Theoretical modelling of photochemical and photophysical systems

Dnr:

SNIC 2017/1-77

Type:

SNAC Medium

Principal Investigator:

Per-Åke Malmqvist

Affiliation:

Lunds universitet

Start Date:

2017-02-24

End Date:

2018-03-01

Primary Classification:

10407: Teoretisk kemi

Webpage:

http://www.molcas.org/

Allocation

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.