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Segmented contracted basis sets for atoms H through Xe: Sapporo-(DK)-nZP sets (n

✍ Scribed by Takeshi Noro; Masahiro Sekiya; Toshikatsu Koga

Book ID: 105886827
Publisher: Springer
Year: 2012
Tongue: English
Weight: 337 KB
Volume: 131
Category: Article
ISSN: 1432-2234
DOI: 10.1007/s00214-012-1124-z

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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 improvemen