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Basic Introduction of Computational Chemistry

Basic Introduction of Computational Chemistry 1 What is Computational Chemistry ? Definition Some examples The relation to the real world 2 Cartoons from "scientist at work; work, scientists, work!" Computational Chemistry A branch of Chemistry That uses equations encapsulating the behavior of matter on an atomistic scale and Uses computers to solve these equations To calculate structures and properties Of molecules, gases, liquids and solids To explain or predict chemical phenomena. See also: Wikipedia, [11/10/2010] [11/10/2010] 3 Computational Chemistry Including: Electron dynamics Time independent ab initio calculations Semi-empirical calculations Classical molecular dynamics Embedded models Coarse grained models Not including: Quantum chromo-dynamics Calculations on Jellium Continuum models Computational fluid dynamics Data mining Rule based derivations 4 Computational Chemistry To explain or predict chemical phenomena : Phenomenon is any observable occurrence Therefore Computational Chemistry has to connect with practical/experimental chemistr

Møller-Plesset Perturbation Theory II The zeroth order energy is the sum of occupied orbital energies The first order energy is the Hartree-Fock energy The energy correction gives an estimate of the interaction of the Hartree-Fock determinant with all singly and double substituted determinants The total energy scales correctly with system size

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  Introduction, Theory, Orbitals, Kofc, Hartree

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