Time-Dependent Multiconfigurational Short-Range Density Functional Theory with Generalized Valence Bond Wave Functions.

ABSTRACT: We present a theory and an efficient implementation of TD-GVB-srDFT, a time-dependent multiconfigurational range-separated density functional theory based on generalized valence bond perfect-pairing (GVB-PP) wave functions. In GVB-srDFT, dynamic correlation effects are incorporated via range-separation of the Coulomb potential, using tailored Kohn-Sham functionals of the density. The present implementation builds on our earlier work on TD-GVB [Hapka et al. J. Chem. Phys. 2022, 156, 174102], which employs direct Hessian techniques for both wave function optimization and linear response. We benchmark the performance of TD-GVB-srDFT for singlet and triplet excitation energies, as well as indirect spin-spin coupling constants (SSCCs). Compared to the underlying GVB-PP mode

SUBMITTER: Hapka M 

PROVIDER: S-EPMC12516726 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature