GVVPT2 energy gradient using a Lagrangian formulation

Journal of Chemical Physics

Volumn 135, Issue 4, 2011, Pages

  Theis, Daniel ^a   Khait, Yuriy G ^a   Hoffmann, Mark R ^a  

^a UNIVERSITY OF NORTH DAKOTA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

LITHIUM COMPOUNDS;

AVOIDED CROSSINGS; CONICAL INTERSECTION; DOUBLE EXCITATIONS; EXCITED SINGLET STATE; FINITE DIFFERENCE CALCULATIONS; GRADIENT EQUATIONS; LAGRANGIAN FORMULATIONS; MULTI REFERENCE CONFIGURATION INTERACTIONS;

LAGRANGE MULTIPLIERS;

EID: 79961078030     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3611049     Document Type: Article

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