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Generator coordinate Hartree–Fock method applied to the choice of a contracted Gaussian basis for the second-row atoms

✍ Scribed by J. C. Pinheiro; A. B. F. Da Silva; M. Trsic

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
153 KB
Volume
63
Category
Article
ISSN
0020-7608

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✦ Synopsis

The generator coordinate Hartree᎐Fock GCHF method is employed as a criterion for the selection of a 18 s12 p Gaussian basis for the atoms Na᎐Ar. The role of the weight functions in the assessment of the numerical integration range of the GCHF Ž . equations is shown. The extended basis is then contracted to 10 s6 p by a standard Ž . procedure and in combination with the previously contracted 7s5 p Gaussian basis for the atoms Li᎐Ne is enriched with polarization functions. This basis is tested for AlF, SiO, PN, BCl, and P . The properties of interest were HF total energies, MP2 dipolar moments, 2 bond distances, and dissociation energies.

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Accurate Gaussian basis sets (18s for Li and Be and 20s11p for the atoms from B to Ne) for the first-row atoms, generated with an improved generator coordinate Hartree-Fock method, were contracted and enriched with polarization functions. These basis sets were tested for B 2 , C 2 , BeO, CN -, LiF,

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