Electronic structure, method development and applications
Dnr:
NAISS 2024/22-863
Type:
NAISS Small Compute
Principal Investigator:
Ignacio Fernández Galván
Affiliation:
Uppsala universitet
Start Date:
2024-07-01
End Date:
2025-07-01
Primary Classification:
10407: Theoretical Chemistry
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.