Gaussian basis sets for the atoms from K through Xe
Keyword(s):
An improved generator coordinate Hartree-Fock (IGCHF) method is used to generate Gaussian basis sets for the atoms from K (Z = 19) through Xe (Z = 54). The Griffin-Hill-Wheeler-HF equations are integrated using the integral discretization technique. The ground state HF total energies obtained by us are compared with those calculated with the original GCHF method and with other approaches reported in the literature. The largest difference between our energy values and the corresponding ones computed with a numerical HF method is equal to 6.003 mhartree for Kr (Z = 36).Key words: improved generator coordinate Hartree-Fock method, Gaussian basis sets, total energies.
2001 ◽
Vol 73
(4)
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pp. 511-517
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2002 ◽
Vol 587
(1-3)
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pp. 9-17
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2005 ◽
Vol 113
(2)
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pp. 69-72
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2000 ◽
Vol 78
(1)
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pp. 15-23
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2005 ◽
Vol 716
(1-3)
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pp. 89-92
Keyword(s):
Adapted Gaussian basis sets for atoms Cs to Lr based on the generator coordinate Hartree-Fock method
1998 ◽
Vol 19
(8)
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pp. 858-865
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