The separated electron pair (SEP) model (strongly orthogonal geminals) and methods for its systematic extension have been applied to three different localization schemes for CO. The optimum SEP wave function is obtained for the particular localization scheme that involves three equivalent bent bonds. The major corrections to the SEP model arise from one‐electron transfer terms. Two‐electron transfer terms were important only for those pairs that were not well localized. It was found that the separate definitions of the total intrapair and interpair correlation energies did not depend strongly on the choice of localization scheme.
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry