Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: Theory and application

1987 ◽  
Vol 87 (9) ◽  
pp. 5361-5373 ◽  
Author(s):  
Andrew C. Scheiner ◽  
Gustavo E. Scuseria ◽  
Julia E. Rice ◽  
Timothy J. Lee ◽  
Henry F. Schaefer
Keyword(s):  
Wave Function ◽  
Function Theory ◽  
Coupled Cluster ◽  
Double Excitation ◽  
Analytic Evaluation

Coupled cluster energy derivatives. Analytic Hessian for the closed‐shell coupled cluster singles and doubles wave function: Theory and applications

1990 ◽  
Vol 92 (8) ◽  
pp. 4924-4940 ◽  
Author(s):  
Henrik Koch ◽  
Hans Jo/rgen Aa. Jensen ◽  
Poul Jo/rgensen ◽  
Trygve Helgaker ◽  
Gustavo E. Scuseria ◽  
...  
Keyword(s):  
Wave Function ◽  
Function Theory ◽  
Closed Shell ◽  
Coupled Cluster ◽  
Energy Derivatives ◽  
Cluster Energy

Integral equations and relations for Lamé functions and ellipsoidal wave functions

1968 ◽  
Vol 64 (1) ◽  
pp. 113-126 ◽  
Author(s):  
B. D. Sleeman
Keyword(s):  
Wave Function ◽  
Green’S Function ◽  
Integral Equations ◽  
Green's Function ◽  
Function Theory ◽  
Natural Generalization ◽  
Wave Functions ◽  
Linear Integral ◽  
First Time ◽  
Linear Integral Equations

AbstractNon-linear integral equations and relations, whose nuclei in all cases is the ‘potential’ Green's function, satisfied by Lamé polynomials and Lamé functions of the second kind are discussed. For these functions certain techniques of analysis are described and these find their natural generalization in ellipsoidal wave-function theory. Here similar integral equations are constructed for ellipsoidal wave functions of the first and third kinds, the nucleus in each case now being the ‘free space’ Green's function. The presence of ellipsoidal wave functions of the second kind is noted for the first time. Certain possible generalizations of the techniques and ideas involved in this paper are also discussed.

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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