, 1 February
Re: Geometry optimation problemMarcel SwartThursday, 27 January
Geometry optimation problemWang BingwuThursday, 27 January
Replacing hydrogen with an electronMichael C N EneverFriday, 14 January
Re: New error, not seen beforeAlexei YakovlevFriday, 7 January
Re: problems with use of SICOEPErik van LentheFriday, 7 January
New error, not seen beforeEspen TangenFriday, 7 January
Forcescar.cardenasTuesday, 4 January
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
question about spin-orbit coupling calculationWang MingweiWednesday, 31 December
relativistic effectYinghua ShenFriday, 19 December
Job opening at SCM for Scientific Software DeveloperStan van GisbergenThursday, 18 December
Becke-Perdew vs. BP86Marcel SwartThursday, 18 December
option for STO in BANDMANUEL PEREZ JIGATOFriday, 12 December
Time-Dependent Density-Functional Theory: Prospects and ApplicationsFernando NogueiraTuesday, 9 December
Re: Digits for geometryMarcel SwartWednesday, 10 December
Digits for geometryYinghua ShenWednesday, 10 December
How to correctly specify SAOP input?Masroor AhmadTuesday, 9 December
Positive HOMO valuesMasroor AhmadFriday, 5 December
Re: Double-group symmetryRamiro ArratiaThursday, 4 December
Postdoctoral FellowshipsRamiro ArratiaThursday, 4 December
Double-group symmetryMaximiliano SegalaThursday, 4 December
Calgary Ph.D. studentships in computational chemistryTom ZieglerTuesday, 2 December
C2 symmetryIrina NovozhilovaTuesday, 2 December
No apparent progress in computationHenning Heiberg-AndersenWednesday, 26 November
Re: about memoryStan van GisbergenTuesday, 25 November
Re: big calculStan van GisbergenTuesday, 25 November
Re: Block LengthStan van GisbergenTuesday, 25 November
Block LengthJuan María García LastraMonday, 24 November
Block LengthJuan María García LastraMonday, 24 November
maxmemoryusageJardillier NicolasMonday, 24 November
about memoryJardillier NicolasMonday, 24 November
big calculJardillier NicolasFriday, 21 November
Re: INCONSISTENCY ROTPLGStan van GisbergenWednesday, 19 November
INCONSISTENCY ROTPLGYinghua ShenWednesday, 19 November
Re: QMMM frequenciesMarcel SwartTuesday, 18 November
QMMM frequenciesKarine CostuasTuesday, 18 November
Re: Extra DFT term (g_xc) too large?Stan van GisbergenFriday, 14 November
adfview errorsDingWang YuanFriday, 14 November
Extra DFT term (g_xc) too large?Lefteris DanosThursday, 13 November
RV: Problems with SAOPJuan María García LastraThursday, 13 November
RV: Problems with SAOPJuan María García LastraThursday, 13 November
Unusual outputJason DAcchioliTuesday, 11 November
Optimization proceduresC.A.SamsMonday, 10 November
ADF on AMD-Athlon hardwareWadepohlFriday, 7 November
is there anyone who can give me an input file for PDOS calculation?Bin DengThursday, 6 November
processors, benchmarks: summaryH. Georg SchreckenbachMonday, 3 November
Re: processors benchmarks etc.Drew McCormackFriday, 31 October
Re: CIO_ERRORStan van GisbergenMonday, 3 November
Re: processors benchmarks etc.Stan van GisbergenMonday, 3 November
CIO_ERRORBin DengSunday, 2 November
processors benchmarks etc.H. Georg SchreckenbachFriday, 31 October
Re: query on linear dependence of fit functionsRoar A. OlsenTuesday, 28 October
Re: query on linear dependence of fit functionsMANUEL PEREZ JIGATOTuesday, 28 October
CIO_ERRORchiara.maccatoMonday, 20 October
Re: segmentation faultStan van GisbergenThursday, 23 October
segmentation faultMasroor AhmadThursday, 23 October
Re: Memory errorMarcel SwartWednesday, 22 October
Memory errorEspen TangenWednesday, 22 October
Re: MO analysisMarcel SwartSaturday, 18 October
MO analysisHerr SonnenbergFriday, 17 October
Re: TOO MANY VARIABLES. INPVARMarcel SwartWednesday, 15 October
TOO MANY VARIABLES. INPVARDucéré Jean-MarieWednesday, 15 October
question about deta SCF methodbingwuwangWednesday, 15 October
how to interchange two orbitalsbingwuwangWednesday, 15 October
Irreducible representations in double-group symmetryMaximiliano SegalaTuesday, 14 October
spin-orbitMohamed ZbiriTuesday, 14 October
problem with threads in parallel runMANUEL PEREZ JIGATOTuesday, 14 October
Re: A question about Mayer's bond indexNuno A. G. BandeiraThursday, 9 October
Re: A question about Mayer's bond indexNuno A. G. BandeiraThursday, 9 October
Mayer's bond orderIrina NovozhilovaWednesday, 8 October
Re: A question about Mayer's bond indexStan van GisbergenThursday, 9 October
Re: A question about Mayer's bond indexNuno A. G. BandeiraWednesday, 8 October
A question about Mayer's bond indexwangbwWednesday, 8 October
print SmatIrina NovozhilovaMonday, 6 October
Re: A qustion about possible NBO analysis in ADFStan van GisbergenMonday, 6 October
A qustion about possible NBO analysis in ADFwangbwMonday, 6 October
Re: Question about B3LYPStan van GisbergenMonday, 6 October
Question about B3LYPbingwuwangMonday, 6 October
Re: Re: NBO within ADFStan van GisbergenTuesday, 23 September
Re: Re: NBO within ADFNuno A. G. BandeiraMonday, 22 September
Re: NBO within ADFStan van GisbergenMonday, 22 September
NBO within ADFLuigi CavalloFriday, 19 September
"SPHERE TOO LARGE"Henning Heiberg-AndersenFriday, 19 September
Re: About Optim. step reportDrew McCormackThursday, 18 September
About Optim. step reportMasroor AhmadThursday, 18 September
Re: DIIS in Geometry OptimizationMarcel SwartMonday, 8 September
Re: DIIS in Geometry OptimizationDrew McCormackMonday, 8 September
DIIS in Geometry OptimizationMasroor AhmadMonday, 8 September
how input k-point in BANDcslinSaturday, 6 September
ask for questions¹ØÍþTuesday, 2 September
Internal list of elementsEspen TangenWednesday, 27 August
Re: Visualization for ADF-BANDJan-Willem HandgraafWednesday, 27 August
Visualization for ADF-BANDLindsay RoyMonday, 25 August
Re: Conversion from CML formatHenry ChermetteMonday, 25 August
Conversion from CML formatIchiro NaganoMonday, 25 August
BAND-tddft for 2-dimensional slabs (surfaces)MANUEL PEREZ JIGATOWednesday, 20 August
ADF problemYinghua ShenTuesday, 19 August
Theoretical studies of Ziegler-Natta catalysts in CalgaryTom ZieglerTuesday, 19 August
Re: UV-Vis SpectraStan van GisbergenTuesday, 19 August
UV-Vis SpectraPatrick CrewdsonTuesday, 19 August
Re: Question about Basis SetsMarcel SwartMonday, 18 August
Re: Question about Basis SetsStan van GisbergenMonday, 18 August
Question about Basis SetsSebasMonday, 18 August
Re: optmize the excited state structureMichael AtanasovThursday, 14 August
Postdoctoral Position in Winnipeg, Manitoba, CanadaH. Georg SchreckenbachWednesday, 13 August
optmize the excited state structurecslinWednesday, 13 August
TDDFT with BandDr Adam BridgemanTuesday, 12 August
RE: Question about TDDFTkiran boggavarapuTuesday, 12 August
Re: Question about TDDFTCharles Edwin WebsterTuesday, 12 August
RE: Question about TDDFTLi, JunTuesday, 12 August
(no subject)Mariela FinettiTuesday, 12 August
Re: which is the closest XC functional to BLYP in Gaussian98Marcel SwartTuesday, 12 August
Question about TDDFTYinghua ShenTuesday, 12 August
(no subject)Theodoor de JongMonday, 11 August
(job) Senior Drug Discovery Applications Scientist - New YorkWork Wonders StaffingFriday, 8 August
Gradient is not reproducedMasroor AhmadThursday, 7 August
Organic anions and diffuse functionsJason DAcchioliThursday, 7 August
Re: Orbital localizationJochen AutschbachTuesday, 29 July
COSMO and FRAGMENTS APPROACHEls van BesienFriday, 25 July
Orbital localizationNuno A. G. BandeiraWednesday, 23 July
BLYP functional in ADFIrina NovozhilovaTuesday, 15 July
FRAGMENTS APPROACHEls van BesienTuesday, 15 July
Re: occupationNuno A. G. BandeiraFriday, 11 July
RE: occupationLi, JunFriday, 11 July
RE: kfopvr: Attempt to open unknown variable :ALBERT POATER TEIXIDORWednesday, 9 July
Re: occupationLuo YiWednesday, 9 July
occupationdwyuan_at_email.domain.hiddenWednesday, 9 July
RE: HOMO-LUMO gapLi, JunThursday, 3 July
HOMO-LUMO gapdwyuan_at_email.domain.hiddenThursday, 3 July
HOMO-LUMO gapdwyuan_at_email.domain.hiddenThursday, 3 July
Hessian UpdateMasroor AhmadWednesday, 2 July
FOURTH POINT NOT FOUNDEls van BesienWednesday, 2 July
kfopvr: Attempt to open unknown variable : qscal_AAndrey V. TutukinTuesday, 1 July
Re: Ovlbas keyStan van GisbergenTuesday, 1 July
Re: Restart an incomplete optimizationLuo YiTuesday, 1 July
Restart an incomplete optimizationYubo FanTuesday, 1 July
RE: adf geometry transformationLi, JunMonday, 30 June
Re: adf geometry transformationNuno A. G. BandeiraMonday, 30 June
Re: adf geometry transformationOlivier VisserMonday, 30 June
archive publicOlivier VisserMonday, 30 June
adf geometry transformationYubo FanMonday, 30 June
Ovlbas keyNuno A. G. BandeiraMonday, 30 June
MAPPING FAILED - errorEls van BesienMonday, 30 June
basis set errorHerr SonnenbergFriday, 27 June
Re: Problems with ADF2003.01Stan van GisbergenMonday, 23 June
Re: Problems with ADF2003.01Drew McCormackMonday, 23 June
Problems with ADF2003.01Teresa BarriusoMonday, 23 June
Change to the ADF-LIST archive: public and searchable!Olivier VisserFriday, 20 June
hexagonal cells- BANDMANUEL PEREZ JIGATOTuesday, 17 June
information from RESPONSE part in BANDMANUEL PEREZ JIGATOMonday, 16 June
warning messageMANUEL PEREZ JIGATOFriday, 13 June
Ghost atoms for vacancies in solidsMANUEL PEREZ JIGATOFriday, 13 June
Re: BSSE and relativistic optionsangelo vargasFriday, 13 June
Re: BSSE and relativistic optionsJochen AutschbachThursday, 12 June
Re: k-points of full BZPaul L. de BoeijWednesday, 11 June
a different bug in BAND response calculations (tcdft)MANUEL PEREZ JIGATOWednesday, 11 June
Full set of K points in bandSerguei PatchkovskiiTuesday, 10 June
Re: Archive OnlineJason DAcchioliTuesday, 10 June
QZ4P basis for BANDMANUEL PEREZ JIGATOTuesday, 10 June
Archive OnlineOlivier VisserTuesday, 10 June
TD_CDFT in BAND/ADFPaul L. de BoeijTuesday, 10 June
Re: warning message running BANDOlivier VisserTuesday, 10 June
Re:Marcel SwartTuesday, 10 June
Maximum memory exceeded problemReinaldo Pis DiezMonday, 9 June
OCCUPATIONS data blockAnas NatshehSunday, 8 June
Re: warning message running BANDMANUEL PEREZ JIGATOMonday, 9 June
Re: warning message running BANDRoar A. OlsenFriday, 6 June
comment on accuracy parameter in BAND input fileMANUEL PEREZ JIGATOFriday, 6 June
Re: warning message running BANDMANUEL PEREZ JIGATOFriday, 6 June
slow calculationsAlessandro BagnoFriday, 6 June
Re: warning message running BANDRoar A. OlsenThursday, 5 June
warning message running BANDMANUEL PEREZ JIGATOThursday, 5 June
Re: Athlon XP or P4?Stan van GisbergenTuesday, 3 June
file-space estimate for BAND at runtimeMANUEL PEREZ JIGATOTuesday, 3 June
Wanted: Troublesome geometry optimizationsDrew McCormackTuesday, 3 June
Re: Athlon XP or P4?Drew McCormackTuesday, 3 June
BSSE and relativistic optionsangelo vargasTuesday, 3 June
Athlon XP or P4?Alex AngerhoferTuesday, 3 June
BSSE and relativistic optionsangelo vargasTuesday, 3 June
TDDFT checkupsMANUEL PEREZ JIGATOFriday, 30 May
restart of TDDFT with BAND (not ADF)MANUEL PEREZ JIGATOFriday, 30 May
mass email asking for help, if not interested, please delete itYinghua ShenThursday, 29 May
OCCUPATIONS keywordJason DAcchioliTuesday, 27 May
Re: file format convertingMarcel SwartFriday, 23 May
Re: problems with epr of large systemsAlex AngerhoferFriday, 23 May
Re: problems with epr of large systemsSerguei PatchkovskiiFriday, 23 May
Re: problems with epr of large systemsMarcel SwartFriday, 23 May
problems with epr of large systemsAlex AngerhoferThursday, 22 May
Re: steep 1s basis setsErik van LentheFriday, 23 May
steep 1s basis setsKris HarrisThursday, 22 May
Re:Anas NatshehWednesday, 21 May
Re: external potentialSerguei PatchkovskiiWednesday, 21 May
Re:Marcel SwartWednesday, 21 May
(no subject)C.A.SamsWednesday, 21 May
external potentialkatrin spiegelWednesday, 21 May
epsfitRauzy CédrickMonday, 19 May
Re: Spin orbit calculation, SFO MO coefficients?Jochen AutschbachThursday, 15 May
Re: Spin orbit calculation, SFO MO coefficients?Nuno A. G. BandeiraWednesday, 14 May
Re: Spin orbit calculation, SFO MO coefficients?Erik van LentheWednesday, 14 May
Re: Spin orbit calculation, SFO MO coefficients?Marcel SwartTuesday, 13 May
Spin orbit calculation, SFO MO coefficients?Pio BaettigTuesday, 13 May
Re: error in PolyheMarcel SwartMonday, 12 May
error in PolyheEspen TangenSunday, 11 May
ADF failure in a spin-orbit calc.Alessandro BagnoMonday, 5 May
about oscillator strength of singlet to triplet by TDDFTwang xiaojingSunday, 4 May
How to caculate frequencies in BAND?zmx\(fjirsm\)Tuesday, 29 April
Total charge densitydwyuan_at_email.domain.hiddenSaturday, 19 April
ADF ProblemPatrick CrewdsonFriday, 11 April
chi and epsilon in BAND TDDFTSerguei PatchkovskiiWednesday, 9 April
Re: ESR A-tensor benchmarking?Jochen AutschbachWednesday, 9 April
Re: ESR A-tensor benchmarking?Erik van LentheWednesday, 9 April
electrostatic potential for excited states ?Lamine MadjetTuesday, 8 April
ESR A-tensor benchmarking?Jason DAcchioliSaturday, 5 April
Coordinates in Restrt fileMasroor, Ahmad BangeshThursday, 3 April
Date: Wed, 26 Mar 2003 14:10:07 +0100Masroor, Ahmad BangeshWednesday, 26 March
Segmentation faultMasroor, Ahmad BangeshMonday, 24 March
Re: ADF 2003 Windows + CygwinErik van LentheMonday, 24 March
ADF 2003Nuno A. G. BandeiraSunday, 23 March
scaling of BANDHans VansweeveltThursday, 20 March
Re: structure formate convertorangelo vargasWednesday, 19 March
rdt21Karine CostuasWednesday, 19 March
Re: segmentation fault on linuxmihail atanasovTuesday, 18 March
segmentation fault on linuxHans VansweeveltTuesday, 18 March
parallel rundwyuan_at_email.domain.hiddenMonday, 17 March
requirements for BANDHans VansweeveltFriday, 14 March
Re: Excitation energiesStan van GisbergenFriday, 14 March
Excitation energiesMichael PatzschkeThursday, 13 March
structure formate convertorAnas NatshehMonday, 10 March
Excitation energies for large molecules ?Lamine MadjetThursday, 6 March
Job announcementPaul L. de BoeijTuesday, 4 March
Re: zero vector in R3ANGLswart_at_email.domain.hiddenMonday, 10 March
zero vector in R3ANGLMasroor, Ahmad BangeshMonday, 10 March
Unknown Error messageHerr SonnenbergFriday, 7 March
Re: Fixing atoms in cartesian and internal spaceMichael SethWednesday, 26 February
Re: Re: Fixing atoms in cartesian and internal spaceTimm EssigkeWednesday, 26 February
Re: Re: Fixing atoms in cartesian and internal spaceSerguei PatchkovskiiWednesday, 26 February
Re: Fixing atoms in cartesian and internal spaceTimm EssigkeWednesday, 26 February
Fixing atoms in cartesian and internal spaceTimm EssigkeWednesday, 26 February
Fixing atoms in cartesian and internal spaceTimm EssigkeWednesday, 26 February
PostDoctoral PositionMarie-Liesse DOUBLETTuesday, 18 February
nmr calculationsAlessandro BagnoFriday, 21 February
List of all MOsMaximiliano SegalaTuesday, 18 February
Vacancies for two Ph.D. students f/m at VU, AmsterdamMatthias BickelhauptTuesday, 18 February
Fwd: PDF position in TD-DFT at CalgaryTom ZieglerSunday, 9 February
Re: ADF basis-setSerguei PatchkovskiiWednesday, 5 February
Natural Bond Orbital analysisNuno A. G. BandeiraWednesday, 5 February
EU postdoc fellowship with SCM and Baerends Theoretical Chemistry groupStan van GisbergenWednesday, 5 February
Re: ADF basis-setErik van LentheWednesday, 5 February
Re: ADF basis-setMarcel SwartWednesday, 5 February
ADF basis-setMichael PatzschkeWednesday, 5 February
thank you for replyxu gangTuesday, 4 February
Re: Time-Dependent DFT NomenclatureStan van GisbergenTuesday, 4 February
Time-Dependent DFT NomenclatureMichael DrummondTuesday, 4 February
Phenyl rings in PPhxR3-x complexesThomas GilbertWednesday, 29 January
Re: Questions about comparing excited state energiesSerguei PatchkovskiiFriday, 24 January
Questions about comparing excited state energiesMichael DrummondFriday, 24 January
heterogenous clustersWadepohlTuesday, 21 January
Re: What limited ADF one job/one time?Fred YouhanaieMonday, 20 January
Re: What limited ADF one job/one time?Marcel SwartFriday, 17 January
Re: What limited ADF one job/one time?Olivier VisserMonday, 20 January
Memory troubleEspen TangenFriday, 17 January
What limited ADF one job/one time?zmx(fjirsm)Friday, 17 January
question about lam/mpi and adfzmx(fjirsm)Thursday, 16 January
Re: ADF runs VERY slow on dual Athlon box.Marcel SwartFriday, 10 January
RE: ADF runs VERY slow on dual Athlon box.Li, JunFriday, 10 January
ADF runs VERY slow on dual Athlon box.Tris YoungsFriday, 10 January
line 209: 5551 Broken pipechiaraFriday, 20 December
Quantum Inorganic Chemistry Conference, April 2003, York, UKStan van GisbergenTuesday, 17 December
Re: BAD FITErik van LentheTuesday, 17 December
Re: BAD FITErik van LentheTuesday, 17 December
BAD FITXaviThursday, 12 December
deuterium shieldingsH. Georg SchreckenbachWednesday, 11 December
Re: Isotopic shifts in shielding tensorsSerguei PatchkovskiiWednesday, 11 December
(no subject)owner-adf-list_at_email.domain.hiddenWednesday, 11 December
Re: intrapolation errorMarcel SwartTuesday, 3 December
intrapolation errorKatrin SpiegelTuesday, 3 December
Re: ADF List:Block Size too smallMarcel SwartFriday, 29 November
ADF List:Block Size too smallGrant AndersonFriday, 29 November
Computational/theoretical chemistry PostDoc or Ph.D. student positions availableJochen AutschbachWednesday, 27 November
ADF and MolekelStan van GisbergenFriday, 22 November
MolekelNuno A. G. BandeiraFriday, 22 November
SCM advice: COSMO calculations on symmetric moleculesStan van GisbergenFriday, 22 November
Fwd: BOUNCE adf-list@scm.com: Non-member submission from [Jochen Autschbach <jochen@chemie.uni-erlangen.de>]Olivier VisserThursday, 21 November
internal failure STEINKristian OlsenTuesday, 19 November
How to improve ADF performance on modern supercomputersStan van GisbergenThursday, 14 November
Re: To: adf-list@scm.comMarcel SwartMonday, 11 November
(no subject)Yinghua ShenSaturday, 9 November
Re: Optimization in S_4 symmetryStan van GisbergenFriday, 8 November
Re: QM/MM calculation of light actinides and lanthanidesMarcel SwartFriday, 8 November
QM/MM calculation of light actinides and lanthanidestxyangFriday, 8 November
S_4 symmetryAndrey V. TutukinWednesday, 6 November
Re: ADF optimization with multiple minimaStan van GisbergenWednesday, 6 November
(no subject)Dora SousaMonday, 4 November
(no subject)Yinghua ShenSunday, 3 November
problemNathalie AugerMonday, 28 October
modifystartpotential helpIrina NovozhilovaFriday, 25 October
questionNathalie AugerMonday, 28 October
Post-Doc position in KyotoIsao TANAKAThursday, 10 October
STOP RECEIVED FROM...Timm EssigkeThursday, 10 October
postdoc position availablemike drewWednesday, 9 October
Need some help with ADFEspen TangenTuesday, 8 October
Total Energy & PotentialsMichael PatzschkeMonday, 30 September
overlap of SFOWei HaiyanMonday, 30 September
densfWei HaiyanSunday, 29 September
RE : ASF programrauzy cedrickWednesday, 25 September
ASF programGlen Akibo-BettsWednesday, 25 September
Multiplet calculations !lotfi BelkhiriTuesday, 24 September
error in TDDFTkiran boggavarapuTuesday, 24 September
(no subject)Michael AtanasovFriday, 20 September
a questionWei HaiyanFriday, 20 September
about MULLIKEN analysis in BNADKe, X.Friday, 13 September
Dangerous behavior of rm command on recent Linux distributionsStan van GisbergenFriday, 13 September
Re: relativistic multiplet statesErik van LentheWednesday, 11 September
relativistic multiplet statesGlen Akibo-BettsTuesday, 10 September
Build your own diffuse basis and fit sets for ADFStan van GisbergenMonday, 9 September
More on diffuse basis setsAlessandro BagnoFriday, 6 September
Re: Fit Sets for diffuse basis setsStan van GisbergenThursday, 5 September
Fit setsCatharine EsterhuysenThursday, 5 September
Bug in point charge treatment of ADFStan van GisbergenTuesday, 27 August
Problematic Z-matrix geometry optimizations in ADFStan van GisbergenFriday, 23 August
Re: poin chargeKirk FeindelTuesday, 13 August
poin chargeLuo YiMonday, 12 August
NMR shift calculationFran StephensTuesday, 6 August
Beta release of PDB2ADFMarcel SwartMonday, 5 August
Re: ADF bug needs urgent fixingMarcel SwartSaturday, 3 August
ADF bug needs urgent fixingRob DeethSaturday, 3 August
wrong nr removedIrina NovozhilovaSaturday, 3 August
Fractional Occupationkiran boggavarapuThursday, 1 August
Re: ZORA basis sets for n-rel calculations?Erik van LentheWednesday, 31 July
Re: Meaning of "unrestricted" in spin-orbit calculations?Erik van LentheWednesday, 31 July
Re: lone pairs (LP) in QMMM?Marcel SwartFriday, 26 July
Re: END FOUND WITHOUT PRECEDING BLOCK KEYMarcel SwartFriday, 26 July
END FOUND WITHOUT PRECEDING BLOCK KEYangelo vargasFriday, 26 July
lone pairs (LP) in QMMM?Pierre KennepohlThursday, 25 July
adf-list archive?M.G. MalottTuesday, 23 July
Re: QMMM problemMarcel SwartTuesday, 23 July
Re: ADFcompil/PGF90Marcel SwartTuesday, 23 July
RE: ADFcompil/PGF90ALBERT POATER TEIXIDORFriday, 19 July
QMMM problemALBERT POATER TEIXIDORFriday, 19 July
ZORA basis sets for n-rel calculations?H. Georg SchreckenbachWednesday, 17 July
Help on an ADF errorAntonio AramburuSaturday, 13 July
ADF2002.02, ADFview and Windows versionStan van GisbergenFriday, 12 July
vertical ionization potentials for open-shellkiran boggavarapuTuesday, 9 July
ADFcompil/PGF90Henry ChermetteTuesday, 9 July
adfrom on os xArjun MendirattaMonday, 8 July
Meaning of "unrestricted" in spin-orbit calculations?Serguei PatchkovskiiWednesday, 3 July
Transition Dipole Moments!kiran boggavarapuTuesday, 18 June
Re: g tensor, bad eta integralsErik van LentheWednesday, 12 June
g tensor, bad eta integralsGunnar JeschkeMonday, 10 June
Cr ZORA(V) and ADF 2000.02Kirk FeindelTuesday, 11 June
Computational Chemistry position, University of Girona, SpainMiquel Duran i PortasThursday, 6 June
wrong order of occupied MOSabri MessaoudiMonday, 27 May
Re: esrDucéré Jean-MarieFriday, 24 May
(pas d'objet)Ducéré Jean-MarieFriday, 24 May
excited state optmizationkiran boggavarapuThursday, 23 May
(no subject)kiran boggavarapuThursday, 23 May
Grad student and postdoc positions, Montreal QCH. Georg SchreckenbachThursday, 23 May
esrDucéré Jean-MarieThursday, 23 May
timer error from the EXCITATION modulePascal BouletFriday, 17 May
Handling ascii TAPE41 files --> SummaryReinaldo Pis DiezThursday, 16 May
Re: (ZORA) basis sets in ADFErik van LentheFriday, 17 May
(ZORA) basis sets in ADFH. Georg SchreckenbachThursday, 16 May
help with fragmentsGlen Akibo-BettsTuesday, 30 April
Re: occupation in error: sopt1Jochen AutschbachMonday, 29 April
Handling ascii TAPE41 filesReinaldo Pis DiezFriday, 10 May
gatenqDucéré Jean-MarieMonday, 13 May
ADF2002 for Mac OS X and Sun, ADF brochure availableStan van GisbergenFriday, 10 May
RE: Errors in Relativistic CalculationLi, JunTuesday, 7 May
Errors in Relativistic CalculationWilliam J Delfs Tuesday, 7 May
COSMOWenge HanFriday, 3 May
Project Studentship AvailableStuart MacgregorTuesday, 30 April
occupation in error: sopt1David BryceMonday, 29 April
Re: ADF UtilitiesAndrey V. TutukinThursday, 25 April
ADF UtilitiesAndrey V. TutukinTuesday, 23 April
RAMAN intensities from RESPONSE, cont.William J Delfs Monday, 22 April
RAMAN Intensitities from RESPONSEWilliam J Delfs Sunday, 21 April
Postdoct positionJosep Maria PobletThursday, 18 April
adf: speed w/linuxWadepohlThursday, 18 April
Re: density from spin-orbitErik van LentheThursday, 18 April
adfrom segfaults on recent debian linuxChristian AnthonWednesday, 17 April
Q_1Bohdan AndriyevskyMonday, 15 April
Q_1Bohdan AndriyevskyMonday, 15 April
density from spin-orbitStener MauroThursday, 11 April
Re: ADF 2002 EPR/NMR programMarcel SwartThursday, 28 March
ADF 2002 EPR/NMR programGunnar JeschkeThursday, 28 March
ADF VisualizerJayalakshmiWednesday, 27 March
EPR/NMRGunnar JeschkeThursday, 28 March
Re: CIO_ERROR, using RESPONSEMarcel SwartMonday, 25 March
CIO_ERROR, using RESPONSEChristophe JardinMonday, 25 March
SORXR failure in a large frequency runMichael DrummondThursday, 21 March
ADF news from SCMStan van GisbergenWednesday, 20 March
QM-MM error in 2002.01SZ KnottenbeltWednesday, 20 March
Some troubleEspen TangenWednesday, 20 March
PhD studentship availablejohn mcgradyMonday, 18 March
(no subject)kiran boggavarapuThursday, 14 March
Installation successKris HarrisTuesday, 12 March
ADF 2002.01 - TclTk problemOlivier VisserTuesday, 12 March
viewing results of freq. calcRhonda TorresMonday, 11 March
Installation of ADF 2002.01Kris HarrisMonday, 11 March
new release ADF2002 now availableStan van GisbergenFriday, 8 March
T41 file/molekelAlbert PoaterMonday, 11 March
T41 file/molekelAlbert PoaterMonday, 11 March
exchange correlation potentialkiran boggavarapuSunday, 10 March
ELF from ADFIrina NovozhilovaThursday, 7 March
About pkf and dmpkfAngel MAÑANES PEREZWednesday, 6 March
Parallel runs with ADFKris HarrisWednesday, 6 March
Re: Parallel runs with ADFOlivier VisserSunday, 3 March
Parallel runs with ADFKris HarrisSaturday, 2 March
ADF-binary + ADFROM = ?Tor JohansenThursday, 28 February
Locally Dense Basis SetsKirk FeindelWednesday, 27 February
ADF LIST: count/projection error in IRC runMichael PalmerMonday, 25 February
SpinOrbitAndrey V. TutukinMonday, 25 February
construction of atomic orbitalsIrina NovozhilovaFriday, 22 February
formatted t41 file.Dave PriceFriday, 22 February
Post-doctoral positionMiquel SolàFriday, 22 February
Overlap Matrix and Hamiltonian MatrixHao WangTuesday, 19 February
coordinate dependent optimization?Sindre LillehaugMonday, 18 February
Re: Analytical second derivatives.Serguei PatchkovskiiMonday, 18 February
Re: Total EnergyMarcel SwartMonday, 18 February
Total EnergyMaximiliano SegalaMonday, 18 February
WARNING: not all arrays were delocatedIrina NovozhilovaMonday, 18 February
Analytical second derivatives.Andrey V. TutukinMonday, 18 February
Re: very small BlocksizeMarcel SwartThursday, 14 February
very small BlocksizeIrina NovozhilovaWednesday, 13 February
NICSWadepohlWednesday, 13 February
spin orbit & gradientsDr. Peter BurgerTuesday, 12 February
Installation of ADFPLTKris HarrisTuesday, 12 February
EPR parameters using ADF packageAdrian R. JaszewskiFriday, 8 February
Geometry optimizationsAlessandro BagnoMonday, 4 February
photoelectrons calculationsMaximiliano SegalaWednesday, 30 January
Re: information on QMMM with ADFMarcel SwartWednesday, 30 January
information on QMMM with ADFGianluca CroceWednesday, 23 January
Solvent effectsDe Vito David (DIP)Sunday, 23 December
Errorenous messageDe Vito David (DIP)Friday, 28 December
Re: NMR symmetry problemErik van LentheThursday, 20 December
Chemical/Biological Modeling Position AvailableSEMPERBA_at_email.domain.hiddenThursday, 20 December
Re: Two questions on the NMR moduleSerguei PatchkovskiiTuesday, 18 December
Two questions on the NMR moduleAlessandro BagnoTuesday, 18 December
contour plots of orbital densitiesAngel MAÑANES PEREZFriday, 14 December
ADF on SMP machinesOlivier VisserFriday, 14 December
Information from SCM for ADF usersStan van GisbergenThursday, 13 December
Re: atom calculationsSerguei PatchkovskiiThursday, 13 December
Postdoctoral Position in Computational ChemistryRobert StrangerFriday, 14 December
atom calculationskiran boggavarapuThursday, 13 December
(no subject)kiran boggavarapuThursday, 13 December
Getting ADF to work in SMP mode (2 processors on one machine)Dave PriceThursday, 13 December
PhD student / post-doc position availableLaurens SiebbelesMonday, 10 December
Re: CIO_ERROR cio_llwrite: lseek failed (TAPE10,fd=6,rec=524203)Marcel SwartSaturday, 8 December
CIO_ERROR cio_llwrite: lseek failed (TAPE10,fd=6,rec=524203)David BryceSaturday, 8 December
ZORA NMR shieldingsDavid BryceThursday, 6 December
PDF in theoretical modeling of olefin polymerization catalystsTom ZieglerMonday, 3 December
Delta-SCF for excited stateskiran boggavarapuFriday, 30 November
LB94 key word - abrupt ending!kiran boggavarapuWednesday, 28 November
Re: Cu2+ and ADFRobert DeethFriday, 23 November
Problems with Cu2+ and Ag2+Antonio AramburuWednesday, 21 November
Geometry optimisation problemDe Vito David (DIP)Wednesday, 21 November
ADF2001 ?Dave PriceFriday, 16 November
bad fitIrina NovozhilovaThursday, 15 November
ADFJolly_George_at_email.domain.hiddenThursday, 15 November
Transition Dipole Moments!kiran boggavarapuTuesday, 13 November
vacancies at VU, AmsterdamEvert Jan BaerendsTuesday, 13 November
Post-doctoral positionsTom ZieglerWednesday, 7 November
Re: ESRErik van LentheMonday, 5 November
Re: ESRKyung-Bin ChoMonday, 5 November
ESRWadepohlMonday, 5 November
freqLuo YiFriday, 2 November
Hessian in TAPE21Sindre LillehaugMonday, 29 October
Re: Problems using BANDMichael SethFriday, 26 October
Re: Problems using BANDMarcel SwartFriday, 26 October
Problems using BANDAntonio AramburuFriday, 26 October
compiling ADFOlivier VisserMonday, 22 October
Re: compiling ADF on linuxJochen AutschbachMonday, 15 October
Re: compiling ADF on linuxSerguei PatchkovskiiSunday, 14 October
Re: compiling ADF on linuxDrew McCormackSunday, 14 October
Re: compiling ADF on linuxSerguei PatchkovskiiMonday, 15 October
Re: compiling ADF on linuxDrew McCormackMonday, 15 October
adf & molekelWadepohlTuesday, 16 October
Re: compiling ADF on linuxCarlos PereiraMonday, 15 October
Re: compiling ADF on linuxCarlos PereiraSunday, 14 October
compiling ADF on linuxKris HarrisSunday, 14 October
mailing list archiveKris HarrisSunday, 14 October
ADF in the FreeBSD OSMaximiliano SegalaMonday, 1 October
SORRYValentina VetereThursday, 20 September
(no subject)Valentina VetereThursday, 20 September
deuteration shifts on vibrational frequenciesalejandropardo_at_email.domain.hiddenFriday, 31 August
Problem w Geom. Opt. using ADFDaniel BoziFriday, 17 August
excited-state calcs in ADFIrina NovozhilovaThursday, 16 August
New ADF user..Demetrio Antonio da Silva FilhoThursday, 16 August
unrestricted fragment fatal?xianghuai wangWednesday, 15 August
Re: Convergence and Integration]fan hongjunTuesday, 7 August
CIO_error againMeike ReinholdSaturday, 28 July
Convergence and Integrationxianghuai wangTuesday, 7 August
Mime-Version: 1.0Jon CooneyThursday, 2 August
ADFROMJonathan McMasterWednesday, 25 July
GframeSymmetrizedbryceTuesday, 24 July
Re: Frequencies in ADF+COSMO -> SummaryCory PyeWednesday, 11 July
Re: QMMM, electrostatic couplingMarcel SwartWednesday, 11 July
Frequencies in ADF+COSMO -> SummaryReinaldo Pis DiezTuesday, 10 July
QMMM, electrostatic couplingGunnar JeschkeWednesday, 11 July
Computer System Manager PositionlandisThursday, 5 July
restart job errorangelo vargasFriday, 29 June
Frequencies in ADF+COSMOReinaldo Pis DiezThursday, 28 June
Re: EFG tensorsErik van LentheThursday, 28 June
excited state calculationsIrina NovozhilovaWednesday, 27 June
Re: EFG tensorsAlex AngerhoferWednesday, 27 June
EFG tensorsdbryceWednesday, 27 June
PhD in Computational ChemistryDr R J DeethThursday, 21 June
excited-state calcs in ADFIrina NovozhilovaThursday, 14 June
help with an ADF example fileIrina NovozhilovaWednesday, 13 June
bbsrc-funded postdoctoral positionJohn McGradyWednesday, 23 May
Hello!ÑîÐÂÕ÷Wednesday, 23 May
ADF-LIST [Fwd: unrestricted calculations-output]AngelaTuesday, 15 May
unrestricted calculations-outputAngelaFriday, 11 May
Re: frequencies for isotopically substituted molecule?Marcel SwartFriday, 11 May
frequencies for isotopically substituted molecule?Mark SaeysFriday, 11 May
(no subject)Dr. Hatice CanFriday, 27 April
Re: ADF2K convergenceChris DelfsFriday, 27 April
RE: ADF2K convergenceTom WooThursday, 26 April
Re: ADF2K convergenceLuigi CavalloThursday, 26 April
optimization problemsAntonio AramburuThursday, 26 April
ADF2K convergenceDr R J DeethWednesday, 25 April
RE: Does anybody use parallel adf on linux?Marcel SwartWednesday, 25 April
RE: Does anybody use parallel adf on linux?Tom WooWednesday, 25 April
RE: Does anybody use parallel adf on linux?Thomas A. SpragginsTuesday, 24 April
Optimization problemsLuigi CavalloTuesday, 24 April
Does anybody use parallel adf on linux?huxiangqian_at_email.domain.hiddenTuesday, 24 April
Omitting atomic orbitalsEmma O'GradyMonday, 23 April
Re: Response output + DISPERStan van GisbergenWednesday, 11 April
Response outputDave PriceMonday, 9 April
Re: Number of variablesJochen AutschbachTuesday, 27 March
Re: Number of variablesMarcel SwartTuesday, 27 March
Number of variablesbhernan_at_email.domain.hiddenTuesday, 27 March
DFT-ESR marker errorSushilla KnottenbeltTuesday, 27 March
Re: QM/MM error 2- anyone know?xhwanWednesday, 21 March
Re: QM/MM error 2- anyone know?Marcel SwartTuesday, 20 March
QM/MM error 2- anyone know?Dave PriceTuesday, 20 March
Re: ADF with MPI on a Linux ClusterSerguei PatchkovskiiThursday, 15 March
ADF with MPI on a Linux ClusterMatthias UllmannWednesday, 14 March
summary: accuracy of frequencies?Georg SchreckenbachTuesday, 13 March
ADF-List: RESP chargesChristian StadlerFriday, 2 March
COSMO+Slaterdeterminant combination in ADF (runtime problem)Latevi Max LAWSON DAKUThursday, 1 March
Re: success with adfpltHans Martin SennFriday, 23 February
success with adfpltDave PriceFriday, 23 February
problem with compiling adfpltDave PriceTuesday, 20 February
Bert te Velde is leaving SCMStan van GisbergenMonday, 19 February
ADFPLT program. Is SCM still in business now Bert has gone?Dave PriceMonday, 19 February
Re: accuracy of frequencies?Jun LiThursday, 15 February
accuracy of frequencies?Georg SchreckenbachThursday, 15 February
Restart Key WordsDonghai.Sun_at_email.domain.hiddenSaturday, 10 February
Pvm/adf problem on SGI Origin2000Markus MetzSaturday, 3 February
SORXR errorsSZ KnottenbeltMonday, 22 January
NBO analysisHenry ChermetteFriday, 19 January
(no subject)Samia KAHLALMonday, 8 January
Re: ADF performance on a Pentium III PCDr R J DeethThursday, 14 December
libpvm [xxxxx]: pvmbeatask() pvmd didn't validate itselfuddin_at_email.domain.hiddenTuesday, 12 December
Re: ADF performance on a Pentium III PCGunnar JeschkeTuesday, 12 December
Date: Tue, 12 Dec 2000 12:50:10 +0100fanWednesday, 13 December
hirshfield chargesValentina VetereWednesday, 13 December
PhD ScholarshipRobert StrangerWednesday, 13 December
Re: ADF performance on a Pentium III PCStan van GisbergenTuesday, 12 December
ADF performance on a Pentium III PCLouwen, J. (Jaap)Monday, 11 December
Re: Lanthanide calculationsJun LiThursday, 7 December
Lanthanide calculationsDave PriceSaturday, 20 May
pvm 3.3.11 + loadleveler on IBM/SP2Ulrich SennWednesday, 6 December
redirection of TAPE* filesMeike ReinholdTuesday, 5 December
adf-2000.02 + pvm 3.3.11 + loadleveler on IBM/SP2Ulrich SennTuesday, 5 December
basis and fit setF. Lelj Garolla di BardMonday, 4 December
New ADF utilities and Bader's charge density analysis softwareCarles Bo JaneWednesday, 29 November
NMR Calculation with Zora Basisboris le guennicTuesday, 28 November
Problem compiling ADFrom99 on SGIDave PriceMonday, 13 November
Re: Freq visualisation?Carles Bo JaneFriday, 10 November
Re: Freq visualisation?Carles Bo JaneFriday, 10 November
ADF ErrorStuart MacgregorFriday, 10 November
Re: Freq visualisation?Stuart MacgregorFriday, 10 November
Freq visualisation?Dave PriceFriday, 10 November
Bond orders with ADF?Tom WooMonday, 6 November
(no subject)xhwanTuesday, 31 October
Post doc in Inorganic Computational ChemistryDr R J DeethMonday, 16 October
(no subject)xhwanWednesday, 11 October
Pt basis set with polarisation functionsMeike ReinholdFriday, 6 October
Re:Serguei PatchkovskiiThursday, 28 September
cio errors in ADFStan van GisbergenThursday, 28 September
(no subject)Karine COSTUASThursday, 28 September
Electron smearingEwald PauwelsTuesday, 26 September
CIO_ERROREwald PauwelsWednesday, 20 September
Re: Reply ZoraDave PriceWednesday, 20 September
Reply ZoragraciaWednesday, 20 September
ZoragraciaTuesday, 19 September
QM/MM hybrid potentialWenge HanTuesday, 22 August
Re: Excitation calculationMarcel SwartThursday, 17 August
Excitation calculationHege RyengThursday, 17 August
Third call : Minisymposium on DFT methods ( ADF )Dr. T. RaaskaWednesday, 2 August
Re: Parallel ADFSerguei PatchkovskiiTuesday, 11 July
Dissociation curves in AdfDr. Reinaldo Pis DiezTuesday, 11 July
Parallel ADFAngel Magnanes PerezTuesday, 11 July
(no subject)xhwanFriday, 7 July
Re: Level shift of ADF2.3 and ADF2000Christian StadlerFriday, 30 June
Level shift of ADF2.3 and ADF2000Wenge HanThursday, 29 June
Summary: Protonation energiesFrank Glahe AC-III C2-05-329 Tel.3747Friday, 23 June
Re: Protonation energiesLou NoodlemanWednesday, 21 June
Re: Protonation energiesLou NoodlemanWednesday, 21 June
Re: Protonation energiesSerguei PatchkovskiiTuesday, 20 June
RE: Protonation energiesFrank Glahe AC-III C2-05-329 Tel.3747Tuesday, 20 June
Re: Protonation energiesMarcel SwartTuesday, 20 June
Protonation energiesFrank Glahe AC-III C2-05-329 Tel.3747Monday, 19 June
Re: COSMOMarcel SwartTuesday, 6 June
Re: COSMODM ShermanTuesday, 6 June
COSMOG. Matthias UllmannFriday, 2 June
EPSRC-funded postdoc in computational chemistryJohn McGradyThursday, 25 May
ADF-Band questionStanislas RemyWednesday, 17 May
manipulating TAPE41 filesPierre KennepohlSunday, 30 April
Problem with optimization in ADF 1999.02 (GEOPNT)Francesca NunziFriday, 8 November
First call: Minisymposium on DFT methods ( ADF )Dr. T. RaaskaThursday, 20 April
PDF Positionziegler_at_email.domain.hiddenTuesday, 11 April
Postdoc position in computational chemistryRobert StrangerMonday, 10 April
for helpxhwanMonday, 10 April
logfilePhilip CoppensTuesday, 4 April
for Theory used in ADFxhwanFriday, 24 March
Re: CRYSTALsidoumou mohamedWednesday, 8 March
ADF ERRORjose graciaSunday, 7 November
Postdoctoral Position in Computational ChemistryRobert StrangerMonday, 6 March
a course how to use ADF ?Maija LahtelaThursday, 2 March
Posdoc, quantum chemistry, reaction mechanisums, Canada/JapanTomoo NukadaWednesday, 1 March
Warwick Univ: 1/2 day symposium on Comp. Chem. for TM systemsDr R J DeethThursday, 17 February
Re: g-tensor output formatErik van LentheThursday, 17 February
g-tensor output formatPat CarlWednesday, 16 February
CRYSTALsidoumou mohamedSaturday, 12 February
Re: Summary: visulisation programs for ADF1999Peter HoweMonday, 31 January
Summary: visulisation programs for ADF1999Dave PriceMonday, 31 January
SDF_ADF problem...Pierre KennepohlMonday, 31 January
EPSRC PhD studentship availableNik KaltsoyannisThursday, 27 January
PhD studentshipAntonio AramburuThursday, 27 January
PhD studentship availableVicenç BranchadellWednesday, 26 January
Error calculating NH3 frequenciesAlexei YakovlevWednesday, 26 January
PostDoc positionRodion V. BelosludovMonday, 24 January
(no subject)Rodion V. BelosludovMonday, 24 January
R: Visualisation of ADF1999 resultsFrancesco Lelj GarollaWednesday, 19 January
Frequencies after deuterationOle.Swang_at_email.domain.hiddenTuesday, 18 January
Visualisation of ADF1999 resultsDave PriceTuesday, 18 January
ghost orbitals with POSITIVE charges?Dave PriceTuesday, 21 December
NBO analysisRodion V. BelosludovFriday, 17 December
Ph. D. studentship in NorwayAbhik GhoshWednesday, 15 December
EPSRC project studentship with Dr Rob Deeth, U. of WarwickDR R J DEETHThursday, 16 December
EPSRC funded studentship at The University of YorkJohn McGradyWednesday, 15 December
broken symmetryKarine CostuasThursday, 2 December
Unrestricted calculationsRodion V. BelosludovTuesday, 9 November
ADF-LISTStanislas RemyMonday, 8 November
Re: Using relativistic core potentials in ghsot orbitals?Pascale MaldiviWednesday, 3 November
ESR g-tensorsPatrick CarlTuesday, 2 November
Re: Using relativistic core potentials in ghsot orbitals?Bert te VeldeFriday, 29 October
Using relativistic core potentials in ghsot orbitals?Dave PriceTuesday, 2 November
NPX TOO SMALLMarie-Liesse DoubletFriday, 29 October
adf-1999AngelaMonday, 18 October
Re: COSMOCory PyeFriday, 1 October
COSMOPatrick CarlWednesday, 29 September
MO visualizeDebasis SenguptaWednesday, 22 September
MPIJan-Willem HandgraafFriday, 20 August
BFAC parameter in SCF blockMika PorentoWednesday, 4 August
Something about the method to calculate interaction energies with ADFMika PorentoWednesday, 4 August
(no subject)Jean-Philippe BlaudeauFriday, 13 August
adf - memory problems?Meike ReinholdMonday, 2 August
(no subject)Rodion V.BelosloudovTuesday, 27 July
BSSE with heavy metal atoms (with core)Mark SaeysWednesday, 14 July
ADF99 ZORA error msgGeorg SchreckenbachFriday, 9 July
PDF positions availableziegler_at_email.domain.hiddenWednesday, 7 July
HelpRodion V.BelosloudovThursday, 8 July
bug in Cerius2/ADF module?Pierre KennepohlWednesday, 7 July
restarting a frequency calculation?Pierre KennepohlThursday, 1 July
Calculating BSSEMark SaeysFriday, 25 June
ADF-LISTStanislas RemyThursday, 24 June
TBMDSai-Cheong CHUNGFriday, 11 June
pb in reading * in irrep labelsHenry ChermetteFriday, 11 June
(no subject)Stanislas RemyWednesday, 26 May
ADF-LISTStanislas RemyWednesday, 26 May
Variational collapse ?Jun LIWednesday, 12 May
data file for Pt.4f (IV)Mark SaeysThursday, 6 May
Error: kfrdnr: Attempt to read too many realsMark SaeysWednesday, 5 May
Transition state procedure questions...Gregory A. LandrumWednesday, 21 April
ADF Error?Timothy LovellMonday, 19 April
Errormessage in spinorbit-runFrank GlaheSaturday, 17 April
Re: PVM problems on a Origin2000Omar StradellaFriday, 16 April
PVM problems on a Origin2000Roelant HarmsenFriday, 16 April
error messageJeroen van GestelWednesday, 14 April
problem with linear transitJeroen van GestelTuesday, 13 April
Program to visualize vibrationsDr. Reinaldo Pis DiezTuesday, 30 March
Summary: Constrains to Cartesian CoordinatesG. Matthias UllmannMonday, 15 March
Constrains to Cartesian CoordinatesG. Matthias UllmannMonday, 15 March
ADF on alpha_linuxleoThursday, 4 March
ADF on alpha_linuxleoWednesday, 3 March
Race condition in MPI ADF?Thomas A. SpragginsSaturday, 27 February
pentium_linux/ctc.o (summary)ElmerFriday, 26 February
pentium_linux/ctc.oElmerThursday, 25 February
NBX ERROR. HULLStefan PortmannThursday, 25 February
ppcbr4.dThomas A. SpragginsTuesday, 23 February
Re: Fout meldingDr JE McGradyThursday, 18 February
Problems with freq. calculationsReinaldo Pis DiezWednesday, 17 February
ADF and MPI.Christian JardineWednesday, 17 February
Fout meldingRoelant HarmsenTuesday, 16 February
Re: ADF and linuxDr JE McGradyFriday, 12 February
ADF2.3 on Linux tipsOlivier VisserThursday, 4 February
ADF compiling problems for Red Hat LinuxLuis VeirosWednesday, 3 February
(no subject)Alessandro BenciniFriday, 22 January
DPhil studentshipJohn McGradyThursday, 14 January
Postdoc positionmaria jose calhordaTuesday, 29 December
Portland FortranLuigi CavalloWednesday, 30 December
Gradients!Oystein EspelidMonday, 14 December
MPI Installation of ADFThomas A. SpragginsWednesday, 4 November
Restricted Calculation with Unpaired Electrons?Matthew A. LynnWednesday, 28 October
Re: ADF and linuxpedro lopesTuesday, 13 October
Quantum BioInorganic Chemistry (QBIC) '99Nik KaltsoyannisTuesday, 13 October
Re: ADF and linuxFabio MariottiTuesday, 6 October
ADF and linuxPAUL Jean-FrancoisTuesday, 6 October
Re: Parallel ADF on Linux/IntelGregory A. LandrumTuesday, 29 September
Parallel ADF on Linux/IntelDr. Peter BurgerTuesday, 29 September
Re: Linux & ADFReinaldo Pis DiezMonday, 20 July
Linux & ADFJochen AutschbachWednesday, 19 August
Preliminary InformationsAlessandro BenciniWednesday, 19 August
Re:Freq and ghostsFrank GlahTuesday, 18 August
Freq and ghostsOlivier CouronneMonday, 17 August
unwanted e-mailOlivier VisserMonday, 17 August
ADF and LinuxLuis Padilla-CamposThursday, 6 August
ADF and LinuxLuis Padilla-CamposThursday, 6 August
create modusElke HunstockWednesday, 5 August
subkey and subendRoelant HarmsenTuesday, 4 August
Symmetry of the orbitalsRoelant HarmsenFriday, 31 July
fragment files (2)Meike ReinholdTuesday, 28 July
calculations with fragments filesMeike ReinholdMonday, 27 July
ADF and MOLDEN: bug fixed.Fabio MariottiSaturday, 25 July
MOLDEN, ADF - BUG!!Fabio MariottiSaturday, 18 July
DENSF errorRoelant HarmsenThursday, 16 July
MOLDEN, ADF, ADFrom and Frequencies (New ADFrom)!Fabio MariottiWednesday, 15 July
ADF to Molden!Oystein EspelidTuesday, 14 July
Fragment-Files from older VersionsFrank GlahWednesday, 1 July
Fe clustersDavid WillockFriday, 26 June
Last Call for Papers - Canadian Symposium on Theoretical Chemldeng_at_email.domain.hiddenFriday, 26 June
Quantum BioInorganic Chemistry MeetingNik KaltsoyannisTuesday, 23 June
BAND examplesWilliam F. SchneiderFriday, 12 June
(from CCL):Barcelona, July 9th, Seminar on ADF ApplicationsOlivier VisserThursday, 11 June
list softwareOlivier VisserWednesday, 10 June

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