Energies and structures in biradical chemistry from the parametric two-electron reduced-density matrix method: applications to the benzene and cyclobutadiene biradicals
Abstract
The treatment of biradical chemistry presents a challenge for electronic structure theory, especially single-reference methods, as it requires the description of varying degrees and kinds of electron correlation.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jan 01, 2015
- Source ID
- 10.1039/c5cp01310k
Entities
People
- Alison L. Mcmanus
- David A Mazziotti
- Erik P. Hoy
Organizations
- Army Research Office
- James Franck Institute
- National Science Foundation
- United States Army
- University of Chicago
- W. M. Keck Foundation