The direct self-consistent-field (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 Almlöf et al. developed the principles by which this could be made efficient and thereby provided an example of the semantic approach to computational chemistry in which algorithm development and coding are not compartmentalized.
- Computational chemistry
- Direct self-consistent field method
- Molecular orbital
- Quantum mechanics
- Two-electron integrals