Orbital Energies for Seniority-Zero Wave Functions
Author:
Affiliation:
1. Institute of Physical Chemistry, Karlsruhe Institute of Technology, D-76131 Karlsruhe, Germany
Funder
Schweizerische Nationalfonds zur F?rderung der Wissenschaftlichen Forschung
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5b00397
Reference51 articles.
1. Seniority and orbital symmetry as tools for establishing a full configuration interaction hierarchy
2. Configuration interaction wave functions: A seniority number approach
3. Reduced Density Matrices of Atoms and Molecules. I. The 2 Matrix of Double‐Occupancy, Configuration‐Interaction Wavefunctions for Singlet States
4. Split-localized orbitals can yield stronger configuration interaction convergence than natural orbitals
5. Seniority number in spin-adapted spaces and compactness of configuration interaction wave functions
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