Communication: Automatic code generation enables nuclear gradient computations for fully internally contracted multireference theory

Matthew K. MacLeod, Toru Shiozaki

Research output: Contribution to journalArticlepeer-review

57 Scopus citations

Abstract

Analytical nuclear gradients for fully internally contracted complete active space second-order perturbation theory (CASPT2) are reported. This implementation has been realized by an automated code generator that can handle spin-free formulas for the CASPT2 energy and its derivatives with respect to variations of molecular orbitals and reference coefficients. The underlying complete active space self-consistent field and the so-called Z-vector equations are solved using density fitting. The implementation has been applied to the vertical and adiabatic ionization potentials of the porphin molecule to illustrate its capability.

Original languageEnglish (US)
Article number051103
JournalJournal of Chemical Physics
Volume142
Issue number5
DOIs
StatePublished - Feb 7 2015

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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