Anharmonic vibrational properties by a fully automated second-order perturbative approach
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- 14 December 2004
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 122 (1), 014108
- https://doi.org/10.1063/1.1824881
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.Keywords
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