generalized valence bond
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Spin-Coupled Generalized Valence Bond Theory: New Perspectives on the Electronic Structure of Molecules and Chemical Bonds

2021 ◽  
Vol 125 (10) ◽  
pp. 2021-2050
Author(s):  
Thom H. Dunning ◽  
Lu T. Xu ◽  
David L. Cooper ◽  
Peter B. Karadakov
Keyword(s):  
Electronic Structure ◽  
Valence Bond ◽  
Chemical Bonds ◽  
Valence Bond Theory ◽  
Generalized Valence Bond ◽  
Structure Of Molecules ◽  
Bond Theory ◽  
Generalized Valence Bond Theory

Automatic Selection of Active Orbitals from Generalized Valence Bond Orbitals

2020 ◽  
Vol 124 (40) ◽  
pp. 8321-8329
Author(s):  
Jingxiang Zou ◽  
Ke Niu ◽  
Haibo Ma ◽  
Shuhua Li ◽  
Weihai Fang
Keyword(s):  
Valence Bond ◽  
Generalized Valence Bond ◽  
Automatic Selection ◽  
Selection Of

scholarly journals Calculation of dispersion interactions with the geminal-based ring Coupled Cluster Doubles method

2020 ◽  
Vol 139 (9) ◽  
Author(s):  
Á. Margócsy ◽  
Á. Szabados
Keyword(s):  
Wave Function ◽  
Asymptotic Behaviour ◽  
Noble Gas ◽  
Valence Bond ◽  
Coupled Cluster ◽  
Leading Order ◽  
Dispersion Interactions ◽  
Dispersion Energy ◽  
Generalized Valence Bond ◽  
Noble Gas Dimers

Abstract The performance of the recently developed multi-reference extension of ring coupled cluster doubles is investigated for dispersion energy calculations, applied to the generalized valence bond wave function. The leading-order contribution to the dispersion energy is shown to have the correct asymptotic behaviour. Illustrative calculations on noble gas dimers are presented.

Resolving a puzzling anomaly in the spin‐coupled generalized valence bond description of benzene

2020 ◽  
Vol 41 (15) ◽  
pp. 1421-1426
Author(s):  
Lu T. Xu ◽  
David L. Cooper ◽  
Thom H. Dunning
Keyword(s):  
Valence Bond ◽  
Generalized Valence Bond

scholarly journals Generalized Valence Bond Perfect-Pairing Made Versatile Through Electron-Pairs Embedding

2019 ◽  
Vol 15 (8) ◽  
pp. 4430-4439 ◽  
Author(s):  
Ewa Pastorczak ◽  
Hans Jørgen Aagaard Jensen ◽  
Piotr H. Kowalski ◽  
Katarzyna Pernal
Keyword(s):  
Valence Bond ◽  
Electron Pairs ◽  
Generalized Valence Bond

Spin-Coupled Generalized Valence Bond Description of Group 14 Species: The Carbon, Silicon and Germanium Hydrides, XHn (n = 1–4)

2019 ◽  
Vol 123 (12) ◽  
pp. 2401-2419 ◽  
Author(s):  
Lu T. Xu ◽  
Jasper V. K. Thompson ◽  
Thom H. Dunning
Keyword(s):  
Valence Bond ◽  
Group 14 ◽  
Generalized Valence Bond ◽  
Silicon And Germanium

scholarly journals Automatic Construction of the Initial Orbitals for Efficient Generalized Valence Bond Calculations of Large Systems

2018 ◽  
Vol 15 (1) ◽  
pp. 141-153 ◽  
Author(s):  
Qingchun Wang ◽  
Jingxiang Zou ◽  
Enhua Xu ◽  
Peter Pulay ◽  
Shuhua Li
Keyword(s):  
Valence Bond ◽  
Automatic Construction ◽  
Generalized Valence Bond ◽  
Large Systems

scholarly journals Molecular interactions in electron-groups embedding generalized valence bond picture

2018 ◽  
Vol 137 (12) ◽  
Author(s):  
Ewa Pastorczak ◽  
Katarzyna Pernal
Keyword(s):  
Molecular Interactions ◽  
Valence Bond ◽  
Generalized Valence Bond
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