development of methods for molecular dynamics
Title: development of methods for molecular dynamics
SNIC Project: SNIC 2016/5-25
Project Type: SNIC Small Compute
Principal Investigator: Morgane Vacher <morgane.vacher@univ-nantes.fr>
Affiliation: Uppsala universitet
Duration: 2016-05-12 – 2020-06-01
Classification: 10407
Keywords:

Abstract

The project concerns method development within molceylar dynamics, quantum, semi-classical and classical description of the nuclear motion. An important part of the project is to investigate the possibility to couple the nuclear dynamics to the computation of the potential energy surface on-the-fly using the Molcas quantum chemistry program environment.