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A universal Gaussian basis set for atoms cerium through lawrencium generated with the generator coordinate Hartree-Fock method

✍ Scribed by Jorge, F. E.; De Castro, E. V. R.; Da Silva, A. B. F.

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
124 KB
Volume
18
Category
Article
ISSN
0192-8651

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✦ Synopsis

The generator coordinate Hartree᎐Fock method is applied to Ž . generate a universal Gaussian basis set for the heavy atoms from Ce Z s 58 Ž . through Lr Z s 103 . The Hartree᎐Fock energies obtained with our universal Gaussian basis set are compared with the new numerical Hartree᎐Fock results of Koga et al., when available, and with geometrical Gaussian basis sets results available in the literature. The universal Gaussian basis set presented here is Ž generated taking into account the shell constraint the sharing of exponential . functions between all s, p, d, and f atomic orbitals , and can be used as starting basis set in ab initio relativistic Hartree᎐Fock᎐Roothaan calculations.

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