Some comments on the general Hartree—Fock method
Abstract
A study is made of the general Hartree—Fock (GHF) method, in which the basic spin-orbitals may be mixtures of functions having α and β spins. The existence of the solutions to the GHF equations has been proven by Lieb and Simon, and the nature of the various types of solutions has been group theoretically classified by Fukutome. Some numerical applications using Gaussian bases are carried out for some simple systems: the beryllium and carbon atoms and the BH molecule. Some GHF solutions of the general Fukutome-type "torsional spin density waves" (TSDW) were found.
- Publication:
-
Chemical Physics Letters
- Pub Date:
- January 1993
- DOI:
- 10.1016/0009-2614(93)85341-K
- Bibcode:
- 1993CPL...202....1M