Schaefer, Henry F., III Center for Computational Quantum Chemistry, School of Chemical Sciences, University of Georgia, Athens, Georgia.
Last reviewed:January 2020
- Elementary theory
- Basis sets
- Structural predictions
- Energetic predictions
- Beyond Hartree-Fock and density functional theory
- Related Primary Literature
- Additional Reading
A branch of chemistry concerned with the application of quantum mechanics to chemical problems. More specifically, it is concerned with the electronic structure of molecules. Since 1960 the ease with which the quantum chemist may obtain reliable approximate solutions to the nonrelativistic Schrödinger equation has improved by at least eight orders of magnitude. The following is a brief review of developments in ab initio molecular electronic structure theory since 1960. The term “ab initio” implies that no approximations have been made in the one- and two-electron integrals, shown in Eqs. (1) and (2), arising from the ordinary nonrelativistic hamiltonian operator, Eq. (3).
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