title: Anharmonic vibrational properties by a fully automated second-order perturbative approach.
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.
authors.affiliation: Laboratorio di Struttura e Dinamica Molecolare, Dipartimento di Chimica, Università Federico II, Complesso Universitario Monte Sant'Angelo, Via Cintia, I-80126 Naples, Italy. baronev@unina.it
authors.forename: Vincenzo
authors.initials: V
authors.lastname: Barone