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Jack Simons , Henry Eyring Scientist and Professor Chemistry Department University of Utah

Electronic Structure Theory TSTC Session 6. 1. Born-Oppenheimer approx.- energy surfaces 2. Mean-field (Hartree-Fock) theory- orbitals 3. Pros and cons of HF- RHF, UHF 4. Beyond HF- why? 5. First, one usually does HF-how? 6. Basis sets and notations 7. MPn, MCSCF, CI, CC, DFT

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Jack Simons , Henry Eyring Scientist and Professor Chemistry Department University of Utah

Electronic Structure Theory Session 5. Jack Simons , Henry Eyring Scientist and Professor Chemistry Department University of Utah. Common basis set notations: aug-cc-pVTZ, cc-pVQZ, pVDZ .

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Ao exponents - PowerPoint PPT Presentation

Jack Simons , Henry Eyring Scientist and Professor Chemistry Department University of Utah

Jack Simons , Henry Eyring Scientist and Professor Chemistry Department University of Utah