Analytical energy gradients for second-order multireference perturbation theory using density fitting

Journal of Chemical Physics

Volumn 138, Issue 10, 2013, Pages

  Gyrffy, Werner ^a   Shiozaki, Toru ^a,b   Knizia, Gerald ^a   Werner, Hans Joachim ^a  

^a UNIVERSITY OF STUTTGART   (Germany)

^b NORTHWESTERN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANALYTICAL GRADIENTS; COMPLETE ACTIVE SPACE; GRADIENT CALCULATIONS; INTEGRAL EVALUATION; OPTIMIZED STRUCTURES; PERTURBATION THEORY; SECOND ORDER PERTURBATION THEORY; SELF-CONSISTENT FIELD METHOD;

PHYSICAL CHEMISTRY; PHYSICS;

PERTURBATION TECHNIQUES;

EID: 84875139521     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4793737     Document Type: Article

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