Extracting Thermochemical Information from ab Initio Data
Who 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