Size-consistency corrections for configuration interaction calculations
Abstract
A new formula for estimating the size-consistency error in double-excitation CI calculations is suggested. A generalization to the case of multi-reference CI-D calculations is also proposed. Both corrections are tested on H 2O, BeH 2 and the model H8 for which full-CI comparisons are available.
- Publication:
-
Chemical Physics Letters
- Pub Date:
- May 1988
- DOI:
- 10.1016/0009-2614(88)87431-1
- Bibcode:
- 1988CPL...146..204M