Electronic structure, method development and applications
Title: |
Electronic structure, method development and applications |
DNr: |
NAISS 2024/22-1534 |
Project Type: |
NAISS Small Compute |
Principal Investigator: |
Ignacio Fernández Galván <Ignacio.Fernandez@kemi.uu.se> |
Affiliation: |
Uppsala universitet |
Duration: |
2024-12-01 – 2025-12-01 |
Classification: |
10407 |
Keywords: |
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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.