On-the-Fly CASPT2 Surface-Hopping Dynamics

Jae Woo Park*, Toru Shiozaki

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

54 Scopus citations

Abstract

We report the development of programs for on-the-fly surface-hopping dynamics simulations in the gas and condensed phases on the potential energy surfaces computed by multistate multireference perturbation theory (XMS-CASPT2) with full internal contraction. On-the-fly nonadiabatic dynamics simulations are made possible by improving the algorithm for XMS-CASPT2 nuclear energy gradient and derivative coupling evaluation. The program is interfaced to a surface-hopping dynamics program, Newton-X, and a classical molecular dynamics package, tinker, to realize such simulations. On-the-fly XMS-CASPT2 surface-hopping dynamics simulations of 9H-adenine and an anionic GFP model chromophore (para-hydroxybenzilideneimidazolin-5-one) in water are presented to demonstrate the applicability of our program to sizable systems. Our program is implemented in the bagel package, which is publicly available under the GNU General Public License.

Original languageEnglish (US)
Pages (from-to)3676-3683
Number of pages8
JournalJournal of Chemical Theory and Computation
Volume13
Issue number8
DOIs
StatePublished - Aug 8 2017

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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