Jardim, I. N.Treu, O.Martines, MAUDavolos, Marian Rosaly [UNESP]Jafelicci, M.Pinheiro, J. C.2014-05-202014-05-201999-05-18Journal of Molecular Structure-theochem. Amsterdam: Elsevier B.V., v. 464, n. 1-3, p. 15-21, 1999.0166-1280http://hdl.handle.net/11449/31760The Generator Coordinate Hartree-Fock (GCHF) Method is applied to generate extended 14s 8p and 17s 11p Gaussian basis sets for the atoms O and Si, respectively. The role of the weight functions in the assessment of the numerical integration range of the GCHF is shown. The Gaussian basis sets are contracted to [6s4p] O atom and [8s5p] Si atom by the Dunning's segmented contraction scheme. To evaluate the quality of our contracted [6s4p] and [8s5p] bases in molecular calculations we accomplish calculations of total and orbital energies in the Hartree-Fock-Roothaan method for O-2 and SiO molecules. We compare the results obtained with the our (14s 8p) and (17s 11p) bases sets with the of 6-311G basis and with values from the literature. The addition of one d polarization function in the silicon basis and its utilization with the basis for oxygen leads to the calculation of electronic properties and IR Spectrum of high tridymite in space group D-3d. (C) 1999 Elsevier B.V. B.V. All rights reserved.15-21engelectronic properties of high tridymiteIR Spectrum of high tridymitegenerator coordinate HF methodArtigo10.1016/S0166-1280(98)00525-9WOS:000080076700004Acesso restrito4284809342546287