Analytical nuclear gradients of density-fitted Dirac-Fock theory with a 2-spinor basis

Toru Shiozaki*

*Corresponding author for this work

Research output: Contribution to journalLetterpeer-review

14 Scopus citations

Abstract

An efficient algorithm is presented for evaluating the analytical nuclear gradients of density-fitted four-component relativistic Dirac-Fock theory as an initial step toward realizing large-scale geometry optimization of heavy-element complexes. Our algorithm employs kinetically balanced 2-spinor basis functions for the small components. The computational cost of nuclear gradient evaluation is found to be smaller than that of a Dirac-Fock self-consistent iteration. Timing data are presented for Ir(ppy)3 (61 atoms) using a double-ζ basis set.

Original languageEnglish (US)
Pages (from-to)4300-4303
Number of pages4
JournalJournal of Chemical Theory and Computation
Volume9
Issue number10
DOIs
StatePublished - Oct 8 2013

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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