CFOUR | Site / All Recent Changes

Main.Authors . . . October 11, 2024, at 06:08 AM by MEH:
Main.ListOfKeywordsInAlphabeticalOrder . . . September 09, 2024, at 09:12 AM by ?:
Main.CholeskyDecomposition . . . August 27, 2024, at 01:06 PM by ?:
Main.Bibliography . . . June 30, 2024, at 08:44 AM by ?:
Main.HomePage . . . May 17, 2024, at 01:16 PM by MEH:
Main.TheoreticalDetailsToTheCalculationOfNuclearSpin-RotationConstants . . . April 30, 2024, at 09:20 AM by MEH:
Main.EOMAndCC-LRMethodsForExcitedIonizedAndElectron-attachedStates . . . April 02, 2024, at 12:40 PM by ?:
Main.QuantumChemicalMethods . . . April 02, 2024, at 12:39 PM by ?:
Main.SpecialTopics . . . April 02, 2024, at 12:31 PM by ?:
Main.InterfaceToQCUMBRE . . . October 06, 2023, at 11:12 AM by MEH:
Main.Carbon . . . September 19, 2023, at 11:12 AM by MEH:
Main.BasisSets . . . September 06, 2023, at 11:10 AM by ?:
Main.Manual . . . September 05, 2023, at 04:39 PM by ?:
Site.SideBar . . . August 26, 2023, at 01:26 PM by ?:
Main.ListOfUsedAtomicMasses . . . June 23, 2023, at 12:20 PM by MEH:
Main.Contact . . . March 25, 2023, at 09:30 AM by MEH:
Main.Impressum . . . March 25, 2023, at 09:30 AM by MEH:
Main.Single-pointEnergyCalculations . . . March 25, 2023, at 09:22 AM by MEH:
Main.CCModules . . . March 25, 2023, at 09:22 AM by MEH:
Main.Support . . . January 15, 2023, at 12:29 PM by MEH:
Main.GeneralHyperpolarizabilityCalculations . . . January 07, 2023, at 03:42 PM by MEH:
Main.VerdetConstantCalculations . . . January 07, 2023, at 03:42 PM by MEH:
Main.UnitaryCCEnergyCalculations . . . January 07, 2023, at 03:42 PM by MEH:
Main.Two-configurationalSCFEnergyCalculations . . . January 07, 2023, at 03:42 PM by MEH:
Main.Transition-stateSearchUsingAnalyticGradients . . . January 07, 2023, at 03:41 PM by MEH:
Main.ThermodynamicPropertiesAtFiniteTemperature . . . January 07, 2023, at 03:41 PM by MEH:
Main.SHGCalculations . . . January 07, 2023, at 03:41 PM by MEH:
Main.RunningCalculationsOnAGrid . . . January 07, 2023, at 03:41 PM by MEH:
Main.RelativisticCorrectionsToSecond-orderProperties . . . January 07, 2023, at 03:40 PM by MEH:
Main.RelativisticCorrectionsToGeometries . . . January 07, 2023, at 03:40 PM by MEH:
Main.RelativisticCorrectionsToFirst-orderProperties . . . January 07, 2023, at 03:40 PM by MEH:
Main.RelativisticCorrectionsToEnergies . . . January 07, 2023, at 03:40 PM by MEH:
Main.ReferenceFunction . . . January 07, 2023, at 03:40 PM by MEH:
Main.RamanIntensitiesWithinAHarmonicForce-fieldCalculation . . . January 07, 2023, at 03:40 PM by MEH:
Main.ORCalculations . . . January 07, 2023, at 03:40 PM by MEH:
Main.Open-shellEnergyCalculationsUsingPSA-OrSR-CCMethods . . . January 07, 2023, at 03:40 PM by MEH:
Main.Open-shellEnergyCalculationsUsingAUHFReference . . . January 07, 2023, at 03:40 PM by MEH:
Main.OldFormatOfAnEntryInTheGENBASFile . . . January 07, 2023, at 03:39 PM by MEH:
Main.NumericalCalculationOfHarmonicVibrationalFrequencies . . . January 07, 2023, at 03:39 PM by MEH:
Main.NMRChemicalShiftCalculations . . . January 07, 2023, at 03:39 PM by MEH:
Main.NewFormatOfAnEntryInTheGENBASFile . . . January 07, 2023, at 03:39 PM by MEH:
Main.MRCCCalculations . . . January 07, 2023, at 03:39 PM by MEH:
Main.Closed-shellRHFEnergyCalculations . . . January 07, 2023, at 03:39 PM by MEH:
Main.CalculationsWithNon-standardIsotopes . . . January 07, 2023, at 03:38 PM by MEH:
Main.CalculationsWithECPs . . . January 07, 2023, at 03:38 PM by MEH:
Main.CalculationOfTheSOContributions . . . January 07, 2023, at 03:38 PM by MEH:
Main.CalculationOfTheSDContribution . . . January 07, 2023, at 03:38 PM by MEH:
Main.CalculationOfTheFrequency-DependentPolarizabilityTensor . . . January 07, 2023, at 03:38 PM by MEH:
Main.CalculationOfTheFCContribution . . . January 07, 2023, at 03:38 PM by MEH:
Main.CalculationOfStaticPolarizabilities . . . January 07, 2023, at 03:38 PM by MEH:
Main.CalculationOfMagnetizabilityTensorAndRotationalG-Tensor . . . January 07, 2023, at 03:38 PM by MEH:
Main.CalculationOfDBOC . . . January 07, 2023, at 03:38 PM by MEH:
Main.Links . . . January 07, 2023, at 03:37 PM by MEH:
Main.InterfaceToNEWTON-X . . . January 07, 2023, at 03:37 PM by MEH:
Main.InterfaceToDIRAC . . . January 07, 2023, at 03:37 PM by MEH:
Main.InstabilityAnalysisForRHFWavefunctions . . . January 07, 2023, at 03:37 PM by MEH:
Main.GeometryOptimizationsBasedOnSingle-pointEnergies . . . January 07, 2023, at 03:36 PM by MEH:
Main.GeometryOptimizationsBasedOnAnalyticGradients . . . January 07, 2023, at 03:36 PM by MEH:
Main.FormatOfECPDATAFile . . . January 07, 2023, at 03:36 PM by MEH:
Main.First-orderPropertyCalculations . . . January 07, 2023, at 03:36 PM by MEH:
Main.ExamplesForTheUseOfAdditivitySchemesAndBasis-setExtrapolations . . . January 07, 2023, at 03:36 PM by MEH:
Main.ExamplesForExcited-stateCalculations . . . January 07, 2023, at 03:36 PM by MEH:
Main.ExamplesForCalculationOfNuclearSpin-rotationConstants . . . January 07, 2023, at 03:35 PM by MEH:
Main.ExamplesForCalculatingVibrationallyAveragedProperties . . . January 07, 2023, at 03:35 PM by MEH:
Main.ExampleForAFrequencyCalculationUsingNon-standardIsotopes . . . January 07, 2023, at 03:35 PM by MEH:
Main.EOM-CCCalculationsForIonizedStates . . . January 07, 2023, at 03:35 PM by MEH:
Main.Brueckner-CCEnergyCalculations . . . January 07, 2023, at 03:33 PM by MEH:
Main.Basis-setFileGENBAS . . . January 07, 2023, at 03:30 PM by MEH:
Main.AnalyticCalculationOfHarmonicVibrationalFrequencies . . . January 07, 2023, at 03:30 PM by MEH:
Main.Download . . . December 07, 2022, at 05:11 PM by MEH:
Main.Installation . . . May 21, 2022, at 08:46 AM by MEH:
Main.MainEvaluationLicense . . . March 24, 2022, at 03:05 PM by MEH:
Main.ListOfUsedPhysicalConstants . . . February 24, 2022, at 10:45 AM by MEH:
Main.RelativisticEffects . . . January 17, 2022, at 10:17 AM by MEH:
Main.SFX2C-1eGeometryOptimization . . . January 11, 2022, at 09:24 AM by ?:
Main.SFX2C-1eElectricProperties . . . January 07, 2022, at 08:06 AM by MEH:
Main.Phosphorous . . . December 30, 2021, at 07:14 PM by ?:
Main.Silicon . . . December 30, 2021, at 07:11 PM by ?:
Main.Chlorine . . . December 20, 2021, at 09:11 PM by ?:
Main.Franck-CondonInterface . . . November 10, 2021, at 06:35 PM by ?:
Main.Finite-nucleusModelForRelativisticCalculations . . . October 08, 2021, at 10:34 AM by MEH:
Main.MainCommercialWorkstationLicense . . . August 17, 2021, at 04:04 PM by MEH:
Main.CalculationOfMolecularProperties . . . April 09, 2021, at 02:25 PM by Jonas Greiner ?:
Main.AdditivityAndBasis-setExtrapolationSchemes . . . April 02, 2021, at 11:24 AM by ?:
Main.DiagonalBorn-OppenheimerCorrectionsDBOC . . . April 02, 2021, at 11:22 AM by ?:
Main.AnalyticEnergyDerivatives . . . April 02, 2021, at 11:21 AM by ?:
Main.Features . . . March 29, 2021, at 10:38 AM by ?:
Main.CalculationOfIntrinsicReactionCoordinates . . . March 29, 2021, at 10:25 AM by ?:
Main.BasisSetsUpToI-functions . . . March 29, 2021, at 09:18 AM by ?:
Main.ColeskyDecomposition . . . March 29, 2021, at 08:33 AM by ?:
Main.Least-squaresFitting . . . February 25, 2021, at 07:18 PM by MEH:
Main.UsingLinearCombinationsOfOriginalZMATCoordinates . . . February 25, 2021, at 07:13 PM by MEH:
Main.MainCommercialSiteLicense . . . January 07, 2021, at 12:11 PM by MEH:
Main.GraphicalInterfacesToJMOLMOLDENAndMOLEKEL . . . November 15, 2020, at 10:25 AM by MEH:
Main.SACCUnitaryGroup-basedSpin-adaptedCoupled-clusterCalculations . . . October 30, 2020, at 03:37 AM by ddatta ?:
Main.SACCInput . . . October 30, 2020, at 03:33 AM by ddatta ?:
Main.Sulfur . . . October 01, 2020, at 01:18 PM by ?:
Main.Tellurium . . . June 27, 2020, at 06:55 PM by Lan Cheng ?: Basis sets for Te
Main.RecontractedCorrelation-consistentBasisFunctions . . . June 27, 2020, at 06:52 PM by Lan Cheng ?: Adding basis sets for Tellurium
Main.MailingList . . . June 04, 2020, at 09:58 AM by MEH:
Main.GUINEAExampleInput . . . January 16, 2020, at 10:18 PM by ?:
Main.ManualForGUINEA . . . January 16, 2020, at 10:12 PM by ?:
Main.InterfaceToGIMIC . . . December 24, 2019, at 05:48 PM by ?:
Main.GitLab . . . August 21, 2019, at 09:53 AM by ?:
Profiles.MEH . . . May 30, 2019, at 03:25 PM by MEH:
Main.InterfaceToMRCC . . . February 26, 2018, at 11:38 AM by MEH:
Main.QuantumChemicalMethodInput . . . November 20, 2017, at 04:04 PM by ?:
Main.MainLicense . . . November 02, 2017, at 10:20 PM by DAM ?: Update citation
Main.ExamplesForCASSCFCalculations . . . September 27, 2017, at 11:51 AM by MEH:
Main.CreatingTestcaseForInclusionInTheTestsuite . . . September 26, 2017, at 03:27 PM by MEH:
Main.ElectronicG-tensors . . . March 05, 2017, at 06:33 PM by ?:
Main.AddivityAndBasis-setExtrapolationTechniques . . . February 28, 2017, at 09:25 PM by ?:
Main.IndirectSpin-spinCouplingConstants . . . February 27, 2017, at 08:04 PM by ?:
Main.CASSCF . . . January 28, 2017, at 07:33 PM by ?:
CFOURV2.00beta . . . October 11, 2016, at 08:55 AM by MEH:
Main.AdditionalKeywordsForCASSCFCalculations . . . August 08, 2016, at 04:05 PM by ?:
Main.Tin . . . June 07, 2016, at 12:19 AM by ?:
Main.TinANO . . . June 03, 2016, at 03:30 AM by ?:
Main.RecontractedAtomic-natural-orbitalBasisFunctions . . . June 03, 2016, at 03:29 AM by ?:
Main.Binaries . . . April 04, 2016, at 11:17 AM by MEH:
Main.SourceCode . . . April 04, 2016, at 11:12 AM by MEH:
Main.TransformationOfForceFieldsBetweenIsotopologues . . . March 01, 2016, at 12:49 AM by ?:
Main.CalculatingHarmonicFrequenciesByFiniteDifferencesInParallel . . . February 28, 2016, at 07:54 PM by ?:
Main.Krypton . . . February 27, 2016, at 08:45 PM by ?:
Main.Arsenic . . . February 26, 2016, at 10:42 PM by ?:
Main.Aluminium . . . February 25, 2016, at 07:40 PM by ?:
Main.Selenium . . . February 25, 2016, at 06:42 PM by ?:
Main.Gallium . . . February 25, 2016, at 06:38 PM by ?:
Main.Germanium . . . February 25, 2016, at 06:37 PM by ?:
Main.Bromine . . . February 25, 2016, at 12:54 AM by ?:
Main.Hydrogen . . . February 12, 2016, at 10:20 PM by ?:
Main.Germanian . . . February 09, 2016, at 06:29 PM by ?:
Main.Fluorine . . . February 03, 2016, at 09:10 PM by ?:
Main.Oxygen . . . February 03, 2016, at 08:05 PM by ?:
Main.Nitrogen . . . January 30, 2016, at 11:30 PM by ?:
Main.Boron . . . January 30, 2016, at 06:07 PM by ?:
Main.Non-iterativeCorrectionsToCCSDExcitationEnergies . . . January 24, 2016, at 08:19 PM by JFS:
Main.TreatmentOfElectronicallyExcitedStates . . . January 24, 2016, at 08:17 PM by JFS:
Main.DoingAnEnergy-onlyGeometryOptimizationInParallel . . . December 15, 2015, at 04:35 AM by ?:
Main.ElectronSpin-rotationTensors . . . June 09, 2015, at 07:07 PM by ?:
Main.BRUKTEST . . . May 17, 2015, at 07:57 PM by MEH:
Main.ProjectionOfHarmonicFrequenciesAndNormalCoordinates . . . April 13, 2015, at 07:12 PM by ?:
Main.Spin-freeExactTwo-componentTheoryInItsOne-electronVariantSfX2C-1e . . . February 12, 2015, at 05:57 PM by Lan ?:
Main.GoldANO . . . February 12, 2015, at 05:44 PM by Lan ?:
Main.IodineANO . . . February 12, 2015, at 05:42 PM by Lan ?:
Main.ChlorineANO . . . February 12, 2015, at 05:39 PM by Lan ?:
Main.BromineANO . . . February 12, 2015, at 05:38 PM by Lan ?:
Main.SulfurANO . . . February 12, 2015, at 05:32 PM by Lan ?:
Main.XenonANO . . . February 12, 2015, at 04:03 AM by Lan ?:
Main.FluorineANO . . . February 12, 2015, at 04:01 AM by Lan ?:
Main.OxygenANO . . . February 12, 2015, at 03:59 AM by Lan ?:
Main.NitrogenANO . . . February 12, 2015, at 03:57 AM by Lan ?:
Main.CarbonANO . . . February 12, 2015, at 03:55 AM by Lan ?:
Main.DoingGridCalculationsInParallel . . . October 28, 2014, at 08:20 PM by ?: script change b/c output change
Main.RecommendationsForTheCalculationOfIndirectSpin-SpinCouplingConstants . . . September 19, 2014, at 02:23 PM by MEH:
Main.DoingAEnergy-onlyGeometryOptimizationInParallel . . . July 23, 2014, at 06:44 PM by ?:
Main.Examples . . . July 17, 2014, at 07:03 PM by MEH:
Main.CalculationOfRelativisticCorrections . . . April 25, 2014, at 05:33 PM by ?:
Main.SFX2C-1eSinglePointEnergyCalculation . . . March 05, 2014, at 12:42 AM by ?:
Main.OutputFile . . . March 05, 2014, at 12:40 AM by ?:
Main.Output . . . March 05, 2014, at 12:39 AM by ?:
Main.Input . . . March 05, 2014, at 12:37 AM by ?:
Main.InputFile . . . March 05, 2014, at 12:31 AM by ?:
Main.ThirdOptionFCGRADNEWON . . . March 05, 2014, at 12:30 AM by ?:
Main.EfficientImplementationForFrozen-coreGradientCalculations . . . March 05, 2014, at 12:30 AM by ?:
Main.FCGRADNEWON . . . March 05, 2014, at 12:26 AM by ?:
Main.FCGRADNEWNEW . . . March 05, 2014, at 12:23 AM by ?:
Main.FCGRADNEWOFF . . . March 05, 2014, at 12:10 AM by ?:
Main.RelativisticCorrections . . . March 05, 2014, at 12:00 AM by ?:
Main.PlottingVibronicWavefunctionsGeneratedWithXsim . . . December 04, 2013, at 05:41 PM by ?:
Main.RunningCfourInParallel . . . October 11, 2013, at 05:21 PM by Szalay ?: typo corrected
Main.RunningCfour . . . October 03, 2013, at 06:58 PM by MEH:
Main.AdditionalKeywordsForExcitedState-calculations . . . October 01, 2013, at 08:16 PM by Szalay ?: typo corrected
Main.PlottingStickSpectraForVibrationalFrequencyCalculations . . . May 28, 2013, at 12:20 AM by ?:
Main.Basis-SetInput . . . May 24, 2013, at 09:57 PM by ?:
Main.PartialAOAlgorithms . . . May 23, 2013, at 11:19 AM by Szalay ?:
Main.UseOfInternalAndSymmetry-adaptedInternalCoordinates . . . May 17, 2013, at 11:26 PM by ?:
Main.DeterminationOfAUHFSolutionForUnstableRHFCase . . . April 08, 2013, at 08:55 AM by MEH:
Main.InstabilityAnalysisForUHFWavefunctions . . . April 08, 2013, at 08:55 AM by MEH:
Main.CorrelatedCalculationsUsingSymmetry-brokenUHFSolutions . . . April 08, 2013, at 08:55 AM by MEH:
Main.RecommendationsForHFStabilityAnalysisCalculations . . . April 08, 2013, at 08:54 AM by MEH:
Main.CalculationOfDiagonalBorn-OppenheimerCorrections . . . January 10, 2013, at 06:00 PM by MEH:
Main.ScriptsForCalculatingHarmonicFrequenciesByFiniteDifferencesInParallel . . . December 28, 2012, at 07:48 PM by ?:
Main.GeometryOptimizations . . . December 11, 2012, at 06:55 PM by Venkatesan Thimmakondu ?:
Main.MolecularGeometryInput . . . October 16, 2012, at 04:48 PM by ?:
Main.CalculationWithExternalElectricFields . . . August 31, 2012, at 08:35 PM by Josh Baraban ?:
Main.IntegralLists . . . May 02, 2012, at 11:22 PM by Thomas Jagau ?:
Main.ScriptsForDoingVPT2CalculationsByFiniteDifferencesInParallel . . . April 24, 2012, at 06:52 PM by Venky ?:
Main.EffectiveCorePotentials . . . March 22, 2012, at 11:25 PM by ?:
Main.DeterminationElectric-fieldGradientsForOtherIsotopomers . . . January 30, 2012, at 12:21 PM by ?:
Main.ListOfAtomicMassesUsed . . . January 22, 2012, at 06:52 PM by ?:
Main.IonizedAndElectron-attachesStatesViaEOM-CC . . . January 22, 2012, at 06:48 PM by ?:
Main.SpecifyingOccupanciesForParallelFinite-differenceFrequencyCalculations . . . January 22, 2012, at 06:39 PM by ?:
Main.DunningsCorrelation-consistentBasisSets . . . October 14, 2011, at 10:58 PM by Venkatesan Thimmakondu ?:
Main.Frozen-coreCalculations . . . August 19, 2011, at 12:19 AM by Venkatesan Thimmakondu ?:
Main.InputFileZMAT . . . August 03, 2011, at 11:33 PM by Venkatesan Thimmakondu ?:
Main.ProgrammersManual . . . July 17, 2011, at 07:13 AM by MEH:
Main.Developer-Zone ? . . . July 17, 2011, at 07:13 AM by MEH:
Main.GitQuickReferenceCardForCFOUR ? . . . July 17, 2011, at 07:13 AM by MEH:
Main.OrganizationOfTheDevelopmentProcessOfCFOUR ? . . . July 17, 2011, at 07:12 AM by MEH:
Main.TestsuiteAndVerificationOfCorrectness ? . . . July 17, 2011, at 07:12 AM by MEH:
Main.JobArchiveFileContents . . . July 08, 2011, at 03:01 AM by MEH:
Main.Equation-of-motionCalculationsWithContinuumOrbitals . . . July 03, 2011, at 02:07 AM by Devin Matthews ?:
Main.BSRTOB . . . June 29, 2011, at 05:44 AM by MEH:
Main.BPTOB . . . June 29, 2011, at 05:44 AM by MEH:
Main.BPPTOB . . . June 29, 2011, at 05:44 AM by MEH:
Main.BOLTZMAN . . . June 29, 2011, at 05:44 AM by MEH:
Main.BMBPT2IT . . . June 29, 2011, at 05:44 AM by MEH:
Main.BMATRIXS . . . June 29, 2011, at 05:44 AM by MEH:
Main.BMATRIXC . . . June 29, 2011, at 05:43 AM by MEH:
Main.BMATRIX . . . June 29, 2011, at 05:43 AM by MEH:
Main.BETAVEC . . . June 29, 2011, at 05:43 AM by MEH:
Main.BETAVCX . . . June 29, 2011, at 05:43 AM by MEH:
Main.BETADEN . . . June 29, 2011, at 05:43 AM by MEH:
Main.BASISEXP . . . June 29, 2011, at 05:43 AM by MEH:
Main.BASISCNT . . . June 29, 2011, at 05:43 AM by MEH:
Main.BARTOB . . . June 29, 2011, at 05:43 AM by MEH:
Main.AVOGADRO . . . June 27, 2011, at 07:36 PM by MEH:
Main.AUVELOC . . . June 27, 2011, at 07:36 PM by MEH:
Main.AUMASSP . . . June 27, 2011, at 07:36 PM by MEH:
Main.AUTIME . . . June 27, 2011, at 07:35 PM by MEH:
Main.AULENGT . . . June 27, 2011, at 07:35 PM by MEH:
Main.AUEV . . . June 27, 2011, at 07:35 PM by MEH:
Main.AUENERG . . . June 27, 2011, at 07:35 PM by MEH:
Main.AUDIPOL . . . June 27, 2011, at 07:35 PM by MEH:
Main.AUCM-1 . . . June 27, 2011, at 07:34 PM by MEH:
Main.ATOMINDX . . . June 27, 2011, at 07:34 PM by MEH:
Main.AONTORBB . . . June 27, 2011, at 07:34 PM by MEH:
Main.AONTORBA . . . June 27, 2011, at 07:34 PM by MEH:
Main.AOEVECB . . . June 27, 2011, at 07:33 PM by MEH:
Main.AOEVECA . . . June 27, 2011, at 07:33 PM by MEH:
Main.AODCHAIN . . . June 26, 2011, at 10:37 PM by MEH:
Main.AMU . . . June 26, 2011, at 10:37 PM by MEH:
Main.AMATRIX . . . June 26, 2011, at 10:37 PM by MEH:
Main.ALPHAVEC . . . June 26, 2011, at 10:37 PM by MEH:
Main.ALPHAVCX . . . June 26, 2011, at 10:37 PM by MEH:
Main.ALPHADEN . . . June 26, 2011, at 10:35 PM by MEH:
Main.2NDMOZZ . . . June 26, 2011, at 10:33 PM by MEH:
Main.2NDMOYZ . . . June 26, 2011, at 10:33 PM by MEH:
Main.2NDMOYY . . . June 26, 2011, at 10:32 PM by MEH:
Main.2NDMOXZ . . . June 26, 2011, at 10:32 PM by MEH:
Main.2NDMOXY . . . June 26, 2011, at 10:31 PM by MEH:
Main.2NDMOXX . . . June 26, 2011, at 10:31 PM by MEH:
Main.LINEAR . . . June 18, 2011, at 09:11 PM by MEH:
Main.S2SCF . . . June 18, 2011, at 09:11 PM by MEH:
Main.NATOMS . . . June 17, 2011, at 09:47 PM by MEH:
Main.FileStructure . . . June 17, 2011, at 09:45 PM by MEH:
Main.ANMOMBF0 . . . June 17, 2011, at 09:42 PM by MEH:
Main.Non-standardFileHandlingAndRestartCalculations . . . June 14, 2011, at 05:45 PM by MEH:
Main.IFLAGS2 . . . June 14, 2011, at 05:30 PM by MEH:
Main.IFLAGS . . . June 14, 2011, at 05:30 PM by MEH:
Main.IBADPERT . . . June 14, 2011, at 05:29 PM by MEH:
Main.IBADIRRP . . . June 14, 2011, at 05:29 PM by MEH:
Main.IBADINDX . . . June 14, 2011, at 05:29 PM by MEH:
Main.IBADNUMB . . . June 14, 2011, at 05:28 PM by MEH:
Main.HESSIANM . . . June 14, 2011, at 05:28 PM by MEH:
Main.GRIDDONE . . . June 14, 2011, at 05:28 PM by MEH:
Main.GRADIENT . . . June 14, 2011, at 05:27 PM by MEH:
Main.FULLSOAO . . . June 14, 2011, at 05:27 PM by MEH:
Main.FULLAOSO . . . June 14, 2011, at 05:27 PM by MEH:
Main.FREQUENC . . . June 14, 2011, at 05:26 PM by MEH:
Main.DIPDERIV . . . June 14, 2011, at 05:26 PM by MEH:
Main.CUBCOUNT . . . June 14, 2011, at 05:26 PM by MEH:
Main.CUBCOORD . . . June 14, 2011, at 05:25 PM by MEH:
Main.COORD000 . . . June 14, 2011, at 05:25 PM by MEH:
Main.COORD . . . June 14, 2011, at 05:25 PM by MEH:
Main.COMPORD . . . June 14, 2011, at 05:24 PM by MEH:
Main.CNTERBF0 . . . June 14, 2011, at 05:24 PM by MEH:
Main.CMP2ZMAT . . . June 14, 2011, at 05:24 PM by MEH:
Main.CMP2CART . . . June 14, 2011, at 05:24 PM by MEH:
Main.CENTERBF . . . June 14, 2011, at 05:24 PM by MEH:
Main.ATOMMASS . . . June 14, 2011, at 05:23 PM by MEH:
Main.ATOMCHRG . . . June 14, 2011, at 05:23 PM by MEH:
Main.AOOVRLAP . . . June 14, 2011, at 05:23 PM by MEH:
Main.AO2SOINV . . . June 14, 2011, at 05:23 PM by MEH:
Main.AO2SO . . . June 14, 2011, at 05:23 PM by MEH:
Main.ANGMOMBF . . . June 14, 2011, at 05:22 PM by MEH:
Main.REALATOM . . . June 10, 2011, at 05:06 AM by MEH:
Main.QRHFTOT . . . June 10, 2011, at 05:06 AM by MEH:
Main.QRHFLOC . . . June 10, 2011, at 05:06 AM by MEH:
Main.QRHFIRR . . . June 10, 2011, at 05:05 AM by MEH:
Main.PERNUMSY . . . June 10, 2011, at 05:05 AM by MEH:
Main.ORIENT3 . . . June 10, 2011, at 05:05 AM by MEH:
Main.ORIENT2 . . . June 10, 2011, at 05:05 AM by MEH:
Main.ORIENTMT . . . June 10, 2011, at 05:05 AM by MEH:
Main.OCCUPYB . . . June 10, 2011, at 05:04 AM by MEH:
Main.OCCUPYA . . . June 10, 2011, at 05:04 AM by MEH:
Main.NVRTORB . . . June 10, 2011, at 05:04 AM by MEH:
Main.NUMDROPB . . . June 10, 2011, at 05:04 AM by MEH:
Main.NUMDROPA . . . June 10, 2011, at 05:04 AM by MEH:
Main.NUMBASIR . . . June 10, 2011, at 05:03 AM by MEH:
Main.NOCCORB . . . June 10, 2011, at 05:03 AM by MEH:
Main.NMPROTON . . . June 10, 2011, at 05:03 AM by MEH:
Main.NBASTOT . . . June 10, 2011, at 05:02 AM by MEH:
Main.NUCREP . . . June 10, 2011, at 05:02 AM by MEH:
Main.NTPERTEFG . . . June 10, 2011, at 05:02 AM by MEH:
Main.NSYMPERT . . . June 10, 2011, at 05:02 AM by MEH:
Main.NREALATM . . . June 10, 2011, at 05:01 AM by MEH:
Main.NORMCORD . . . June 10, 2011, at 05:01 AM by MEH:
Main.NINDATOM . . . June 10, 2011, at 05:01 AM by MEH:
Main.NGRIDXYZ . . . June 10, 2011, at 05:01 AM by MEH:
Main.NGRIDPTS . . . June 10, 2011, at 05:01 AM by MEH:
Main.NBASATOM . . . June 10, 2011, at 05:00 AM by MEH:
Main.NAOBFORB . . . June 10, 2011, at 05:00 AM by MEH:
Main.NAOBASFN . . . June 10, 2011, at 04:59 AM by MEH:
Main.NAMCOOR2 . . . June 10, 2011, at 04:59 AM by MEH:
Main.NAMCOORD . . . June 10, 2011, at 04:59 AM by MEH:
Main.MULATOM . . . June 10, 2011, at 04:58 AM by MEH:
Main.MODROPB . . . June 10, 2011, at 04:58 AM by MEH:
Main.MODROPA . . . June 10, 2011, at 04:58 AM by MEH:
Main.MAP2ZMAT . . . June 10, 2011, at 04:58 AM by MEH:
Main.IBADSPIN . . . June 10, 2011, at 04:54 AM by MEH:
Main.ListOfUsedNuclearQuadrupoleMoments . . . June 10, 2011, at 04:38 AM by MEH:
Main.TermsOfReference . . . June 10, 2011, at 02:05 AM by MEH:
Main.MemoryManagement . . . April 30, 2011, at 11:57 PM by MEH:
Main.OrbitalNumberingInTheOutput . . . April 17, 2011, at 05:59 PM by ?:
Main.GenerationOfQRHFOrbitals . . . April 02, 2011, at 08:04 PM by MEH:
Main.TreatmentOfIonizedAndElectron-attachedStates . . . February 25, 2011, at 06:08 PM by MEH:
Main.Open-shellEnergyCalculationsUsingAROHFReference . . . November 12, 2010, at 02:15 PM by Jagau ?:
Main.MultireferenceCoupled-clusterCalculations . . . November 11, 2010, at 03:11 PM by Prochnow Jagau ?:
Main.Multi-referenceCoupled-clusterCalculations . . . November 11, 2010, at 11:18 AM by Prochnow Jagau ?:
Main.MultireferenceCCCalculations . . . November 11, 2010, at 11:17 AM by Prochnow Jagau ?:
Main.Multi-referenceCCCalculations . . . November 11, 2010, at 11:15 AM by Prochnow Jagau ?:
Main.UsingScaledNuclearCharged ? . . . October 07, 2010, at 08:03 PM by jfs ?:
Main.UsingScaledNuclearCharges . . . October 07, 2010, at 08:01 PM by jfs ?:
Profiles.PeterSzalay . . . September 03, 2010, at 02:51 PM by Peter Szalay:
Main.Spin-restrictedAndPartially-spin-adaptedCalculations . . . September 03, 2010, at 02:49 PM by Peter Szalay:
Main.ListOfUsedNuclearG-factors . . . June 29, 2010, at 08:52 AM by ?:
Main.First-orderProperties . . . June 26, 2010, at 09:11 PM by MEH:
Main.MainCommercialTestingLicense ? . . . April 29, 2010, at 05:55 PM by MEH:
Main.MainCommercialLicenseWorkstation ? . . . April 16, 2010, at 06:14 PM by MEH:
Main.ConversionOfComputedElectric-fieldGradientsToQuadrupoleCouplings . . . March 28, 2010, at 02:30 PM by ?:
Main.Configure . . . February 18, 2010, at 07:14 PM by MEH:
Main.CalculationOfDBOCUsingNon-standardIsotopomers . . . December 10, 2009, at 12:33 AM by ?:
Main.AutomatedAddivityAndBasis-setExtrapolationSchemes . . . December 05, 2009, at 04:33 PM by ?:
Profiles.JFS . . . December 05, 2009, at 12:14 AM by ?:
Main.RecommendationsForEOMIP-CCAndEOMEA-CCCalculations . . . October 12, 2009, at 10:42 PM by MEH:
Main.GeometryOptimizationsAndPropertyCalculationsForElectron-attachedStates . . . October 12, 2009, at 10:42 PM by MEH:
Main.GeometryOptimizationsAndPropertyCalculationsForIonizedStates . . . October 12, 2009, at 10:42 PM by MEH:
Main.EOM-CCCalculationsForElectron-attachedStates . . . October 12, 2009, at 10:41 PM by MEH:
Main.ParametersToControlEOMIP-CCAndEOMEA-CCCalculations . . . October 12, 2009, at 10:40 PM by MEH:
Main.HarmonicVibrationalFrequencies . . . August 05, 2009, at 01:21 PM by ?:
Main.Blas . . . May 06, 2009, at 01:56 AM by MEH:
Main.INSTALL . . . May 06, 2009, at 01:48 AM by MEH:
Main.SymmetryTypes . . . April 25, 2009, at 03:01 PM by ?:
Main.CalculationOfAnharmonicForceFields . . . February 04, 2009, at 07:33 AM by ?:
Main.GUINEAExampleOutput . . . January 29, 2009, at 04:02 AM by D Matthews ?:
Main.RecommendationsToGeometryOptimizations . . . January 22, 2009, at 05:54 PM by ?:
Main.GeometryOptimization . . . January 22, 2009, at 05:49 PM by ?:
Main.ImplementationalDetails . . . January 22, 2009, at 12:32 AM by MEH:
Main.RecommendationsForTheUseOfAdditvitySchemesAndBasis-setExtrapolations . . . January 22, 2009, at 12:31 AM by MEH:
Main.AdditionalRecommendationsForExcited-stateTreatments . . . January 22, 2009, at 12:29 AM by MEH:
Main.NewFormatOfAnEntryInTheGENBASFileAvailableWithNextRelease . . . January 22, 2009, at 12:07 AM by MEH:
Main.SpecialBasisSets . . . January 22, 2009, at 12:05 AM by MEH:
Main.KarlsruheBasisSets . . . January 22, 2009, at 12:04 AM by MEH:
Main.Dunning-HuzinagaBasisSets . . . January 22, 2009, at 12:04 AM by MEH:
Main.PopleBasisSets . . . January 22, 2009, at 12:01 AM by MEH:
Main.InputDescriptionForCalculatingVibrationallyAveragedProperties . . . January 22, 2009, at 12:00 AM by MEH:
Main.RecommendationsForTheCalculationOfHarmonicFrequencies . . . January 21, 2009, at 11:58 PM by MEH:
Main.UseOfCartesianCoordinates . . . January 21, 2009, at 11:58 PM by MEH:
Main.RecommendationsForTheCalculationOfFrequency-DependentPolarizabilities . . . January 21, 2009, at 11:57 PM by MEH:
Main.Open-shellCCTreatment . . . January 21, 2009, at 10:27 PM by MEH:
Main.CfourKeywordSection . . . January 21, 2009, at 10:26 PM by MEH:
Main.AdditionalInputSections . . . January 21, 2009, at 10:23 PM by MEH:
Main.Geometry . . . January 21, 2009, at 10:21 PM by MEH:
Main.RecommendationsForCalculatingVibrationallyAveragedProperties . . . January 21, 2009, at 10:07 PM by MEH:
Main.GeometryOptimizationsIncludingDBOC . . . January 21, 2009, at 10:04 PM by MEH:
Main.Third-orderPropertyCalculations . . . January 21, 2009, at 10:00 PM by MEH:
Main.CalculationForNon-standardIsotopologues . . . January 17, 2009, at 12:48 PM by ?:
Main.RecommendationsForECPCalculations . . . January 17, 2009, at 12:45 PM by ?:
Main.RecommendationsForTheCalculationOfRamanIntensities . . . January 16, 2009, at 11:27 PM by MEH:
Main.HarmonicVibrationalFrequenciesForNon-standardIsotopomers . . . January 15, 2009, at 10:35 PM by MEH:
Main.RecommendationsForTheCalculationOfMagnetizabilities . . . January 15, 2009, at 10:35 PM by MEH:
Main.GeometryOptimizationAndPropertyCalculationForExcitedStates . . . January 15, 2009, at 10:30 PM by MEH:
Main.ImplementationalDetailsForCalculatingVibrationallyAveragedProperties . . . January 15, 2009, at 10:28 PM by MEH:
Main.CalculationOfVibrationallyAveragedProperties . . . January 15, 2009, at 10:27 PM by MEH:
Main.CalculationOfFundamentalVibrationalFrequencies . . . January 15, 2009, at 10:07 PM by MEH:
Main.CalculationOfVibration-rotationInteractionConstants . . . January 15, 2009, at 10:07 PM by MEH:
Main.ImplementationalDetailsToDBOCCorrections . . . January 15, 2009, at 09:45 PM by MEH:
Main.TheoreticalDetailsToDBOCCorrections . . . January 15, 2009, at 09:45 PM by MEH:
Main.CalculationOfFrequency-dependentHyperpolarizabilities . . . January 15, 2009, at 09:42 PM by MEH:
Main.CalculationOfFrequency-dependentPolarizabilities . . . January 15, 2009, at 09:40 PM by MEH:
Main.ListOfKeywordsAlphabeticalOrder . . . January 15, 2009, at 09:37 PM by MEH:
Main.ElectronicallyExcitedStatesViaCC-LREOM-CC . . . January 15, 2009, at 09:32 PM by MEH:
Main.CalculationOfMagnetizabilitiesAndRotationalG-tensors . . . January 15, 2009, at 09:31 PM by MEH:
Main.CalculationOfIndirectSpin-spinCouplingConstants . . . January 15, 2009, at 09:28 PM by MEH:
Main.ImplementationalDetailsToTheCalculationOfNuclearSpin-RotationConstants . . . January 15, 2009, at 09:24 PM by MEH:
Main.CalculationOfNuclearSpin-rotationConstants . . . January 15, 2009, at 09:23 PM by MEH:
Main.RecommendationsForNMRChemicalShiftCalculations . . . January 15, 2009, at 09:10 PM by MEH:
Main.CalculationOfNMRChemicalShifts . . . January 15, 2009, at 09:09 PM by MEH:
Main.CalculationOfRamanIntensities . . . January 15, 2009, at 09:09 PM by MEH:
Main.CalculationOfHarmonicFrequenciesAndIRIntensities . . . January 15, 2009, at 09:08 PM by MEH:
Main.Spin-componentScaledMP2Calculations . . . January 15, 2009, at 09:07 PM by MEH:
Main.Hartree-FockStabilityAnalysis . . . January 15, 2009, at 09:06 PM by MEH:
Main.TheoreticalDetailsToPartialAOAlgorithms . . . January 15, 2009, at 09:05 PM by MEH:
Main.CalculationOfVerdetConstants . . . January 15, 2009, at 09:02 PM by MEH:
Main.CalculationOfThird-orderProperties . . . January 15, 2009, at 09:01 PM by MEH:
Main.CalculationOfSecond-orderProperties . . . January 15, 2009, at 09:01 PM by MEH:
Main.CalculationWithExternalOne-electronPerturbation . . . January 15, 2009, at 08:43 PM by MEH:
Main.Basis-setSuperpositionErrorCalculation . . . January 15, 2009, at 08:42 PM by MEH:
Main.CalculationOfFirst-orderProperties . . . January 15, 2009, at 08:40 PM by MEH:
Main.Least-squares-fitOfEquilibriumGeometries . . . January 15, 2009, at 08:39 PM by MEH:
Main.MullikenPopulationAnalysis . . . January 15, 2009, at 08:27 PM by MEH:
Main.UseOfLocalizedOrbitals . . . January 15, 2009, at 08:25 PM by MEH:
Main.Finite-fieldCalculations . . . January 15, 2009, at 08:24 PM by MEH:
Main.Finite-differenceCalculations . . . January 15, 2009, at 08:24 PM by MEH:
Main.AutomatizedAddivityAndBasis-setExtrapolationSchemes . . . January 15, 2009, at 08:23 PM by MEH:
Main.Basis-setSuperpositionErrorsBSSE . . . January 15, 2009, at 08:23 PM by MEH:
Main.DiagonalBorn-OppenheimerCorrections . . . January 15, 2009, at 08:21 PM by MEH:
Main.VibrationallyAveragedProperties . . . January 15, 2009, at 08:18 PM by MEH:
Main.AnharmonicForce-fieldCalculations . . . January 15, 2009, at 08:18 PM by MEH:
Main.GeometryOptimizationForElectronicallyExcitedIonizedOrElectron-attachedStates . . . January 15, 2009, at 08:16 PM by MEH:
Main.Linear-AndQuadraticResponseProperties . . . January 15, 2009, at 08:14 PM by MEH:
Main.Second-orderProperties . . . January 15, 2009, at 12:47 AM by MEH:
Main.RotationalG-tensors . . . January 13, 2009, at 04:39 AM by MEH:
Main.Third-orderProperties . . . January 13, 2009, at 04:32 AM by MEH:
Main.Magnetizabilities . . . January 13, 2009, at 04:31 AM by MEH:
Main.NuclearSpin-rotationConstants . . . January 13, 2009, at 04:27 AM by MEH:
Main.NMRChemicalShifts . . . January 13, 2009, at 04:24 AM by MEH:
Main.Title . . . January 13, 2009, at 02:23 AM by MEH:
Main.RamanIntensities . . . January 12, 2009, at 08:21 PM by MEH:
Main.InfraredIntensities . . . January 09, 2009, at 09:03 PM by MEH:
Main.FittingOfReStructuresToRotationalConstants . . . January 08, 2009, at 09:53 PM by MEH: