Electronic structure, method development and applications

Dnr:

SNIC 2017/3-48

Type:

SNAC Small

Principal Investigator:

Ignacio Fernández Galván

Affiliation:

Uppsala universitet

Start Date:

2017-05-02

End Date:

2018-06-01

Primary Classification:

10407: Teoretisk kemi

Webpage:

Allocation

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.