Investigation of a hybrid TCSCF-DFT procedure

P. Borowski, K. D. Jordan, J. Nichols, P. Nachtigall

Research output: Contribution to journalArticlepeer-review

25 Scopus citations

Abstract

In this work a family of hybrid TCSCF-DFT procedures for treating inherently two-configurational species is introduced and applied to the low-lying singlet and triplet states of B2 and C2H4. The hybrid procedures permit self-consistent determination of the orbitals in both the TCSCF and Kohn-Sham subspaces.

Original languageEnglish
Pages (from-to)135-140
Number of pages6
JournalTheoretical Chemistry Accounts
Volume99
Issue number2
DOIs
StatePublished - Apr 1998
Externally publishedYes

Keywords

  • Density functional theory
  • Two-configurational self-consistent field

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