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Geometry optimization using symmetry coordinates

 

作者: H. Kondo,   H. H. Jaffé,   H. Y. Lee,   William J. Welsh,  

 

期刊: Journal of Computational Chemistry  （WILEY Available online 1984）
卷期: Volume 5, issue 1  

页码: 84-88

 

ISSN:0192-8651

 

年代: 1984

 

DOI:10.1002/jcc.540050111

 

出版商: John Wiley&Sons, Inc.

 

数据来源: WILEY

 

摘要:

AbstractThe use of symmetry coordinates (SC) in geometry optimization is discussed. A computer program incorporating the use of sc, together with analytical calculation of the gradient and quadratic acceleration, is described. Also reported are careful test results on a series of small molecules and typical results with a long series of molecules up to quite large size (40–60 atoms

 

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