Higher-order correlation energies (SHOC) obtained at lower levels of theory were scaled to arrive at the full configuration interaction (FCI) limit within a particular one-particle basis set. For demonstration of the efficiency of the scaling scheme, molecular examples BH, C2, CN, N2, CH2, H2O, HF, AlH, and H2S were considered.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry