Computational Chemistry Lab
This note describes the following topics: Theoretical
background of computational chemistry, How to do a computational research
project (lab), Potential Energy Surface, Molecular Schrodinger equation, Dirac’s
sea of electrons, Born-Oppenheimer Approximation, Variational Principle,
Hartree-Fock Self-Consistent Field (SCF) Method.
Author(s): The School of Chemistry, Faculty of Exact Sciences, Tel Aviv
University, Israel
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