Anharmonic vibrational properties by a fully automated second-order perturbative approach.
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.
Barone
Vincenzo
V
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