Practical criterion for the determination of translation factors. IV. Simplified norm method

L. F. Errea, L. Méndez, and A. Riera
Phys. Rev. A 39, 2404 – Published 1 March 1989
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Abstract

Closing the series on the use of the norm method as a practical criterion to determine translation factors, we report a considerable simplification of the computational effort involved in our method. We study the speed of convergence of the sum-over-states expression giving the norms, and the possible use as criteria of rough approximations obtained by truncating this sum to a few states. Our main conclusion is that the rough-approximation method would yield the same translation factors as the exact one, while involving a minimal additional programming effort to that of the evaluation of molecular energies and couplings, and being applicable to semianalytical as well as variational wave functions, state-dependent as well as common translation factors, and package as well as ad hoc molecular programs.

  • Received 13 June 1988

DOI:https://doi.org/10.1103/PhysRevA.39.2404

©1989 American Physical Society

Authors & Affiliations

L. F. Errea, L. Méndez, and A. Riera

  • Departamento de Química, C-XIV, Universidad Autónoma de Madrid, Canto Blanco, 28049 Madrid, Spain

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Vol. 39, Iss. 5 — March 1989

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