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 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.

ChemInform Abstract: GENERALIZED VALENCE BOND DESCRIPTION OF SIMPLE YLIDES

1984 ◽  
Vol 15 (9) ◽  
Author(s):  
D. A. DIXON ◽  
T. H. JUN. DUNNING ◽  
R. A. EADES ◽  
P. G. GASSMAN
Keyword(s):  
Valence Bond ◽  
Generalized Valence Bond
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