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- Authors . . . by ?:
- ListOfKeywordsInAlphabeticalOrder . . . by ?:
- CholeskyDecomposition . . . by ?:
- Bibliography . . . by ?:
- HomePage . . . by MEH:
- TheoreticalDetailsToTheCalculationOfNuclearSpin-RotationConstants . . . by MEH:
- EOMAndCC-LRMethodsForExcitedIonizedAndElectron-attachedStates . . . by ?:
- QuantumChemicalMethods . . . by ?:
- SpecialTopics . . . by ?:
- InterfaceToQCUMBRE . . . by MEH:
- Carbon . . . by MEH:
- BasisSets . . . by ?:
- Manual . . . by ?:
- ListOfUsedAtomicMasses . . . by MEH:
- 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:
- Download . . . December 07, 2022, at 05:11 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:
- RelativisticEffects . . . January 17, 2022, at 10:17 AM by MEH:
- SFX2C-1eGeometryOptimization . . . January 11, 2022, at 09:24 AM by ?:
- SFX2C-1eElectricProperties . . . January 07, 2022, at 08:06 AM by MEH:
- Phosphorous . . . December 30, 2021, at 07:14 PM by ?:
- Silicon . . . December 30, 2021, at 07:11 PM by ?:
- Chlorine . . . December 20, 2021, at 09:11 PM by ?:
- Franck-CondonInterface . . . November 10, 2021, at 06:35 PM by ?:
- Finite-nucleusModelForRelativisticCalculations . . . October 08, 2021, at 10:34 AM by MEH:
- MainCommercialWorkstationLicense . . . August 17, 2021, at 04:04 PM by MEH:
- CalculationOfMolecularProperties . . . April 09, 2021, at 02:25 PM by Jonas Greiner?:
- 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 ?:
- ColeskyDecomposition . . . March 29, 2021, at 08:33 AM by ?:
- Least-squaresFitting . . . February 25, 2021, at 07:18 PM by MEH:
- UsingLinearCombinationsOfOriginalZMATCoordinates . . . February 25, 2021, at 07:13 PM by MEH:
- MainCommercialSiteLicense . . . January 07, 2021, at 12:11 PM by MEH:
- GraphicalInterfacesToJMOLMOLDENAndMOLEKEL . . . November 15, 2020, at 10:25 AM by MEH:
- SACCUnitaryGroup-basedSpin-adaptedCoupled-clusterCalculations . . . October 30, 2020, at 03:37 AM by ddatta?:
- SACCInput . . . October 30, 2020, at 03:33 AM by ddatta?:
- 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:
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