Geometry optimization using symmetry coordinates

H. Kondo; H. H. Jaffé; H. Y. Lee; William J. Welsh

doi:10.1002/jcc.540050111

Geometry optimization using symmetry coordinates

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

Research output: Contribution to journal › Article › peer-review

4 Scopus citations

Abstract

The 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).

Original language	English (US)
Pages (from-to)	84-88
Number of pages	5
Journal	Journal of Computational Chemistry
Volume	5
Issue number	1
DOIs	https://doi.org/10.1002/jcc.540050111
State	Published - Feb 1984
Externally published	Yes

All Science Journal Classification (ASJC) codes

Chemistry(all)
Computational Mathematics

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10.1002/jcc.540050111

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title = "Geometry optimization using symmetry coordinates",

abstract = "The 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).",

author = "H. Kondo and Jaff{\'e}, {H. H.} and Lee, {H. Y.} and Welsh, {William J.}",

year = "1984",

month = feb,

doi = "10.1002/jcc.540050111",

language = "English (US)",

volume = "5",

pages = "84--88",

journal = "Journal of Computational Chemistry",

issn = "0192-8651",

publisher = "John Wiley and Sons Inc.",

number = "1",

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TY - JOUR

T1 - Geometry optimization using symmetry coordinates

AU - Kondo, H.

AU - Jaffé, H. H.

AU - Lee, H. Y.

AU - Welsh, William J.

PY - 1984/2

Y1 - 1984/2

N2 - The 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).

AB - The 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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U2 - 10.1002/jcc.540050111

DO - 10.1002/jcc.540050111

M3 - Article

AN - SCOPUS:84934800754

SN - 0192-8651

VL - 5

SP - 84

EP - 88

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

IS - 1

ER -

Geometry optimization using symmetry coordinates

Abstract

All Science Journal Classification (ASJC) codes

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