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

Authors
Citation
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
Citations number
48
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
THEORETICAL CHEMISTRY ACCOUNTS
ISSN journal
1432881X → ACNP
Volume
103
Issue
3-4
Year of publication
2000
Pages
349 - 352
Database
ISI
SICI code
1432-881X(200002)103:3-4<349:PO"FAD>2.0.ZU;2-J
Abstract
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.