title: Calculation of MP2 and coupled-cluster molecular properties using the q-integral method.
abstract: The main purpose of this paper is to report results of quantum mechanical calculation of the H(2) system using the q-Integral method with correlation corrections to the SCF (Self Consistent Field) wave functions included through the Møller-Plesset second-order perturbation (MP(2)) and Coupled-Cluster (CC) theory. Using the q-Integral method, we evaluated potential energy curves, rovibrational spectroscopy constants, rovibrational spectra, interatomic equilibrium distance and longitudinal static hyper(polarizability). All calculations were carried out through the STO-3G, STO-6G, and double-zeta (DZV) atomic basis set. The q-Integral method was implemented in the source code of the general ab initio quantum chemistry package GAMESS.
authors.affiliation: Instituto de Química, Universidade de Brasília, 70919-970 Brasília (DF), Brazil.
authors.forename: H C B
authors.initials: HC
authors.lastname: de Oliveira
authors.forename: F C
authors.initials: FC
authors.lastname: Rangel
authors.forename: C S
authors.initials: CS
authors.lastname: Esteves
authors.forename: F M C
authors.initials: FM
authors.lastname: Vieira
authors.forename: K C
authors.initials: KC
authors.lastname: Mundim