The simple and efficient a priori BSSE-free SCF method (CHA/F) proposed in the previous parts of this series is extended to the case of open-shell systems treated at the single-determinant UHF level of theory. The appropriate equations were derived and sample calculations are presented on three different (H3+ ⋯ H, H2O ⋯ H, and CH4 ⋯ H) systems.
|Number of pages||8|
|Journal||International Journal of Quantum Chemistry|
|Publication status||Published - Jan 1 1998|
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry