DOI: 10.1063/1.1824881 ISSN:
Anharmonic vibrational properties by a fully automated second-order perturbative approach
Vincenzo Barone- Physical and Theoretical Chemistry
- General Physics and Astronomy
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.