Exploiting Rotational and Translational Invariance of the Energy in Derivative Calculations in Quantum Chemistry.
Final technical rept.,
ARMY BALLISTIC RESEARCH LAB ABERDEEN PROVING GROUND MD
Pagination or Media Count:
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.
- Atomic and Molecular Physics and Spectroscopy