Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets

Susi Lehtola, Lucas Visscher, Eberhard Engel

Research output: Contribution to journalArticleScientificpeer-review

Original languageEnglish
Article number144105
JournalJournal of Chemical Physics
Volume152
Issue number14
Number of pages11
ISSN0021-9606
DOIs
Publication statusPublished - 14 Apr 2020
MoE publication typeA1 Journal article-refereed

Fields of Science

  • INDEPENDENT-PARTICLE MODEL
  • LOCAL SPIN-DENSITY
  • 2-ELECTRON INTEGRALS
  • APPROXIMATION
  • ENERGY
  • 114 Physical sciences
  • 116 Chemical sciences

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