Lagrangian approach for geometrical derivatives and nonadiabatic coupling terms in MRCISD

Molecular Physics

Volumn 108, Issue 19-20, 2010, Pages 2703-2716

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

^a UNIVERSITY OF NORTH DAKOTA   (United States)

Author keywords

electronic structure theory; energy gradients; multireference CI; nonadiabatic coupling

Indexed keywords

ELECTRONIC STRUCTURE; LITHIUM COMPOUNDS; QUANTUM THEORY;

ELECTRONIC STRUCTURE THEORY; ENERGY GRADIENTS; LA-GRANGIAN APPROACHES; MULTI REFERENCE; MULTICONFIGURATION SELF-CONSISTENT FIELDS; MULTIREFERENCE CONFIGURATION INTERACTION METHODS; NON-ADIABATIC COUPLING; NONADIABATIC COUPLING TERMS;

LAGRANGE MULTIPLIERS;

EID: 78449275604     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2010.521777     Document Type: Conference Paper

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