Abstract
The variational self-consistent field molecular-orbital method is used to compute both atomic and molecular full configuration interaction (FCI) energies of the hydrogen anion and the hydrogen molecule, for the Yukawa potential. The spin orbitals have been expanded as linear combinations of Gaussian basis functions, for which complete analytical formulas for all the required basic integrals are available. Both the ionization potential of the hydrogen anion and the behavior of the molecular properties of the hydrogen molecule have been analyzed in detail with extensive basis sets at the FCI level of theory. Finally, the growing importance of the electron correlation energy as the screening parameter increases has been demonstrated clearly by our calculations.
- Received 6 February 1997
DOI:https://doi.org/10.1103/PhysRevA.56.1642
©1997 American Physical Society