Constructing Molecular π-Orbital Active Spaces for Multireference Calculations of Conjugated Systems
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jan 28, 2019
- Source ID
- 10.1021/acs.jctc.8b01196
Entities
People
- Elvira R. Sayfutyarova
- Sharon Hammes-Schiffer
Organizations
- Air Force Office of Scientific Research
- Yale University