Exploiting rotational and translational
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M. Page; P. Saxe; G.F. Adams; B.H. Lengsfield III
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Article
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1984
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Elsevier Science
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English
โ 340 KB
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.