Beyond the Coulson-Fischer point: Characterizing single excitation CI and TDDFT for excited states in single bond dissociations

Phys. Chem. Chem. Phys., 2019, Accepted Manuscript DOI: 10.1039/C9CP04452C, PaperDiptarka Hait, Adam Rettig, Martin Head-Gordon Linear response time dependent density functional theory (TDDFT), which builds upon configuration interaction singles (CIS) and TD-Hartree-Fock (TDHF), is the most widely used class of excited state quantum chemistry methods... The content of this RSS Feed (c) The Royal Society of Chemistry

Source: RSC - Phys. Chem. Chem. Phys. latest articles - September 19, 2019 Category: Chemistry Authors: Diptarka Hait Source Type: research