Unitary transformations and pair energies

被引：22

作者：

Bender, C. F. ^{[1
]}

Davidson, E. R. ^{[1
]}

机构：

[1] Univ Washington, Dept Chem, Seattle, WA 98105 USA

来源：

CHEMICAL PHYSICS LETTERS | 1969年 / 3卷 / 01期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/0009-2614(69)80012-6

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

It is demonstrated that for BH the sum of the pair correlation energies depends on the choice of SCF orbitals. The pair correlation energy is defined as the energy improvement in a variational calculation using excitations of only one pair of orbitals. The sum of all pair energies approximates the total correlation energy. The sum of all pair energies is shown to vary with a tunitary transformation among the SCF orbitals. Results are reported for the canonical SCF, Ruedenberg localized SCF, and pair energy optimized SCF orbitals.

引用

页码：33 / 34

页数：2