On the automatic restricted-step rational-function-optimization method

Theoretical Chemistry Accounts

Volumn 100, Issue 5-6, 1998, Pages 265-274

  Besalú, Emili ^a   Bofill, Josep Maria ^b  

^a Institut de Quimica Computacional   (Spain)

^b UNIVERSITY OF BARCELONA   (Spain)

Author keywords

Augmented Hessian algorithm; Molecular geometry optimization; Rational function optimization method; Restricted step algorithm; Transition state geometry optimization

Indexed keywords

EID: 0032509028     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s002140050387     Document Type: Article

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