Accession Number:

ADA170719

Title:

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

Descriptive Note:

Final technical rept.,

Corporate Author:

ARMY BALLISTIC RESEARCH LAB ABERDEEN PROVING GROUND MD

Report Date:

1986-05-01

Pagination or Media Count:

19.0

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.

Subject Categories:

  • Atomic and Molecular Physics and Spectroscopy

Distribution Statement:

APPROVED FOR PUBLIC RELEASE