Parallel algorithm for efficient calculation of second derivatives of conformational energy function in internal coordinates

Journal of Computational Chemistry

Volumn 19, Issue 15, 1998, Pages 1716-1723

  Nakamura, Shugo ^a   Ikeguchi, Mitsunori ^a   Shimizu, Kentaro ^a  

^a UNIVERSITY OF TOKYO   (Japan)

Author keywords

Hessian; Internal coordinates; Message passing interface; Newton Raphson optimization; Parallel algorithm

Indexed keywords

EID: 0345202648     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(19981130)19:15<1716::AID-JCC4>3.0.CO;2-Q     Document Type: Article

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