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Molecular Orbital Theory Handy

Molecular Orbital Theory Handy

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Published by opsomath

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Published by: opsomath on Feb 27, 2012
Copyright:Attribution Non-commercial

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05/13/2014

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MOLECULARORBITAL'THEORY
Nicholas
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Handy
DepartmentofChemistry
UniversityofCambridge
LensfieldRoad
Cambridge
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IntroductionGaussianBasisFunctionsandSlaterBasisFunctionsMatrixElementsofDeterminantsandEnergyExpressionsClosedShellSelfConsistentFieldOpen-ShellHigh-SpinSCFTheoryUnrestrictedHartree-Fock(UHF)TheoryElectronCorrelationMeller-PlessetTheorySelfConsistentFieldGradientTheoryBruecknerCoupledClusterTheoryIntroduction
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DensityFunctionalTheoryTheKohn-HohenbergTheoremsTheKohn-ShamEquationsScalingRelationsOneandTwo-ParticleDensityMatricesTheUniformElectronGasBeyondtheLOA,GeneralisedGradientFunctionalsThe:Exchange-CorrelationPotentialNumericalQuadratureImplementationoftheKSEquationsFittingtheDensityGradientTheoryforOFTTheCostofDensityFunctionalCalculationsTheAccuracyofOFTWhyisGGADFTSoSuccessful?DifficultCasesforDFTWhyDoesDFTWork?Examples
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