Communication: Extended multi-state complete active space second-order perturbation theory: Energy and nuclear gradients

Journal of Chemical Physics

Volumn 135, Issue 8, 2011, Pages

  Shiozaki, Toru ^a   Gyroffy, Werner ^a   Celani, Paolo ^a   Werner, Hans Joachim ^a  

^a UNIVERSITY OF STUTTGART   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

AVOIDED CROSSINGS; BASIS FUNCTIONS; COMPLETE ACTIVE SPACE; CONICAL INTERSECTION; ENERGY GRADIENTS; FIRST-ORDER; MULTI REFERENCE; MULTI STATE; PERTURBATION THEORY; REFERENCE FUNCTIONS; SECOND ORDER PERTURBATION THEORY; UNITARY ROTATION;

COMPUTATION THEORY; GRADIENT METHODS; NUCLEAR ENERGY;

PERTURBATION TECHNIQUES;

EID: 80052408063     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3633329     Document Type: Article

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