Exploiting rotational and translational invariance of the energy in derivative calculations in quantum chemistry |
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| Authors: | M Page P Saxe GF Adams BH Lengsfield |
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| Institution: | USA Ballistic Research Laboratory, Aberdeen Proving Ground, Maryland 21005, USA |
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| Abstract: | 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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