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

Vincenzo Barone

doi:10.1063/1.1824881

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

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

Author

Vincenzo Barone¹

Affiliation

¹ 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

PMID: 15638643
DOI: 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.