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

ChemInform Abstract: GENERALIZED VALENCE BOND DESCRIPTION OF THE LOW-LYING STATES OF NICKEL CARBONYL (NICO)

1977 ◽  
Vol 8 (10) ◽  
pp. no-no
Author(s):  
S. P. WALCH ◽  
W. A. III GODDARD
Keyword(s):  
Valence Bond ◽  
Nickel Carbonyl ◽  
Generalized Valence Bond

Excitation energies from time-dependent generalized valence bond method

2015 ◽  
Vol 134 (10) ◽  
Author(s):  
Koushik Chatterjee ◽  
Katarzyna Pernal
Keyword(s):  
Valence Bond ◽  
Time Dependent ◽  
Excitation Energies ◽  
Generalized Valence Bond ◽  
Bond Method

Generalized valence bond studies of metallic bonding: naked clusters and applications to bulk metals

1987 ◽  
Vol 91 (10) ◽  
pp. 2607-2626 ◽  
Author(s):  
Mark H. McAdon ◽  
William A. Goddard
Keyword(s):  
Valence Bond ◽  
Generalized Valence Bond ◽  
Metallic Bonding

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.

Orbital‐based direct inversion in the iterative subspace for the generalized valence bond method

1995 ◽  
Vol 102 (3) ◽  
pp. 1251-1256 ◽  
Author(s):  
Irina V. Ionova ◽  
Emily A. Carter
Keyword(s):  
Valence Bond ◽  
Direct Inversion ◽  
Generalized Valence Bond ◽  
Bond Method

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

Valence bonds in the main group elements. Generalized valence bond description

1991 ◽  
Vol 113 (2) ◽  
pp. 433-440 ◽  
Author(s):  
Richard P. Messmer
Keyword(s):  
Valence Bond ◽  
Main Group ◽  
Main Group Elements ◽  
Generalized Valence Bond ◽  
Valence Bonds
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