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Exploiting rotational and translational invariance of the energy in derivative calculations in quantum chemistry

✍ Scribed by M. Page; P. Saxe; G.F. Adams; B.H. Lengsfield III

Publisher: Elsevier Science
Year: 1984
Tongue: English
Weight: 340 KB
Volume: 104
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(84)80033-0

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✦ Synopsis

It is shown how the invariance of the Born-Oppenheimer potential energy to overall translations and rotations of a molecule can be used to reduce the computational labor required for derivative evaluations at various orders.

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