Electronic structure, method development and applications
Title: Electronic structure, method development and applications
SNIC Project: SNIC 2021/22-860
Project Type: SNIC Small Compute
Principal Investigator: Ignacio Fernández Galván <Ignacio.Fernandez@kemi.uu.se>
Affiliation: Uppsala universitet
Duration: 2021-11-03 – 2022-12-01
Classification: 10407
Keywords:

Abstract

The method development is mainly focused on high-level electron correlation methods (such as CASPT2) as well as structure optimizations (minima, saddle points, conical intersections, reaction paths). Applications are photochemical processes, electronic excited states, bio- and chemiluminescence, noble gas compounds.