The perturbation contributions to the correlation energy of the H2 molecule are analyzed. This analysis is based on the computer solutions of several two‐electron equations in the Gaussian geminal basis set. The pair equations differ by the choice of the two‐electron interaction potential which may result from distinct infinite summations of correlation diagrams in Rayleigh–Schrödinger perturbation theory.
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry