Gaussian geminal basis functions for second-order correlation energy calculations according to the Sinanoǧlu method are optimized with reference to rather crude SCF functions. The optimized geminal basis set is then used in a one-step calculation of the correlation energy with respect to the near-Hartree-Fock reference State. The numerical results for the beryllium atom indicate the usefulness of the proposed technique.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Condensed Matter Physics
- Atomic and Molecular Physics, and Optics
- Surfaces and Interfaces