MECP Calculations
Minimum energy crossing point applications implemented CREST.
CREST 3.0
Table of contents
- MECP Optimization - Optimization of a benzene MECP with GFN2-xTB
- MECP Screening - (Semi-automated) Screening of benzene MECPs with GFN2-xTB
- Tristate MECP optimization - S0/S1/S2 tristate MECP optimization with GFN0-xTB