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Molecular mechanics - a cautionary note

✍ Scribed by David N.J. White; Otto Ermer

Publisher
Elsevier Science
Year
1975
Tongue
English
Weight
216 KB
Volume
31
Category
Article
ISSN
0009-2614

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✦ Synopsis

The use of nonquadratically convergent minimisstion procedures for empirical fcrce-field calculations cnn give rise to misleading dejcriptions of the geometry and symmetry of molecules as well as overestimating the steric energy to some estent.

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