CFOUR | Main / Recent Changes

Authors . . . May 16, 2023, at 03:18 PM by ?:
Contact . . . March 25, 2023, at 09:30 AM by MEH:
Impressum . . . March 25, 2023, at 09:30 AM by MEH:
Single-pointEnergyCalculations . . . March 25, 2023, at 09:22 AM by MEH:
CCModules . . . March 25, 2023, at 09:22 AM by MEH:
Support . . . January 15, 2023, at 12:29 PM by MEH:
GeneralHyperpolarizabilityCalculations . . . January 07, 2023, at 03:42 PM by MEH:
VerdetConstantCalculations . . . January 07, 2023, at 03:42 PM by MEH:
UnitaryCCEnergyCalculations . . . January 07, 2023, at 03:42 PM by MEH:
Two-configurationalSCFEnergyCalculations . . . January 07, 2023, at 03:42 PM by MEH:
Transition-stateSearchUsingAnalyticGradients . . . January 07, 2023, at 03:41 PM by MEH:
ThermodynamicPropertiesAtFiniteTemperature . . . January 07, 2023, at 03:41 PM by MEH:
SHGCalculations . . . January 07, 2023, at 03:41 PM by MEH:
RunningCalculationsOnAGrid . . . January 07, 2023, at 03:41 PM by MEH:
RelativisticCorrectionsToSecond-orderProperties . . . January 07, 2023, at 03:40 PM by MEH:
RelativisticCorrectionsToGeometries . . . January 07, 2023, at 03:40 PM by MEH:
RelativisticCorrectionsToFirst-orderProperties . . . January 07, 2023, at 03:40 PM by MEH:
RelativisticCorrectionsToEnergies . . . January 07, 2023, at 03:40 PM by MEH:
ReferenceFunction . . . January 07, 2023, at 03:40 PM by MEH:
RamanIntensitiesWithinAHarmonicForce-fieldCalculation . . . January 07, 2023, at 03:40 PM by MEH:
ORCalculations . . . January 07, 2023, at 03:40 PM by MEH:
Open-shellEnergyCalculationsUsingPSA-OrSR-CCMethods . . . January 07, 2023, at 03:40 PM by MEH:
Open-shellEnergyCalculationsUsingAUHFReference . . . January 07, 2023, at 03:40 PM by MEH:
OldFormatOfAnEntryInTheGENBASFile . . . January 07, 2023, at 03:39 PM by MEH:
NumericalCalculationOfHarmonicVibrationalFrequencies . . . January 07, 2023, at 03:39 PM by MEH:
NMRChemicalShiftCalculations . . . January 07, 2023, at 03:39 PM by MEH:
NewFormatOfAnEntryInTheGENBASFile . . . January 07, 2023, at 03:39 PM by MEH:
MRCCCalculations . . . January 07, 2023, at 03:39 PM by MEH:
Closed-shellRHFEnergyCalculations . . . January 07, 2023, at 03:39 PM by MEH:
CalculationsWithNon-standardIsotopes . . . January 07, 2023, at 03:38 PM by MEH:
CalculationsWithECPs . . . January 07, 2023, at 03:38 PM by MEH:
CalculationOfTheSOContributions . . . January 07, 2023, at 03:38 PM by MEH:
CalculationOfTheSDContribution . . . January 07, 2023, at 03:38 PM by MEH:
CalculationOfTheFrequency-DependentPolarizabilityTensor . . . January 07, 2023, at 03:38 PM by MEH:
CalculationOfTheFCContribution . . . January 07, 2023, at 03:38 PM by MEH:
CalculationOfStaticPolarizabilities . . . January 07, 2023, at 03:38 PM by MEH:
CalculationOfMagnetizabilityTensorAndRotationalG-Tensor . . . January 07, 2023, at 03:38 PM by MEH:
CalculationOfDBOC . . . January 07, 2023, at 03:38 PM by MEH:
Links . . . January 07, 2023, at 03:37 PM by MEH:
InterfaceToNEWTON-X . . . January 07, 2023, at 03:37 PM by MEH:
InterfaceToDIRAC . . . January 07, 2023, at 03:37 PM by MEH:
InstabilityAnalysisForRHFWavefunctions . . . January 07, 2023, at 03:37 PM by MEH:
HomePage . . . January 07, 2023, at 03:37 PM by MEH:
GeometryOptimizationsBasedOnSingle-pointEnergies . . . January 07, 2023, at 03:36 PM by MEH:
GeometryOptimizationsBasedOnAnalyticGradients . . . January 07, 2023, at 03:36 PM by MEH:
FormatOfECPDATAFile . . . January 07, 2023, at 03:36 PM by MEH:
First-orderPropertyCalculations . . . January 07, 2023, at 03:36 PM by MEH:
ExamplesForTheUseOfAdditivitySchemesAndBasis-setExtrapolations . . . January 07, 2023, at 03:36 PM by MEH:
ExamplesForExcited-stateCalculations . . . January 07, 2023, at 03:36 PM by MEH:
ExamplesForCalculationOfNuclearSpin-rotationConstants . . . January 07, 2023, at 03:35 PM by MEH:
ExamplesForCalculatingVibrationallyAveragedProperties . . . January 07, 2023, at 03:35 PM by MEH:
ExampleForAFrequencyCalculationUsingNon-standardIsotopes . . . January 07, 2023, at 03:35 PM by MEH:
EOM-CCCalculationsForIonizedStates . . . January 07, 2023, at 03:35 PM by MEH:
Brueckner-CCEnergyCalculations . . . January 07, 2023, at 03:33 PM by MEH:
Basis-setFileGENBAS . . . January 07, 2023, at 03:30 PM by MEH:
AnalyticCalculationOfHarmonicVibrationalFrequencies . . . January 07, 2023, at 03:30 PM by MEH:
Download . . . December 07, 2022, at 05:11 PM by MEH:
ListOfKeywordsInAlphabeticalOrder . . . July 03, 2022, at 09:38 AM by MEH:
Installation . . . May 21, 2022, at 08:46 AM by MEH:
QuantumChemicalMethods . . . May 14, 2022, at 10:12 PM by ?:
CholeskyDecomposition . . . April 14, 2022, at 01:24 PM by ?:
Bibliography . . . April 14, 2022, at 01:22 PM by ?:
MainEvaluationLicense . . . March 24, 2022, at 03:05 PM by MEH:
InterfaceToQCUMBRE . . . March 02, 2022, at 04:59 PM by ?:
ListOfUsedPhysicalConstants . . . February 24, 2022, at 10:45 AM by MEH:
RelativisticEffects . . . January 17, 2022, at 10:17 AM by MEH:
SFX2C-1eGeometryOptimization . . . January 11, 2022, at 09:24 AM by ?:
SFX2C-1eElectricProperties . . . January 07, 2022, at 08:06 AM by MEH:
Phosphorous . . . December 30, 2021, at 07:14 PM by ?:
Silicon . . . December 30, 2021, at 07:11 PM by ?:
Chlorine . . . December 20, 2021, at 09:11 PM by ?:
Franck-CondonInterface . . . November 10, 2021, at 06:35 PM by ?:
Finite-nucleusModelForRelativisticCalculations . . . October 08, 2021, at 10:34 AM by MEH:
MainCommercialWorkstationLicense . . . August 17, 2021, at 04:04 PM by MEH:
CalculationOfMolecularProperties . . . April 09, 2021, at 02:25 PM by Jonas Greiner ?:
BasisSets . . . April 03, 2021, at 12:55 PM by ?:
SpecialTopics . . . April 02, 2021, at 11:26 AM by ?:
AdditivityAndBasis-setExtrapolationSchemes . . . April 02, 2021, at 11:24 AM by ?:
DiagonalBorn-OppenheimerCorrectionsDBOC . . . April 02, 2021, at 11:22 AM by ?:
AnalyticEnergyDerivatives . . . April 02, 2021, at 11:21 AM by ?:
EOMAndCC-LRMethodsForExcitedIonizedAndElectron-attachedStates . . . March 30, 2021, at 02:14 PM by ?:
Features . . . March 29, 2021, at 10:38 AM by ?:
CalculationOfIntrinsicReactionCoordinates . . . March 29, 2021, at 10:25 AM by ?:
BasisSetsUpToI-functions . . . March 29, 2021, at 09:18 AM by ?:
ColeskyDecomposition . . . March 29, 2021, at 08:33 AM by ?:
Least-squaresFitting . . . February 25, 2021, at 07:18 PM by MEH:
UsingLinearCombinationsOfOriginalZMATCoordinates . . . February 25, 2021, at 07:13 PM by MEH:
MainCommercialSiteLicense . . . January 07, 2021, at 12:11 PM by MEH:
GraphicalInterfacesToJMOLMOLDENAndMOLEKEL . . . November 15, 2020, at 10:25 AM by MEH:
SACCUnitaryGroup-basedSpin-adaptedCoupled-clusterCalculations . . . October 30, 2020, at 03:37 AM by ddatta ?:
SACCInput . . . October 30, 2020, at 03:33 AM by ddatta ?:
Manual . . . October 30, 2020, at 01:51 AM by ddatta ?:
Sulfur . . . October 01, 2020, at 01:18 PM by ?:
Tellurium . . . June 27, 2020, at 06:55 PM by Lan Cheng ?: Basis sets for Te
RecontractedCorrelation-consistentBasisFunctions . . . June 27, 2020, at 06:52 PM by Lan Cheng ?: Adding basis sets for Tellurium
MailingList . . . June 04, 2020, at 09:58 AM by MEH:
GUINEAExampleInput . . . January 16, 2020, at 10:18 PM by ?:
ManualForGUINEA . . . January 16, 2020, at 10:12 PM by ?:
InterfaceToGIMIC . . . December 24, 2019, at 05:48 PM by ?:
GitLab . . . August 21, 2019, at 09:53 AM by ?:
InterfaceToMRCC . . . February 26, 2018, at 11:38 AM by MEH:
QuantumChemicalMethodInput . . . November 20, 2017, at 04:04 PM by ?:
MainLicense . . . November 02, 2017, at 10:20 PM by DAM ?: Update citation
ExamplesForCASSCFCalculations . . . September 27, 2017, at 11:51 AM by MEH:
CreatingTestcaseForInclusionInTheTestsuite . . . September 26, 2017, at 03:27 PM by MEH:
ElectronicG-tensors . . . March 05, 2017, at 06:33 PM by ?:
AddivityAndBasis-setExtrapolationTechniques . . . February 28, 2017, at 09:25 PM by ?:
IndirectSpin-spinCouplingConstants . . . February 27, 2017, at 08:04 PM by ?:
CASSCF . . . January 28, 2017, at 07:33 PM by ?:
AdditionalKeywordsForCASSCFCalculations . . . August 08, 2016, at 04:05 PM by ?:
Tin . . . June 07, 2016, at 12:19 AM by ?:
TinANO . . . June 03, 2016, at 03:30 AM by ?:
RecontractedAtomic-natural-orbitalBasisFunctions . . . June 03, 2016, at 03:29 AM by ?:
Binaries . . . April 04, 2016, at 11:17 AM by MEH:
SourceCode . . . April 04, 2016, at 11:12 AM by MEH:
TransformationOfForceFieldsBetweenIsotopologues . . . March 01, 2016, at 12:49 AM by ?:
CalculatingHarmonicFrequenciesByFiniteDifferencesInParallel . . . February 28, 2016, at 07:54 PM by ?:
Krypton . . . February 27, 2016, at 08:45 PM by ?:
Arsenic . . . February 26, 2016, at 10:42 PM by ?:
Aluminium . . . February 25, 2016, at 07:40 PM by ?:
Selenium . . . February 25, 2016, at 06:42 PM by ?:
Gallium . . . February 25, 2016, at 06:38 PM by ?:
Germanium . . . February 25, 2016, at 06:37 PM by ?:
Bromine . . . February 25, 2016, at 12:54 AM by ?:
Hydrogen . . . February 12, 2016, at 10:20 PM by ?:
Germanian . . . February 09, 2016, at 06:29 PM by ?:
Fluorine . . . February 03, 2016, at 09:10 PM by ?:
Oxygen . . . February 03, 2016, at 08:05 PM by ?:
Nitrogen . . . January 30, 2016, at 11:30 PM by ?:
Carbon . . . January 30, 2016, at 07:50 PM by ?:
Boron . . . January 30, 2016, at 06:07 PM by ?:
Non-iterativeCorrectionsToCCSDExcitationEnergies . . . January 24, 2016, at 08:19 PM by JFS:
TreatmentOfElectronicallyExcitedStates . . . January 24, 2016, at 08:17 PM by JFS:
DoingAnEnergy-onlyGeometryOptimizationInParallel . . . December 15, 2015, at 04:35 AM by ?:
ElectronSpin-rotationTensors . . . June 09, 2015, at 07:07 PM by ?:
BRUKTEST . . . May 17, 2015, at 07:57 PM by MEH:
ProjectionOfHarmonicFrequenciesAndNormalCoordinates . . . April 13, 2015, at 07:12 PM by ?:
Spin-freeExactTwo-componentTheoryInItsOne-electronVariantSfX2C-1e . . . February 12, 2015, at 05:57 PM by Lan ?:
GoldANO . . . February 12, 2015, at 05:44 PM by Lan ?:
IodineANO . . . February 12, 2015, at 05:42 PM by Lan ?:
ChlorineANO . . . February 12, 2015, at 05:39 PM by Lan ?:
BromineANO . . . February 12, 2015, at 05:38 PM by Lan ?:
SulfurANO . . . February 12, 2015, at 05:32 PM by Lan ?:
XenonANO . . . February 12, 2015, at 04:03 AM by Lan ?:
FluorineANO . . . February 12, 2015, at 04:01 AM by Lan ?:
OxygenANO . . . February 12, 2015, at 03:59 AM by Lan ?:
NitrogenANO . . . February 12, 2015, at 03:57 AM by Lan ?:
CarbonANO . . . February 12, 2015, at 03:55 AM by Lan ?:
DoingGridCalculationsInParallel . . . October 28, 2014, at 08:20 PM by ?: script change b/c output change
RecommendationsForTheCalculationOfIndirectSpin-SpinCouplingConstants . . . September 19, 2014, at 02:23 PM by MEH:
DoingAEnergy-onlyGeometryOptimizationInParallel . . . July 23, 2014, at 06:44 PM by ?:
Examples . . . July 17, 2014, at 07:03 PM by MEH:
CalculationOfRelativisticCorrections . . . April 25, 2014, at 05:33 PM by ?:
SFX2C-1eSinglePointEnergyCalculation . . . March 05, 2014, at 12:42 AM by ?:
OutputFile . . . March 05, 2014, at 12:40 AM by ?:
Output . . . March 05, 2014, at 12:39 AM by ?:
Input . . . March 05, 2014, at 12:37 AM by ?:
InputFile . . . March 05, 2014, at 12:31 AM by ?:
ThirdOptionFCGRADNEWON . . . March 05, 2014, at 12:30 AM by ?:
EfficientImplementationForFrozen-coreGradientCalculations . . . March 05, 2014, at 12:30 AM by ?:
FCGRADNEWON . . . March 05, 2014, at 12:26 AM by ?:
FCGRADNEWNEW . . . March 05, 2014, at 12:23 AM by ?:
FCGRADNEWOFF . . . March 05, 2014, at 12:10 AM by ?:
RelativisticCorrections . . . March 05, 2014, at 12:00 AM by ?:
PlottingVibronicWavefunctionsGeneratedWithXsim . . . December 04, 2013, at 05:41 PM by ?:
RunningCfourInParallel . . . October 11, 2013, at 05:21 PM by Szalay ?: typo corrected
RunningCfour . . . October 03, 2013, at 06:58 PM by MEH:
AdditionalKeywordsForExcitedState-calculations . . . October 01, 2013, at 08:16 PM by Szalay ?: typo corrected
PlottingStickSpectraForVibrationalFrequencyCalculations . . . May 28, 2013, at 12:20 AM by ?:
Basis-SetInput . . . May 24, 2013, at 09:57 PM by ?:
PartialAOAlgorithms . . . May 23, 2013, at 11:19 AM by Szalay ?:
UseOfInternalAndSymmetry-adaptedInternalCoordinates . . . May 17, 2013, at 11:26 PM by ?:
DeterminationOfAUHFSolutionForUnstableRHFCase . . . April 08, 2013, at 08:55 AM by MEH:
InstabilityAnalysisForUHFWavefunctions . . . April 08, 2013, at 08:55 AM by MEH:
CorrelatedCalculationsUsingSymmetry-brokenUHFSolutions . . . April 08, 2013, at 08:55 AM by MEH:
RecommendationsForHFStabilityAnalysisCalculations . . . April 08, 2013, at 08:54 AM by MEH:
CalculationOfDiagonalBorn-OppenheimerCorrections . . . January 10, 2013, at 06:00 PM by MEH:
ScriptsForCalculatingHarmonicFrequenciesByFiniteDifferencesInParallel . . . December 28, 2012, at 07:48 PM by ?:
GeometryOptimizations . . . December 11, 2012, at 06:55 PM by Venkatesan Thimmakondu ?:
MolecularGeometryInput . . . October 16, 2012, at 04:48 PM by ?:
CalculationWithExternalElectricFields . . . August 31, 2012, at 08:35 PM by Josh Baraban ?:
IntegralLists . . . May 02, 2012, at 11:22 PM by Thomas Jagau ?:
ScriptsForDoingVPT2CalculationsByFiniteDifferencesInParallel . . . April 24, 2012, at 06:52 PM by Venky ?:
EffectiveCorePotentials . . . March 22, 2012, at 11:25 PM by ?:
DeterminationElectric-fieldGradientsForOtherIsotopomers . . . January 30, 2012, at 12:21 PM by ?:
ListOfAtomicMassesUsed . . . January 22, 2012, at 06:52 PM by ?:
IonizedAndElectron-attachesStatesViaEOM-CC . . . January 22, 2012, at 06:48 PM by ?:
SpecifyingOccupanciesForParallelFinite-differenceFrequencyCalculations . . . January 22, 2012, at 06:39 PM by ?:
DunningsCorrelation-consistentBasisSets . . . October 14, 2011, at 10:58 PM by Venkatesan Thimmakondu ?:
Frozen-coreCalculations . . . August 19, 2011, at 12:19 AM by Venkatesan Thimmakondu ?:
InputFileZMAT . . . August 03, 2011, at 11:33 PM by Venkatesan Thimmakondu ?:
ProgrammersManual . . . July 17, 2011, at 07:13 AM by MEH:
Developer-Zone ? . . . July 17, 2011, at 07:13 AM by MEH:
GitQuickReferenceCardForCFOUR ? . . . July 17, 2011, at 07:13 AM by MEH:
OrganizationOfTheDevelopmentProcessOfCFOUR ? . . . July 17, 2011, at 07:12 AM by MEH:
TestsuiteAndVerificationOfCorrectness ? . . . July 17, 2011, at 07:12 AM by MEH:
JobArchiveFileContents . . . July 08, 2011, at 03:01 AM by MEH:
Equation-of-motionCalculationsWithContinuumOrbitals . . . July 03, 2011, at 02:07 AM by Devin Matthews ?:
BSRTOB . . . June 29, 2011, at 05:44 AM by MEH:
BPTOB . . . June 29, 2011, at 05:44 AM by MEH:
BPPTOB . . . June 29, 2011, at 05:44 AM by MEH:
BOLTZMAN . . . June 29, 2011, at 05:44 AM by MEH:
BMBPT2IT . . . June 29, 2011, at 05:44 AM by MEH:
BMATRIXS . . . June 29, 2011, at 05:44 AM by MEH:
BMATRIXC . . . June 29, 2011, at 05:43 AM by MEH:
BMATRIX . . . June 29, 2011, at 05:43 AM by MEH:
BETAVEC . . . June 29, 2011, at 05:43 AM by MEH:
BETAVCX . . . June 29, 2011, at 05:43 AM by MEH:
BETADEN . . . June 29, 2011, at 05:43 AM by MEH:
BASISEXP . . . June 29, 2011, at 05:43 AM by MEH:
BASISCNT . . . June 29, 2011, at 05:43 AM by MEH:
BARTOB . . . June 29, 2011, at 05:43 AM by MEH:
AVOGADRO . . . June 27, 2011, at 07:36 PM by MEH:
AUVELOC . . . June 27, 2011, at 07:36 PM by MEH:
AUMASSP . . . June 27, 2011, at 07:36 PM by MEH:
AUTIME . . . June 27, 2011, at 07:35 PM by MEH:
AULENGT . . . June 27, 2011, at 07:35 PM by MEH:
AUEV . . . June 27, 2011, at 07:35 PM by MEH:
AUENERG . . . June 27, 2011, at 07:35 PM by MEH:
AUDIPOL . . . June 27, 2011, at 07:35 PM by MEH:
AUCM-1 . . . June 27, 2011, at 07:34 PM by MEH:
ATOMINDX . . . June 27, 2011, at 07:34 PM by MEH:
AONTORBB . . . June 27, 2011, at 07:34 PM by MEH:
AONTORBA . . . June 27, 2011, at 07:34 PM by MEH:
AOEVECB . . . June 27, 2011, at 07:33 PM by MEH:
AOEVECA . . . June 27, 2011, at 07:33 PM by MEH:
AODCHAIN . . . June 26, 2011, at 10:37 PM by MEH:
AMU . . . June 26, 2011, at 10:37 PM by MEH:
AMATRIX . . . June 26, 2011, at 10:37 PM by MEH:
ALPHAVEC . . . June 26, 2011, at 10:37 PM by MEH:
ALPHAVCX . . . June 26, 2011, at 10:37 PM by MEH:
ALPHADEN . . . June 26, 2011, at 10:35 PM by MEH:
2NDMOZZ . . . June 26, 2011, at 10:33 PM by MEH:
2NDMOYZ . . . June 26, 2011, at 10:33 PM by MEH:
2NDMOYY . . . June 26, 2011, at 10:32 PM by MEH:
2NDMOXZ . . . June 26, 2011, at 10:32 PM by MEH:
2NDMOXY . . . June 26, 2011, at 10:31 PM by MEH:
2NDMOXX . . . June 26, 2011, at 10:31 PM by MEH:
LINEAR . . . June 18, 2011, at 09:11 PM by MEH:
S2SCF . . . June 18, 2011, at 09:11 PM by MEH:
NATOMS . . . June 17, 2011, at 09:47 PM by MEH:
FileStructure . . . June 17, 2011, at 09:45 PM by MEH:
ANMOMBF0 . . . June 17, 2011, at 09:42 PM by MEH:
Non-standardFileHandlingAndRestartCalculations . . . June 14, 2011, at 05:45 PM by MEH:
IFLAGS2 . . . June 14, 2011, at 05:30 PM by MEH:
IFLAGS . . . June 14, 2011, at 05:30 PM by MEH:
IBADPERT . . . June 14, 2011, at 05:29 PM by MEH:
IBADIRRP . . . June 14, 2011, at 05:29 PM by MEH:
IBADINDX . . . June 14, 2011, at 05:29 PM by MEH:
IBADNUMB . . . June 14, 2011, at 05:28 PM by MEH:
HESSIANM . . . June 14, 2011, at 05:28 PM by MEH:
GRIDDONE . . . June 14, 2011, at 05:28 PM by MEH:
GRADIENT . . . June 14, 2011, at 05:27 PM by MEH:
FULLSOAO . . . June 14, 2011, at 05:27 PM by MEH:
FULLAOSO . . . June 14, 2011, at 05:27 PM by MEH:
FREQUENC . . . June 14, 2011, at 05:26 PM by MEH:
DIPDERIV . . . June 14, 2011, at 05:26 PM by MEH:
CUBCOUNT . . . June 14, 2011, at 05:26 PM by MEH:
CUBCOORD . . . June 14, 2011, at 05:25 PM by MEH:
COORD000 . . . June 14, 2011, at 05:25 PM by MEH:
COORD . . . June 14, 2011, at 05:25 PM by MEH:
COMPORD . . . June 14, 2011, at 05:24 PM by MEH:
CNTERBF0 . . . June 14, 2011, at 05:24 PM by MEH:
CMP2ZMAT . . . June 14, 2011, at 05:24 PM by MEH:
CMP2CART . . . June 14, 2011, at 05:24 PM by MEH:
CENTERBF . . . June 14, 2011, at 05:24 PM by MEH:
ATOMMASS . . . June 14, 2011, at 05:23 PM by MEH:
ATOMCHRG . . . June 14, 2011, at 05:23 PM by MEH:
AOOVRLAP . . . June 14, 2011, at 05:23 PM by MEH:
AO2SOINV . . . June 14, 2011, at 05:23 PM by MEH:
AO2SO . . . June 14, 2011, at 05:23 PM by MEH:
ANGMOMBF . . . June 14, 2011, at 05:22 PM by MEH:
REALATOM . . . June 10, 2011, at 05:06 AM by MEH:
QRHFTOT . . . June 10, 2011, at 05:06 AM by MEH:
QRHFLOC . . . June 10, 2011, at 05:06 AM by MEH:
QRHFIRR . . . June 10, 2011, at 05:05 AM by MEH:
PERNUMSY . . . June 10, 2011, at 05:05 AM by MEH:
ORIENT3 . . . June 10, 2011, at 05:05 AM by MEH:
ORIENT2 . . . June 10, 2011, at 05:05 AM by MEH:
ORIENTMT . . . June 10, 2011, at 05:05 AM by MEH:
OCCUPYB . . . June 10, 2011, at 05:04 AM by MEH:
OCCUPYA . . . June 10, 2011, at 05:04 AM by MEH:
NVRTORB . . . June 10, 2011, at 05:04 AM by MEH:
NUMDROPB . . . June 10, 2011, at 05:04 AM by MEH:
NUMDROPA . . . June 10, 2011, at 05:04 AM by MEH:
NUMBASIR . . . June 10, 2011, at 05:03 AM by MEH:
NOCCORB . . . June 10, 2011, at 05:03 AM by MEH:
NMPROTON . . . June 10, 2011, at 05:03 AM by MEH:
NBASTOT . . . June 10, 2011, at 05:02 AM by MEH:
NUCREP . . . June 10, 2011, at 05:02 AM by MEH:
NTPERTEFG . . . June 10, 2011, at 05:02 AM by MEH:
NSYMPERT . . . June 10, 2011, at 05:02 AM by MEH:
NREALATM . . . June 10, 2011, at 05:01 AM by MEH:
NORMCORD . . . June 10, 2011, at 05:01 AM by MEH:
NINDATOM . . . June 10, 2011, at 05:01 AM by MEH:
NGRIDXYZ . . . June 10, 2011, at 05:01 AM by MEH:
NGRIDPTS . . . June 10, 2011, at 05:01 AM by MEH:
NBASATOM . . . June 10, 2011, at 05:00 AM by MEH:
NAOBFORB . . . June 10, 2011, at 05:00 AM by MEH:
NAOBASFN . . . June 10, 2011, at 04:59 AM by MEH:
NAMCOOR2 . . . June 10, 2011, at 04:59 AM by MEH:
NAMCOORD . . . June 10, 2011, at 04:59 AM by MEH:
MULATOM . . . June 10, 2011, at 04:58 AM by MEH:
MODROPB . . . June 10, 2011, at 04:58 AM by MEH:
MODROPA . . . June 10, 2011, at 04:58 AM by MEH:
MAP2ZMAT . . . June 10, 2011, at 04:58 AM by MEH:
IBADSPIN . . . June 10, 2011, at 04:54 AM by MEH:
ListOfUsedNuclearQuadrupoleMoments . . . June 10, 2011, at 04:38 AM by MEH:
TermsOfReference . . . June 10, 2011, at 02:05 AM by MEH:
MemoryManagement . . . April 30, 2011, at 11:57 PM by MEH:
OrbitalNumberingInTheOutput . . . April 17, 2011, at 05:59 PM by ?:
GenerationOfQRHFOrbitals . . . April 02, 2011, at 08:04 PM by MEH:
TreatmentOfIonizedAndElectron-attachedStates . . . February 25, 2011, at 06:08 PM by MEH:
Open-shellEnergyCalculationsUsingAROHFReference . . . November 12, 2010, at 02:15 PM by Jagau ?:
MultireferenceCoupled-clusterCalculations . . . November 11, 2010, at 03:11 PM by Prochnow Jagau ?:
Multi-referenceCoupled-clusterCalculations . . . November 11, 2010, at 11:18 AM by Prochnow Jagau ?:
MultireferenceCCCalculations . . . November 11, 2010, at 11:17 AM by Prochnow Jagau ?:
Multi-referenceCCCalculations . . . November 11, 2010, at 11:15 AM by Prochnow Jagau ?:
UsingScaledNuclearCharged ? . . . October 07, 2010, at 08:03 PM by jfs ?:
UsingScaledNuclearCharges . . . October 07, 2010, at 08:01 PM by jfs ?:
Spin-restrictedAndPartially-spin-adaptedCalculations . . . September 03, 2010, at 02:49 PM by Peter Szalay:
ListOfUsedNuclearG-factors . . . June 29, 2010, at 08:52 AM by ?:
First-orderProperties . . . June 26, 2010, at 09:11 PM by MEH:
MainCommercialTestingLicense ? . . . April 29, 2010, at 05:55 PM by MEH:
MainCommercialLicenseWorkstation ? . . . April 16, 2010, at 06:14 PM by MEH:
ConversionOfComputedElectric-fieldGradientsToQuadrupoleCouplings . . . March 28, 2010, at 02:30 PM by ?:
Configure . . . February 18, 2010, at 07:14 PM by MEH:
CalculationOfDBOCUsingNon-standardIsotopomers . . . December 10, 2009, at 12:33 AM by ?:
AutomatedAddivityAndBasis-setExtrapolationSchemes . . . December 05, 2009, at 04:33 PM by ?:
RecommendationsForEOMIP-CCAndEOMEA-CCCalculations . . . October 12, 2009, at 10:42 PM by MEH:
GeometryOptimizationsAndPropertyCalculationsForElectron-attachedStates . . . October 12, 2009, at 10:42 PM by MEH:
GeometryOptimizationsAndPropertyCalculationsForIonizedStates . . . October 12, 2009, at 10:42 PM by MEH:
EOM-CCCalculationsForElectron-attachedStates . . . October 12, 2009, at 10:41 PM by MEH:
ParametersToControlEOMIP-CCAndEOMEA-CCCalculations . . . October 12, 2009, at 10:40 PM by MEH:
HarmonicVibrationalFrequencies . . . August 05, 2009, at 01:21 PM by ?:
Blas . . . May 06, 2009, at 01:56 AM by MEH:
INSTALL . . . May 06, 2009, at 01:48 AM by MEH:
SymmetryTypes . . . April 25, 2009, at 03:01 PM by ?:
CalculationOfAnharmonicForceFields . . . February 04, 2009, at 07:33 AM by ?:
GUINEAExampleOutput . . . January 29, 2009, at 04:02 AM by D Matthews ?:
RecommendationsToGeometryOptimizations . . . January 22, 2009, at 05:54 PM by ?:
GeometryOptimization . . . January 22, 2009, at 05:49 PM by ?:
ImplementationalDetails . . . January 22, 2009, at 12:32 AM by MEH:
RecommendationsForTheUseOfAdditvitySchemesAndBasis-setExtrapolations . . . January 22, 2009, at 12:31 AM by MEH:
AdditionalRecommendationsForExcited-stateTreatments . . . January 22, 2009, at 12:29 AM by MEH:
NewFormatOfAnEntryInTheGENBASFileAvailableWithNextRelease . . . January 22, 2009, at 12:07 AM by MEH:
SpecialBasisSets . . . January 22, 2009, at 12:05 AM by MEH:
KarlsruheBasisSets . . . January 22, 2009, at 12:04 AM by MEH:
Dunning-HuzinagaBasisSets . . . January 22, 2009, at 12:04 AM by MEH:
PopleBasisSets . . . January 22, 2009, at 12:01 AM by MEH:
InputDescriptionForCalculatingVibrationallyAveragedProperties . . . January 22, 2009, at 12:00 AM by MEH:
RecommendationsForTheCalculationOfHarmonicFrequencies . . . January 21, 2009, at 11:58 PM by MEH:
UseOfCartesianCoordinates . . . January 21, 2009, at 11:58 PM by MEH:
RecommendationsForTheCalculationOfFrequency-DependentPolarizabilities . . . January 21, 2009, at 11:57 PM by MEH:
Open-shellCCTreatment . . . January 21, 2009, at 10:27 PM by MEH:
CfourKeywordSection . . . January 21, 2009, at 10:26 PM by MEH:
AdditionalInputSections . . . January 21, 2009, at 10:23 PM by MEH:
Geometry . . . January 21, 2009, at 10:21 PM by MEH:
RecommendationsForCalculatingVibrationallyAveragedProperties . . . January 21, 2009, at 10:07 PM by MEH:
GeometryOptimizationsIncludingDBOC . . . January 21, 2009, at 10:04 PM by MEH:
Third-orderPropertyCalculations . . . January 21, 2009, at 10:00 PM by MEH:
CalculationForNon-standardIsotopologues . . . January 17, 2009, at 12:48 PM by ?:
RecommendationsForECPCalculations . . . January 17, 2009, at 12:45 PM by ?:
RecommendationsForTheCalculationOfRamanIntensities . . . January 16, 2009, at 11:27 PM by MEH:
HarmonicVibrationalFrequenciesForNon-standardIsotopomers . . . January 15, 2009, at 10:35 PM by MEH:
RecommendationsForTheCalculationOfMagnetizabilities . . . January 15, 2009, at 10:35 PM by MEH:
GeometryOptimizationAndPropertyCalculationForExcitedStates . . . January 15, 2009, at 10:30 PM by MEH:
ImplementationalDetailsForCalculatingVibrationallyAveragedProperties . . . January 15, 2009, at 10:28 PM by MEH:
CalculationOfVibrationallyAveragedProperties . . . January 15, 2009, at 10:27 PM by MEH:
CalculationOfFundamentalVibrationalFrequencies . . . January 15, 2009, at 10:07 PM by MEH:
CalculationOfVibration-rotationInteractionConstants . . . January 15, 2009, at 10:07 PM by MEH:
ImplementationalDetailsToDBOCCorrections . . . January 15, 2009, at 09:45 PM by MEH:
TheoreticalDetailsToDBOCCorrections . . . January 15, 2009, at 09:45 PM by MEH:
CalculationOfFrequency-dependentHyperpolarizabilities . . . January 15, 2009, at 09:42 PM by MEH:
CalculationOfFrequency-dependentPolarizabilities . . . January 15, 2009, at 09:40 PM by MEH:
ListOfKeywordsAlphabeticalOrder . . . January 15, 2009, at 09:37 PM by MEH:
ElectronicallyExcitedStatesViaCC-LREOM-CC . . . January 15, 2009, at 09:32 PM by MEH:
CalculationOfMagnetizabilitiesAndRotationalG-tensors . . . January 15, 2009, at 09:31 PM by MEH:
CalculationOfIndirectSpin-spinCouplingConstants . . . January 15, 2009, at 09:28 PM by MEH:
ImplementationalDetailsToTheCalculationOfNuclearSpin-RotationConstants . . . January 15, 2009, at 09:24 PM by MEH:
TheoreticalDetailsToTheCalculationOfNuclearSpin-RotationConstants . . . January 15, 2009, at 09:24 PM by MEH:
CalculationOfNuclearSpin-rotationConstants . . . January 15, 2009, at 09:23 PM by MEH:
RecommendationsForNMRChemicalShiftCalculations . . . January 15, 2009, at 09:10 PM by MEH:
CalculationOfNMRChemicalShifts . . . January 15, 2009, at 09:09 PM by MEH:
CalculationOfRamanIntensities . . . January 15, 2009, at 09:09 PM by MEH:
CalculationOfHarmonicFrequenciesAndIRIntensities . . . January 15, 2009, at 09:08 PM by MEH:
Spin-componentScaledMP2Calculations . . . January 15, 2009, at 09:07 PM by MEH:
Hartree-FockStabilityAnalysis . . . January 15, 2009, at 09:06 PM by MEH:
TheoreticalDetailsToPartialAOAlgorithms . . . January 15, 2009, at 09:05 PM by MEH:
CalculationOfVerdetConstants . . . January 15, 2009, at 09:02 PM by MEH:
CalculationOfThird-orderProperties . . . January 15, 2009, at 09:01 PM by MEH:
CalculationOfSecond-orderProperties . . . January 15, 2009, at 09:01 PM by MEH:
CalculationWithExternalOne-electronPerturbation . . . January 15, 2009, at 08:43 PM by MEH:
Basis-setSuperpositionErrorCalculation . . . January 15, 2009, at 08:42 PM by MEH:
CalculationOfFirst-orderProperties . . . January 15, 2009, at 08:40 PM by MEH:
Least-squares-fitOfEquilibriumGeometries . . . January 15, 2009, at 08:39 PM by MEH:
ListOfUsedAtomicMasses . . . January 15, 2009, at 08:32 PM by MEH:
MullikenPopulationAnalysis . . . January 15, 2009, at 08:27 PM by MEH:
UseOfLocalizedOrbitals . . . January 15, 2009, at 08:25 PM by MEH:
Finite-fieldCalculations . . . January 15, 2009, at 08:24 PM by MEH:
Finite-differenceCalculations . . . January 15, 2009, at 08:24 PM by MEH:
AutomatizedAddivityAndBasis-setExtrapolationSchemes . . . January 15, 2009, at 08:23 PM by MEH:
Basis-setSuperpositionErrorsBSSE . . . January 15, 2009, at 08:23 PM by MEH:
DiagonalBorn-OppenheimerCorrections . . . January 15, 2009, at 08:21 PM by MEH:
VibrationallyAveragedProperties . . . January 15, 2009, at 08:18 PM by MEH:
AnharmonicForce-fieldCalculations . . . January 15, 2009, at 08:18 PM by MEH:
GeometryOptimizationForElectronicallyExcitedIonizedOrElectron-attachedStates . . . January 15, 2009, at 08:16 PM by MEH:
Linear-AndQuadraticResponseProperties . . . January 15, 2009, at 08:14 PM by MEH:
Second-orderProperties . . . January 15, 2009, at 12:47 AM by MEH:
RotationalG-tensors . . . January 13, 2009, at 04:39 AM by MEH:
Third-orderProperties . . . January 13, 2009, at 04:32 AM by MEH:
Magnetizabilities . . . January 13, 2009, at 04:31 AM by MEH:
NuclearSpin-rotationConstants . . . January 13, 2009, at 04:27 AM by MEH:
NMRChemicalShifts . . . January 13, 2009, at 04:24 AM by MEH:
Title . . . January 13, 2009, at 02:23 AM by MEH:
RamanIntensities . . . January 12, 2009, at 08:21 PM by MEH:
InfraredIntensities . . . January 09, 2009, at 09:03 PM by MEH:
FittingOfReStructuresToRotationalConstants . . . January 08, 2009, at 09:53 PM by MEH: