Title:	Theoretical modelling of photochemical and photophysical systems
DNr:	SNIC 2019/3-199
Project Type:	SNIC Medium Compute
Principal Investigator:	Per-Åke Malmqvist <per-ake.malmqvist@teokem.lu.se>
Affiliation:	Lunds universitet
Duration:	2019-04-01 – 2020-04-01
Classification:	10407
Homepage:	http://www.molcas.org/
Keywords:

Abstract

Photochemical systems, such as e.g. a light harvesting complex, is not just big, but in order to properly compute photochemical reaction, we must be able to describe the excited states with high accuracy. This can be done with the program package MOLCAS, and the current project aims primarily at developing and testing new code, able to cope with the extreme demands in this kind of calculations. Similar problems, at a very different energy scale, will now also be addressed, aiming at photophysics following core excitation/ionization.