Introduction to Computational Quantum …

Introduction to Computational QuantumChemistry: TheoryDr Andrew GilbertRm 118, Craig Building, RSC3108 Course Lectures 2007 IntroductionHartree Fock TheoryConfiguration InteractionLectures1 IntroductionBackgroundThe wave equationComputing chemistry2 Hartree Fock TheoryThe molecular orbital approximationThe self-consistent fieldRestricted and unrestricted HF theory3 Configuration InteractionThe correlation energyConfiguration expansion of the wavefunctionIntroductionHartree Fock TheoryConfiguration InteractionLectures4 Correlated MethodsConfiguration interactionCoupled-cluster theoryPerturbation theoryComputational Cost5 Basis SetsBasis functionsAdditional types of functions6 Density Functional TheoryDensity functionalsThe Hohenberg Kohn theoremsDFT modelsIntroductionHartree Fock TheoryConfiguration InteractionLectures7 Model ChemistriesModel chemistriesIntroductionHartree Fock TheoryConfiguration InteractionLecture1 IntroductionBackgroundThe wave equationComputing chemistry2 Hartree Fock TheoryThe molecular orbital approximationThe self-consistent

Introduction Hartree–Fock Theory Configuration Interaction Background Ab initio quantum chemistry Ab initio means “from the beginning” or “from first

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