Valence Bond Alternative Yielding Compact and Accurate Wave Functions for Challenging Excited States. Application to Ozone and Sulfur Dioxide-Reference-Cited by-同舟云学术

Valence Bond Alternative Yielding Compact and Accurate Wave Functions for Challenging Excited States. Application to Ozone and Sulfur Dioxide

Published:2020-12-15 Issue:1 Volume:17 Page:330-343
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Braïda Benoît¹,Chen Zhenhua²^ORCID,Wu Wei²^ORCID,Hiberty Philippe C.³^ORCID

Affiliation:

1. Laboratoire de Chimie Théorique, Sorbonne Université, UMR7616 CNRS, Paris 75252 France

2. College of Chemistry and Chemical Engineering, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, and the State Key Laboratory of Physical Chemistry of Solid Surfaces, Xiamen University, Xiamen, Fujian 361005, China

3. Université Paris-Saclay, CNRS, Institut de Chimie Physique UMR8000, Orsay 91405, France

Funder

National Natural Science Foundation of China

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00598

Reference78 articles.

1. On the nature of the π → π* ionic excited states: The V state of ethene as a prototype

2. Compact and accurate valence bond functions with different orbitals for different configurations: application to the two-configuration description of F2

3. Compact valence bond functions with breathing orbitals: Application to the bond dissociation energies of F2 and FH

4. Nature of the Differential Electron Correlation in Three-Electron Bond Dissociations. Efficiency of a Simple Two-Configuration Valence Bond Method with Breathing Orbitals

5. Breathing-orbital valence bond method - a modern valence bond method that includes dynamic correlation

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