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 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
Sign in / Sign up

Export Citation Format

Share Document