Comparison of Spin-Flip TDDFT-Based Conical Intersection Approaches with XMS-CASPT2.

ABSTRACT: Determining conical intersection geometries is of key importance to understanding the photochemical reactivity of molecules. While many small- to medium-sized molecules can be treated accurately using multireference approaches, larger molecules require a less computationally demanding approach. In this work, minimum energy crossing point conical intersection geometries for a series of molecules have been studied using spin-flip TDDFT (SF-TDDFT), within the Tamm-Dancoff Approximation, both with and without explicit calculation of nonadiabatic coupling terms, and compared with both XMS-CASPT2 and CASSCF calculated geometries. The less computationally demanding algorithms, which do not require explicit calculation of the nonadiabatic coupling terms, generally fare well with the XMS-CASPT2 ref

SUBMITTER: Winslow M 

PROVIDER: S-EPMC8279405 | biostudies-literature | 2020 May

REPOSITORIES: biostudies-literature