Design of Force Fields for Theoretical Spectroscopy
Title: Design of Force Fields for Theoretical Spectroscopy
SNIC Project: SNIC 2019/3-365
Project Type: SNIC Medium Compute
Principal Investigator: Olav Vahtras <vahtras@kth.se>
Affiliation: Kungliga Tekniska högskolan
Duration: 2019-06-27 – 2020-07-01
Classification: 10407
Keywords:

Abstract

This is a continuation application to 2015/1-230. It involves running a new version of the LoProp, previously interfaced with Dalton, now with VeloxChem our new HPC quantum chemistry code.