The application of the MBPT in the localized representation requires that both the occupied and the virtual orbitals obtained by the canonical HF equation should be localized. The localization of the occupied orbitals is straightforward in general by any localization method. It is shown that by using Boys' method the localized virtual orbitals are spatially well separated and transferable not only in minimal basis sets.
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry