Maximal orbital analysis of molecular wavefunctions
Author:
Affiliation:
1. Department of Chemical and Biological Engineering; University at Buffalo; Buffalo New York, 14260
2. Computational and Data-Enabled Science and Engineering Program; University at Buffalo; Buffalo New York, 14260
Funder
University at Buffalo
Publisher
Wiley
Subject
Computational Mathematics,General Chemistry
Link
http://onlinelibrary.wiley.com/wol1/doi/10.1002/jcc.25385/fullpdf
Reference69 articles.
1. Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I
2. Electronic Population Analysis on LCAO–MO Molecular Wave Functions. II. Overlap Populations, Bond Orders, and Covalent Bond Energies
3. Quantum Theory of Many-Particle Systems. I. Physical Interpretations by Means of Density Matrices, Natural Spin-Orbitals, and Convergence Problems in the Method of Configurational Interaction
4. A new energy decomposition scheme for molecular interactions within the Hartree-Fock approximation
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