On the invariance of the configuration interaction energy with respect to orbital rotations |
| |
| Authors: | Charles W Bauschlicher Jr Harry Partridge |
| |
| Institution: | (1) NASA Ames Research Center, 94035 Moffett Field, CA, USA |
| |
| Abstract: | Summary The invariance of the configuration interaction (CI) energy with respect to orbital rotation is considered. The inclusion of all spin couplings versus only those from the first-order interacting space is considered. A definition for the analog of a second-order CI calculation when inactive electrons are present is proposed. |
| |
| Keywords: | Configuration interaction energy CI Invariance Orbital rotations |
| 本文献已被 SpringerLink 等数据库收录！ |
