Electronic structure, method development and applications
||Electronic structure, method development and applications|
||NAISS Small Compute|
||Ignacio Fernández Galván <Ignacio.Fernandez@kemi.uu.se>|
||2023-12-01 – 2024-12-01|
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.