scholarly journals Implementation of theZ-vector method in the relativistic-coupled-cluster framework to calculate first-order energy derivatives: Application to the SrF molecule

2015 ◽  
Vol 91 (3) ◽  
Author(s):  
Sudip Sasmal ◽  
Himadri Pathak ◽  
Malaya K. Nayak ◽  
Nayana Vaval ◽  
Sourav Pal
Keyword(s):  
Coupled Cluster ◽  
Vector Method ◽  
Energy Derivatives ◽  
First Order ◽  
Order Energy

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

First-order one-electron properties in the integral-direct coupled cluster singles and doubles model

1997 ◽  
Vol 107 (3) ◽  
pp. 849-866 ◽  
Author(s):  
Asger Halkier ◽  
Henrik Koch ◽  
Ove Christiansen ◽  
Poul Jo/rgensen ◽  
Trygve Helgaker
Keyword(s):  
Coupled Cluster ◽  
First Order

Adiabatic second-order energy derivatives in quantum mechanics

1958 ◽  
Vol 54 (2) ◽  
pp. 251-257 ◽  
Author(s):  
W. Byers Brown ◽  
H. C. Longuet Higgins
Keyword(s):  
Quantum Mechanics ◽  
General Equation ◽  
Canonical Ensemble ◽  
Second Order ◽  
Order Derivative ◽  
Interacting Particles ◽  
Energy Derivatives ◽  
Order Energy ◽  
Classical Analogue ◽  
Image Position

ABSTRACTThe general equation for the adiabatic second-order derivative of the energy En of an eigenstate with respect to parameters λ and λ′ occurring in the Hamiltonian ℋ isThe applications of this equation to molecules (λ, λ′ = nuclear position coordinates) and to enclosed assemblies of interacting particles (λ = λ′ = volume) are discussed, and the classical analogue of the equation for a micro-canonical ensemble is derived.

Berechnung der Spin-Spin-Koppelkonstante von HD mit nichtsingulärem Kontaktoperator / Calculation of the NMR Coupling Constant in HD by Using a Nonsingitlar Contact Operator

1973 ◽  
Vol 28 (11) ◽  
pp. 1866-1868 ◽  
Author(s):  
W. Sänger ◽  
J. Voitländer
Keyword(s):  
Delta Function ◽  
Spin Coupling ◽  
Coupling Constant ◽  
Coupling Energy ◽  
First Order ◽  
Order Energy ◽  
Spatial Part ◽  
Fermi Contact ◽  
Contact Operator ◽  
Spin Spin Coupling

The Fermi contact contribution to the nuclear spin-spin coupling constant of HD is calculated variationally. Instead of the delta-function a modified nonsingular contact spatial part is used. The self-coupling energy becomes finite and the variation of the whole second-order energy due to a non- singular first-order perturbed trial function can be carried out.

Implementation of the incremental scheme for one-electron first-order properties in coupled-cluster theory

2009 ◽  
Vol 131 (15) ◽  
pp. 154102 ◽  
Author(s):  
Joachim Friedrich ◽  
Sonia Coriani ◽  
Trygve Helgaker ◽  
Michael Dolg
Keyword(s):  
Coupled Cluster ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
First Order ◽  
Incremental Scheme
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