development of methods for molecular dynamics

Dnr:

SNIC 2016/5-25

Type:

SNAC Small

Principal Investigator:

Morgane Vacher

Affiliation:

Uppsala universitet

Start Date:

2016-05-12

End Date:

2018-06-01

Primary Classification:

10407: Teoretisk kemi

Webpage:

Allocation

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.