ADF-LIST Archive
2005 by date

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SubjectAuthor Date
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 (王永)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 (王永)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 udmpkfma馻nesTuesday, 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 (王永)Tuesday, 23 August
Geometry optimization of ferrous-porphyrin system failed: WARNING: BAD FITYong Wang (王永)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 (王永)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 (王永)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

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