Efficient Grouped-Bath Ansatz for Spin-Flip Nonorthogonal Configuration Interaction in Transition-Metal Charge-Transfer Complexes.

ABSTRACT: We introduce a novel grouped-bath ansatz that approximates the spin-flip nonorthogonal configuration interaction (SF-NOCI) ansatz, named SF-GNOCI, which significantly reduces computational cost while preserving accuracy. SF-NOCI, originally developed by Mayhall et al., is a robust and nearly "black-box" electronic structure theory well suited for studying charge-transfer phenomena. It captures orbital relaxation effects for all configurations within the active space, providing a balanced correlation among charge transfer and other states. However, including these relaxation effects for all configurations results in a sharp increase in computational cost, especially for the large active spaces commonly encountered in transition metal complexes. To overcome this challenge, we grouped configu

SUBMITTER: Park J 

PROVIDER: S-EPMC11948338 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature