An Overview of Self-Consistent Field Calculations Within Finite Basis Sets

Susi Lehtola, Frank Blockhuys, Christian Van Alsenoy

Research output: Contribution to journalArticleScientificpeer-review

Original languageEnglish
JournalMolecules
Volume25
Issue number5
Number of pages23
ISSN1420-3049
DOIs
Publication statusPublished - 1 Mar 2020
MoE publication typeA1 Journal article-refereed

Fields of Science

  • self-consistent field theory
  • hartree-fock
  • density functional theory
  • DENSITY-FUNCTIONAL THEORY
  • HARTREE-FOCK
  • AB-INITIO
  • ORBITAL OPTIMIZATION
  • EXCHANGE-ENERGY
  • EXCITED-STATES
  • WAVE-FUNCTION
  • CONVERGENCE
  • ACCURATE
  • APPROXIMATIONS
  • 116 Chemical sciences

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