Exactly Fragment Additive Breakdown of Polarization for Energy Decomposition Analysis Based on the Self-Consistent Field for Molecular Interactions
Author:
Affiliation:
1. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, United States
Funder
Division of Chemistry
University of California Berkeley
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00872
Reference72 articles.
1. Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry
2. Energy decomposition analysis
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4. Nine questions on energy decomposition analysis
5. Generalized Kohn‐Sham energy decomposition analysis and its applications
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1. Occupied-Virtual Orbitals for Chemical Valence with Applications to Charge Transfer in Energy Decomposition Analysis;The Journal of Physical Chemistry A;2024-06-20
2. Quantum chemical modeling of hydrogen binding in metal–organic frameworks: validation, insight, predictions and challenges;Physical Chemistry Chemical Physics;2024
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