A Lagrangian, integral-density direct formulation and implementation of the analytic CCSD and CCSD(T) gradients

Journal of Chemical Physics

Volumn 118, Issue 7, 2003, Pages 2985-2998

  Hald, Kasper ^a   Halkier, Asger ^a   Jørgensen, Poul ^a   Coriani, Sonia ^b   Hättig, Christof ^c   Helgaker, Trygve ^d  

^a AARHUS UNIVERSITY   (Denmark)

^b UNIVERSITY OF TRIESTE   (Italy)

^c KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

^d UNIVERSITY OF OSLO   (Norway)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; DIFFERENTIATION (CALCULUS); GRADIENT METHODS; INTEGRAL EQUATIONS; LAGRANGE MULTIPLIERS; PERTURBATION TECHNIQUES;

CANONICAL ORBITALS;

MOLECULAR DYNAMICS;

EID: 0037440848     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1531106     Document Type: Article

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