Direct diabatization based on nonadiabatic couplings: the N/D method

Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP03410A, PaperZoltan Varga, Kelsey A. Parker, Donald G. Truhlar We propose a new diabatization method that is direct, orbital-free, and adiabatic-equivalent based on directly calculated nonadiabatic couplings of states and the adiabatic energy gradients. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry

Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 15, 2018 Category: Chemistry Authors: Zoltan Varga Source Type: research