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. 2005 Jan 1;122(1):14108.
doi: 10.1063/1.1824881.

Anharmonic vibrational properties by a fully automated second-order perturbative approach

Vincenzo Barone  1
Affiliations

Anharmonic vibrational properties by a fully automated second-order perturbative approach

Vincenzo Barone. J Chem Phys. .

Abstract

This paper describes the implementation of a fully automated code for the building of anharmonic force constants and their use in a second-order perturbative evaluation of vibrorotational parameters. Next, a number of test applications are discussed, which show the strengths and limits of various computational levels.

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