Perspective on "Principles for a direct SCF approach to LCAO-MO ab initio calculations" - Almlof J, Faegri K Jr, Korsell K (1982) J Comput Chem 3 : 385-399
Dg. Truhlar, Perspective on "Principles for a direct SCF approach to LCAO-MO ab initio calculations" - Almlof J, Faegri K Jr, Korsell K (1982) J Comput Chem 3 : 385-399, THEOR CH AC, 103(3-4), 2000, pp. 349-352
The direct self-consistent-held (SCF) method recalculates all two-electron
integrals each time they are needed in an SCF calculation. This perspective
article discusses how the original paper on direct SCF by Almlof et al, de
veloped the principles by which this could be made efficient and thereby pr
ovided an example of the semantic approach to computational chemistry in wh
ich algorithm development and coding are not compartmentalized.