by
Dr. Sotiris Xantheas
Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory Richland, Washington
sotiris.xantheas@pnl.gov
IESL / FORTH (Voutes) - Seminar Room 1 <10-12 am>
1) Brief introduction (Schroedinger's eqn., variation theorem, H-atom) 2) Concept of basis set: Applications to the H-like atoms 3) Concept of electron correlation: Application to the He-atom 4) Independent particle approximation vs. r12-based methods 5) Review of Hartree-Fock approximation (1- and 2-e integrals, UHF, RHF, ROHF) 6) Gaussian vs. Slater type orbitals 7) Hartree-Fock limit 8) Overview of correlation methods: variation vs. perturbation-based methods 9) Simple correlation methods: MP2 10) Higher correlation methods: MCSCF and MRCI 11) Methods for computing molecular interactions, size-consistency, basis set superposition error These will be accompanied towards the end (items 7-10) with appropriate hands-on problems to be solved on the computer using Gaussian and molpro.
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mail to: farantos@iesl.forth.gr