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Using redundant internal coordinates to optimize equilibrium geometries and transition states

โœ Scribed by Peng, Chunyang; Ayala, Philippe Y.; Schlegel, H. Bernhard; Frisch, Michael J.

Publisher
John Wiley and Sons
Year
1996
Tongue
English
Weight
614 KB
Volume
17
Category
Article
ISSN
0192-8651

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## Abstract A new computational scheme integrating __ab initio__ and molecular mechanics descriptions in different parts of the same molecule is presented. In contrast with previous approaches, this method is especially designed to allow the introduction of molecular mechanics corrections in full g