Perspective on "Principles for a direct SCF approach to LCAO-MO ab initio calculations"

Research output: Contribution to journalReview articlepeer-review

Abstract

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.

Original languageEnglish (US)
Pages (from-to)349-352
Number of pages4
JournalTheoretical Chemistry Accounts
Volume103
Issue number3-4
DOIs
StatePublished - Feb 2000

Keywords

  • Computational chemistry
  • Direct self-consistent field method
  • Molecular orbital
  • Quantum mechanics
  • Two-electron integrals

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