Full Citation: J. Almlöf, K. Faegri, and K. Korsell, "Principles for a direct SCF approach to LCAO–MO ab‐initio calculations", J. Comput. Chem. 3, 385–399 (1982). DOI: 10.1002/jcc.540030314

Date: March 06, 2019

Description

This paper formulates and discusses the principles and structure of an LCAO-MO ab-initio approach, referred to as “direct SCF,” which recalculates all two-electron integrals needed in each SCF iteration.

Keywords = LCAO-MO; SCF; Hartree-Fock; RHF; convergence; acceleration; symmetry blocking; direct; hartree; fock