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Geometry optimization in cartesian coordinates: The end of the Z-matrix?

✍ Scribed by Jon Baker; Warren J. Hehre

Publisher: John Wiley and Sons
Year: 1991
Tongue: English
Weight: 511 KB
Volume: 12
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540120510

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✦ Synopsis

Geometry optimization directly in Cartesian coordinates using the EF and GDIIS algorithms with standard Hessian updating techniques is compared and contrasted with optimization in internal coordinates utilizing the well known 2-matrix formalism. Results on a test set of 20 molecules show that, with an appropriate initial Hessian, optimization in Cartesians is just as efficient as optimization in internals, thus rendering it unnecessary to construct a 2-matrix in situations where Cartesians are readily available, for example from structural databases or graphical model builders.

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