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Analytical Hartree–Fock wave functions subject to cusp and asymptotic constraints: He to Xe, Li + to Cs + , H − to I −
Author(s) -
Koga Toshikatsu,
Kanayama Katsutoshi,
Watanabe Shinya,
Thakkar Ajit J.
Publication year - 1999
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1999)71:6<491::aid-qua6>3.0.co;2-t
Subject(s) - cusp (singularity) , wave function , hartree–fock method , range (aeronautics) , principal quantum number , chemistry , quantum mechanics , limit (mathematics) , quantum , atomic physics , physics , mathematical analysis , mathematics , geometry , materials science , quantum dissipation , composite material
Analytical, variational approximations to Hartree–Fock wave functions are constructed for the ground states of all the neutral atoms from He to Xe, the cations from Li + to Cs + , and the stable anions from H − to I − . The wave functions are constrained so that each atomic orbital agrees well with the electron–nuclear cusp condition and has good long‐range behavior. Painstaking optimization of the exponents and principal quantum numbers of the Slater‐type basis functions allows us to reach this goal while obtaining total energies that, at worst, are a few microHartrees above the numerical Hartree–Fock limit values. The wave functions are freely available by anonymous ftp from okapi.chem.unb.ca or upon request to the authors. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 71: 491–497, 1999