ADF-LIST Archive
2002 by date

Search:
SubjectAuthor Date
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

This archive was generated by hypermail 2.2.0 : 2006-11-02 07:00:03 CET