Ab Initio Quantum Chemistry
Introduction of Ab Initio Quantum Chemistry Ab initio quantum chemistry is computational chemistry based on quantum chemistry, and it uses physical quantity (electron mass, Plank constant, and electric quantity) and atomic coefficient to strictly calculate the whole integral of the molecule. Ab initio methods are developed based on Born-Oppenheimer, single electron, and non-relativistic approximation which are the solution of the Schrödinger equation without any empirical parameters. The popular methods are Hartree-Fock methods, Post-Hartree-Fock methods, and Monte Carlo methods. Due to its theoretical rigor and accuracy, ab initio methods can be used in small molecules, macromolecules, static properties, and dynamic properties. Scope of Applications Ab initio methods have been applied to the high precision calculation of small molecular systems, quantitative calculation of medium molecular systems, and qualitative calculation of large molecular systems. Molecular property predic...