A general spin-complete spin-flip configuration interaction method
Abstract
A new spin-complete spin-flip configuration interaction (SF-CI) method was developed using the ORMAS-CI algorithm, along with a perturbative correction for capturing dynamic and non-dynamic correlation.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jan 01, 2018
- Source ID
- 10.1039/c7cp06837a
Entities
People
- Joani Mato
- Mark S. Gordon
Organizations
- Iowa State University
- United States Army
- United States Department of Defense
- Yusuf Hamied Department of Chemistry