ADF-LIST Archive
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SubjectAuthor Date
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

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