Abstract
A variation of the frozen-core potential (FCP) method is developed and implemented within the modified version of the method of partial retention of diatomic differential overlap (PRDDO/M). The explicit treatment of core electrons is replaced with a potential based on the actual core-valence integrals rather than upon an arbitrary model potential. The core-valence orthogonality requirement is replaced by an energy shift operator. PRDDO/M/FCP calculations exhibit good agreement with ab initio calculations with the same basis set, while reducing the computational cost significantly.
Original language | English (US) |
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Pages (from-to) | 67-76 |
Number of pages | 10 |
Journal | International Journal of Quantum Chemistry |
Volume | 61 |
Issue number | 1 |
DOIs | |
State | Published - Jan 1 1997 |
Externally published | Yes |
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry