Multi-state non-adiabatic direct-dynamics on propagated diabatic potential energy surfaces

Research output: Contribution to journalArticle

Colleges, School and Institutes

Abstract

An extension of a recent diabatisation scheme for use in direct-dynamics variational multi-configuration Gaussian (DD-vMCG) quantum dynamics calculations is presented which allows the treatment of systems with more than two electronic states. Methodological updates to the DD-vMCG implementation are presented along with applications of the method to 2-, 3- and 4-state models of the butatriene cation. As a demonstration of the utility of the method, results of 3-state, full-dimensional calculations on the DNA base, thymine, are included, showing the energy dissipation through wavefunction population transfer between states.

Details

Original languageEnglish
JournalChemical Physics Letters
Early online date11 Mar 2017
Publication statusE-pub ahead of print - 11 Mar 2017

Keywords

  • Direct-dynamics , Diabatisation , vMCG , Thymine