CASSCF with Extremely Large Active Spaces Using the Adaptive Sampling Configuration Interaction Method

Daniel S. Levine, Diptarka Hait, Norm M. Tubman, Susi Lehtola, K. Birgitta Whaley, Martin Head-Gordon

Research output: Contribution to journalArticleScientificpeer-review

Original languageEnglish
JournalJournal of Chemical Theory and Computation
Volume16
Issue number4
Pages (from-to)2340-2354
Number of pages15
ISSN1549-9618
DOIs
Publication statusPublished - 14 Apr 2020
Externally publishedYes
MoE publication typeA1 Journal article-refereed

Fields of Science

  • DENSITY-FUNCTIONAL THEORY
  • SELF-CONSISTENT-FIELD
  • 2ND-ORDER PERTURBATION-THEORY
  • ELECTRONIC GROUND-STATE
  • ORBITAL OPTIMIZATION
  • COUPLED-CLUSTER
  • EXCITED-STATES
  • HARTREE-FOCK
  • BASIS-SETS
  • ENERGIES
  • 116 Chemical sciences

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