A new method for solving correlation pair equations for diatomics is presented and followed by numerical results for the H2 and LiH molecules. The essential feature of the new approach is a numerical representation of both basis two‐electron functions and Coulomb and exchange potentials in pair equations. It is shown that this significantly simplifies the pair function optimization procedure.
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry