Calculation of MP2 and Coupled-Cluster Molecular Properties Using the q-Integral Method

The main purpose of this paper is to report results of quantum mechanical calculation of the H2 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 (MP2) and Coupled-Cluster (C...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2009-12, Vol.113 (52), p.14691-14698
Main Authors: de Oliveira, H. C. B, Rangel, F. C, Esteves, C. S, Vieira, F. M. C, Mundim, K. C
Format: Article
Language:English
Online Access:Get full text
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Summary:The main purpose of this paper is to report results of quantum mechanical calculation of the H2 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 (MP2) 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-ζ (DZV) atomic basis set. The q-Integral method was implemented in the source code of the general ab initio quantum chemistry package GAMESS.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp904807b