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Adapted Gaussian basis sets for atoms Cs to Lr based on the generator coordinate Hartree-Fock method

✍ Scribed by Jorge, F. E.; Librelon, P. R.; Neto, A. Canal

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
152 KB
Volume
19
Category
Article
ISSN
0192-8651

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✦ Synopsis

We have applied a discretized version of the generator coordinate Hartree᎐Fock method to generate adapted Gaussian basis sets for atoms Cs Ž . Ž . Zs55 to Lr Z s 103 . Our Hartree᎐Fock total energy results, for all atoms studied, are better than the corresponding Hartree᎐Fock energy results attained with previous Gaussian basis sets. For the atoms Cs to Lr we have obtained an energy value within the accuracy of 10 y4 to 10 y3 hartree when compared with the corresponding numerical Hartree᎐Fock total energy results.

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