A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. II. Strongly Correlated MCSCF Wave Functions
Author:
Affiliation:
1. Department of Chemistry and Ames Laboratory USDOE, Iowa State University, Ames, Iowa 50011, United States
Funder
Division of Chemistry
Basic Energy Sciences
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.5b03399
Reference32 articles.
1. A comprehensive analysis of molecule-intrinsic quasi-atomic, bonding, and correlating orbitals. I. Hartree-Fock wave functions
2. A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. III. The Covalent Bonding Structure of Urea
3. A Comprehensive Analysis in Terms of Molecule-Intrinsic Quasi-Atomic Orbitals. IV. Bond Breaking and Bond Forming along the Dissociative Reaction Path of Dioxetane
4. MCSCF Studies of Chemical Reactions: Natural Reaction Orbitals and Localized Reaction Orbitals
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