Table of ContentsExtracting Thermochemical Information from ab Initio DataWho needs ab initio data? Who believes ab initio data? Dramatic decline in cost Theory with experiment Superficial overview of quantum chemistry MO theory: Hartree-Fock Basis sets MO theory: electron correlation Popular correlated methods Semiempirical MO theory Multiconfiguration methods Density functional theory Problems to beware when reading or doing Popular composite methods Basis set extrapolation Error in De(H2) (kJ/mol) G2 family of methods CBS family of methods SAC/PCI family of methods BAC-MP4 method Bond strength error vs. bond length |
Author: Karl Irikura
Computational Chemistry Group Physical and Chemical Properties Division National Institute of Standards and Technology Gaithersburg, MD 20899-8380 Email: karl.irikura@nist.gov |