Direct diabatization based on nonadiabatic couplings: the N/D method
Abstract
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.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jan 01, 2018
- Source ID
- 10.1039/c8cp03410a
Entities
People
- Donald Truhlar
- Kelsey A Parker
- Zoltán Varga
Organizations
- Air Force Office of Scientific Research
- United States Army
- University of Minnesota
- University of Minnesota Supercomputing Institute
- Yusuf Hamied Department of Chemistry