Optimized effective potential from a correlated wave function: Optimized effective potential-generalized valence bond (OEP-GVB)

2006 ◽  
Vol 125 (5) ◽  
pp. 054101 ◽  
Author(s):  
Richard P. Muller ◽  
Michael P. Desjarlais
Keyword(s):  
Wave Function ◽  
Effective Potential ◽  
Valence Bond ◽  
Generalized Valence Bond ◽  
Optimized Effective Potential

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.

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