Minimum Energy Conical Intersection Optimization Using DFT/MRCI(2).

ABSTRACT: The combined density functional theory and multireference configuration interaction (DFT/MRCI) method is a semiempirical electronic structure approach that is both computationally efficient and has predictive accuracy for the calculation of electronic excited states and for the simulation of electronic spectroscopies. However, given that the reference space is generated via a selected-CI procedure, a challenge arises in the construction of smooth potential energy surfaces. To address this issue, we treat the local discontinuities that arise as noise within the Gaussian progress regression framework and learn the surfaces by explicitly incorporating and optimizing a white-noise kernel. The characteristic polynomial coefficient surfaces of the potential matrix, which are smooth functions of

SUBMITTER: Wang TY 

PROVIDER: S-EPMC11823405 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature