A reduced-restricted-quasi-Newton-Raphson method for locating and optimizing energy crossing points between two potential energy surfaces

Journal of Computational Chemistry

Volumn 18, Issue 8, 1997, Pages 992-1003

  Anglada, Josep Maria ^a   Bofill, Josep Maria ^b  

^a DEPT OF ENVIRONMENTAL CHEMISTRY   (Spain)

^b UNIVERSITY OF BARCELONA   (Spain)

Author keywords

Conical intersections; Crossing points; Location of funnels; Reduced quasi Newton Raphson method; Restricted step algorithm

Indexed keywords

EID: 0000649754     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(199706)18:8<992::AID-JCC3>3.0.CO;2-L     Document Type: Article

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