A comparative study on seniority-based MO and VB calculations of the singlet and triplet energy gaps of open-shell molecules
Author:
Funder
Natural Science Foundation of China
Publisher
Elsevier BV
Subject
Physical and Theoretical Chemistry,Condensed Matter Physics,Biochemistry
Reference81 articles.
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1. Ab initio valence bond theory: A brief history, recent developments, and near future;The Journal of Chemical Physics;2020-09-07
2. Novel implementation of seniority number truncated valence bond methods with applications to H22 chain;The Journal of Chemical Physics;2019-11-21
3. Performance of the VBSCF method for pericyclic and π bond shift reactions;Journal of Computational Chemistry;2018-12-27
4. Reciprocal transformation of seniority number restricted wave function;The Journal of Chemical Physics;2018-07-28
5. Direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions: The influence of three-index N-representability conditions;The Journal of Chemical Physics;2018-01-14
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