Electronic structure, method development and applications
Dnr:
NAISS 2024/22-1534
Type:
NAISS Small Compute
Principal Investigator:
Ignacio Fernández Galván
Affiliation:
Uppsala universitet
Start Date:
2024-12-01
End Date:
2025-12-01
Primary Classification:
10407: Theoretical Chemistry
Webpage:
Allocation
- Centre Storage at NSC: 500 GiB
- Tetralith at NSC: 5 x 1000 core-h/month
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.