First order simultaneous optimization of molecular geometry and electronic wave function

Journal of Chemical Physics

Volumn 129, Issue 11, 2008, Pages

  Moss, Christopher L ^a   Li, Xiaosong ^a  

^a UNIVERSITY OF WASHINGTON   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CONVERGENCE OF NUMERICAL METHODS; CURVE FITTING; FUNCTIONS; GEOMETRY; LEAST SQUARES APPROXIMATIONS; OPTIMIZATION;

COMPUTATIONAL COSTS; ELECTRONIC WAVE FUNCTIONS; FIRST ORDERS; GEOMETRY OPTIMIZATIONS; LEAST SQUARES; MOLECULAR GEOMETRIES; POTENTIAL WELLS; SEARCH DIRECTION; SELF-CONSISTENT-FIELD ITERATIONS; SIMULTANEOUS OPTIMIZATION; STATIONARY POINTS;

WAVE FUNCTIONS;

EID: 52349097487     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2977735     Document Type: Article

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