Matrix elements for spin‐adapted configurations
作者： Ernest R. Davidson
关键词:
摘要: It is shown that the turn-over rule which used to simplify matrix elements between spin-projected Slater determinants may also be formation of any orthonormal set spin-coupled determinants. The coefficients for spin-coupling then chosen freely reduce number important configurations in secular equation.
sci-hub.se 参考文章(3)
Annik Bunge, None, Electronic Wavefunctions for Atoms. III. Partition of Degenerate Spaces and Ground State of C The Journal of Chemical Physics. ,vol. 53, pp. 20- 28 ,(1970) , 10.1063/1.1673766
A. D. McLean, B. Liu, Classification of configurations and the determination of interacting and noninteracting spaces in configuration interaction The Journal of Chemical Physics. ,vol. 58, pp. 1066- 1078 ,(1973) , 10.1063/1.1679288
Per-Olov Löwdin, THE NORMAL CONSTANTS OF MOTION IN QUANTUM MECHANICS TREATED BY PROJECTION TECHNIQUE Reviews of Modern Physics. ,vol. 34, pp. 520- 530 ,(1962) , 10.1103/REVMODPHYS.34.520