ADF-LIST Archive
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SubjectAuthor Date
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

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