• View
• Edit
• History
• Print

Recent Changes

• ListOfUsedAtomicMasses . . . December 03, 2025, at 04:36 PM by MEH:
• TheoreticalDetailsToTheCalculationOfNuclearSpin-RotationConstants . . . December 03, 2025, at 04:35 PM by MEH:
• QuantumChemicalMethods . . . November 22, 2025, at 11:29 AM by ?:
• Download . . . October 20, 2025, at 10:36 AM by MEH:
• ListOfKeywordsInAlphabeticalOrder . . . March 11, 2025, at 11:37 AM by ?:
• SpecialTopics . . . March 11, 2025, at 11:10 AM by ?:
• CholeskyDecomposition . . . March 11, 2025, at 11:05 AM by ?:
• RelativisticEffects . . . March 11, 2025, at 11:00 AM by ?:
• ColeskyDecomposition . . . March 11, 2025, at 10:46 AM by ?:
• Authors . . . March 02, 2025, at 06:34 AM by ?:
• Bibliography . . . June 30, 2024, at 10:44 AM by ?:
• HomePage . . . May 17, 2024, at 03:16 PM by MEH:
• EOMAndCC-LRMethodsForExcitedIonizedAndElectron-attachedStates . . . April 02, 2024, at 02:40 PM by ?:
• InterfaceToQCUMBRE . . . October 06, 2023, at 01:12 PM by MEH:
• Carbon . . . September 19, 2023, at 01:12 PM by MEH:
• BasisSets . . . September 06, 2023, at 01:10 PM by ?:
• Manual . . . September 05, 2023, at 06:39 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:
• 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:
• Installation . . . May 21, 2022, at 08:46 AM by MEH:
• MainEvaluationLicense . . . March 24, 2022, at 03:05 PM by MEH:
• ListOfUsedPhysicalConstants . . . February 24, 2022, at 10:45 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?:
• 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 ?:
• 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 ?:
• 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?:
• 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 ?:
• 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:
• 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:
• 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: