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General contraction of Gaussian basis sets. I. Atomic natural orbitals for first- and second-row atoms

✍ Scribed by Almlöf, Jan; Taylor, Peter R.


Book ID
111928248
Publisher
American Institute of Physics
Year
1987
Tongue
English
Weight
897 KB
Volume
86
Category
Article
ISSN
0021-9606

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Accurate atomic Gaussian basis functions
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Small split-valence Gaussian 3-21SP and 4-22SP basis sets, w Ž .x previously reported for the first-row atoms Chem. Phys. Lett., 229, 151 1996 , have been extended for the second-row elements of the Periodic Table . The total energies of the ground states of the second-row atoms calculated with the