Exploiting Rotational and Translational Invariance of the Energy in Derivative Calculations in Quantum Chemistry

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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Bibliographic Details
Main Authors: Page,Michael J, Saxe,Paul J, Adams,George F, Lengsfield,Byron H , III
Format: Report
Language:English
Subjects:
Ab Initio calculations
ASH43
Atomic and Molecular Physics and Spectroscopy
Born Oppenheimer method
EIGENVECTORS
HARTREE FOCK APPROXIMATION
INVARIANCE
MOLECULAR ROTATION
MOLECULAR VIBRATION
PE61102A
POTENTIAL ENERGY
QUANTUM CHEMISTRY
WAVE FUNCTIONS
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Description
Summary: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.