An atomic orbital-based formulation of analytical gradients and nonadiabatic coupling vector elements for the state-averaged complete active space self-consistent field method on graphical processing units
Abstract
We recently presented an algorithm for state-averaged complete active space self-consistent field (SA-CASSCF) orbital optimization that capitalizes on sparsity in the atomic orbital basis set to reduce the scaling of computational effort with respect to molecular size. Here, we extend those algorithms to calculate the analytic gradient and nonadiabatic coupling vectors for SA-CASSCF. Combining the low computational scaling with acceleration from graphical processing units allows us to perform SA-CASSCF geometry optimizations for molecules with more than 1000 atoms. The new approach will make minimal energy conical intersection searches and nonadiabatic dynamics routine for molecular systems with O(102) atoms.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Oct 21, 2015
- Source ID
- 10.1063/1.4932613
Entities
People
- Edward G Hohenstein
- James W. Snyder Jr.
- Nathan Luehr
- Todd Martinez
Organizations
- National Science Foundation
- Nvidia
- SLAC National Accelerator Laboratory
- Stanford University
- United States Department of Defense