Automatic Selection of an Active Space for Calculating Electronic Excitation Spectra by MS-CASPT2 or MC-PDFT
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Feb 27, 2018
- Source ID
- 10.1021/acs.jctc.8b00032
Entities
People
- Donald Truhlar
- Jie J. Bao
- Laura Gagliardi
- Sijia S. Dong
Organizations
- Air Force Office of Scientific Research
- University of Minnesota