Title of article
Gaussian basis sets of 5 zeta valence quality for correlated wave functions
Author/Authors
Jorge، نويسنده , , F.E. and Sagrillo، نويسنده , , P.S. and de Oliveira، نويسنده , , A.R.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2006
Pages
6
From page
558
To page
563
Abstract
Contracted Gaussian basis set of 5 zeta valence quality plus polarization functions for the atoms from H to Ar are presented. We assess the performance of the basis set comparing total HF and second order correlation energies of a sample of diatomic molecules with results obtained numerically or using basis sets reported in the literature. By fitting the directly calculated values through an extrapolation scheme, estimates of the complete basis set limits for second order correlation energy have been obtained. In addition, using some correlated methods, dissociation energies are evaluated and compared with experimental data.
Journal title
Chemical Physics Letters
Serial Year
2006
Journal title
Chemical Physics Letters
Record number
1920889
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