Journal of chemical theory and computation
Surface Hopping with Fully Correlated Methods.
Ely G F de Miranda, Rafael Souza Mattos, Saikat Mukherjee, Josene M Toldo, Cheol Ho Choi, Márcio T do N Varella, Mario Barbatti
Published: 202610.1021/acs.jctc.5c01529
Abstract
Surface hopping simulations critically depend on the accuracy and robustness of the underlying electronic structure methods. Fully correlated approaches─such as CASPT2, MRCI, L-PDFT, and MRSF-TDDFT─that account for both dynamic and static electron co…
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