Assessment of Initial Guesses for Self-Consistent Field Calculations. Superposition of Atomic Potentials: Simple yet Efficient

Research output: Contribution to journalArticleScientificpeer-review

Original languageEnglish
JournalJournal of Chemical Theory and Computation
Volume15
Issue number3
Pages (from-to)1593-1604
Number of pages12
ISSN1549-9618
DOIs
Publication statusPublished - Mar 2019
MoE publication typeA1 Journal article-refereed

Fields of Science

  • INDEPENDENT-PARTICLE-MODEL
  • DENSITY-MATRIX MINIMIZATION
  • MOLECULAR-ORBITAL METHODS
  • KOHN-SHAM ORBITALS
  • HARTREE-FOCK
  • BASIS-SETS
  • FUNCTIONAL THEORY
  • SCF CALCULATIONS
  • EXTENDED HUCKEL
  • LESS-THAN
  • 116 Chemical sciences
  • 114 Physical sciences

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