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• Main.SpecialTopics . . . June 16, 2026, at 11:08 AM by ?:
• Main.AddivityAndBasis-setExtrapolationTechniques . . . May 12, 2026, at 10:58 AM by ?:
• Main.MINTIntegralPackage . . . April 08, 2026, at 02:38 PM by ?:
• Main.Manual . . . April 08, 2026, at 02:35 PM by ?:
• Main.CholeskyDecompsition . . . April 08, 2026, at 02:34 PM by ?:
• Main.BasisSetsUpToI-functions . . . April 08, 2026, at 02:30 PM by ?:
• Main.ListOfKeywordsInAlphabeticalOrder . . . April 08, 2026, at 01:55 PM by ?:
• Main.HomePage . . . April 01, 2026, at 05:00 PM by ?:
• Main.ColeskyDecomposition . . . April 01, 2026, at 04:54 PM by ?:
• Main.Authors . . . March 30, 2026, at 07:43 PM by ?:
• Main.CholeskyDecomposition . . . March 30, 2026, at 09:46 AM by ?:
• Main.Bibliography . . . March 30, 2026, at 09:42 AM by ?:
• Main.Impressum . . . February 13, 2026, at 09:22 AM by MEH:
• Main.QuantumChemicalMethods . . . December 22, 2025, at 01:20 PM by ?:
• Main.ListOfUsedAtomicMasses . . . December 03, 2025, at 04:36 PM by MEH:
• Main.TheoreticalDetailsToTheCalculationOfNuclearSpin-RotationConstants . . . December 03, 2025, at 04:35 PM by MEH:
• Main.Download . . . October 20, 2025, at 10:36 AM by MEH:
• Main.RelativisticEffects . . . March 11, 2025, at 11:00 AM by ?:
• Main.EOMAndCC-LRMethodsForExcitedIonizedAndElectron-attachedStates . . . April 02, 2024, at 02:40 PM by ?:
• Main.InterfaceToQCUMBRE . . . October 06, 2023, at 01:12 PM by MEH:
• Main.Carbon . . . September 19, 2023, at 01:12 PM by MEH:
• Main.BasisSets . . . September 06, 2023, at 01:10 PM by ?:
• Site.SideBar . . . August 26, 2023, at 03:26 PM by ?:
• Main.Contact . . . 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.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.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.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.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: