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Accurate adapted Gaussian basis sets for the atoms from H through Xe

✍ Scribed by F. E. Jorge; E. P. Muniz

Publisher
John Wiley and Sons
Year
1999
Tongue
English
Weight
133 KB
Volume
71
Category
Article
ISSN
0020-7608

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✦ Synopsis

We have applied the generator coordinate Hartree᎐Fock method to generate adapted Gaussian basis sets for the atoms from H through Xe. The Griffin᎐Hill᎐Wheeler᎐Hartree᎐Fock equations are integrated numerically generating accurate basis sets for these atoms. Our atomic wave functions are an improvement over those of Clementi et al. using larger atom-optimized geometrical Gaussian basis sets and Jorge et al. using a universal Gaussian basis set. In all cases, the current wave functions predict total energy results within 6.13 = 10 y4 hartree of the numerical Hartree᎐Fock limit.

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