development of methods for molecular dynamics
||development of methods for molecular dynamics|
||SNIC Small Compute|
||Morgane Vacher <firstname.lastname@example.org>|
||2016-05-12 – 2020-06-01|
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.