Multi-state non-adiabatic direct-dynamics on propagated diabatic potential energy surfaces
Research output: Contribution to journal › Article
Colleges, School and Institutes
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.
|Journal||Chemical Physics Letters|
|Early online date||11 Mar 2017|
|Publication status||E-pub ahead of print - 11 Mar 2017|
- Direct-dynamics , Diabatisation , vMCG , Thymine