Accurate reaction paths using a Hessian based predictor-corrector integrator

Journal of Chemical Physics

Volumn 120, Issue 21, 2004, Pages 9918-9924

  Hratchian, Hrant P ^a   Schlegel, H Bernhard ^a  

^a WAYNE STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CARTESIAN COORDINATES; MINIMUM ENERGY PATH (MEP); TRANSITION STATE (TS); VARIATIONAL TRANSITION STATE THEORY (VTST);

ALGORITHMS; APPROXIMATION THEORY; COMPUTATIONAL METHODS; DIFFERENTIAL EQUATIONS; ISOMERIZATION; ORGANOMETALLICS; POTENTIAL ENERGY; RATE CONSTANTS;

CHEMICAL REACTIONS;

EID: 2942631315     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1724823     Document Type: Article

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