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Generator coordinate Hartree–Fock method applied to the choice of a contracted Gaussian basis for the second‐row atoms
Author(s) -
Pinheiro J. C.,
Da Silva A. B. F.,
Trsic M.
Publication year - 1997
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(1997)63:5<927::aid-qua3>3.0.co;2-y
Subject(s) - gaussian , dipole , basis (linear algebra) , hartree–fock method , dissociation (chemistry) , chemistry , atomic physics , basis function , sto ng basis sets , bond dissociation energy , generator (circuit theory) , basis set , computational chemistry , quantum mechanics , physics , mathematics , geometry , complete active space , density functional theory , power (physics)
The generator coordinate Hartree–Fock (GCHF) method is employed as a criterion for the selection of a 18 s 12 p Gaussian basis for the atoms Na–Ar. The role of the weight functions in the assessment of the numerical integration range of the GCHF equations is shown. The extended basis is then contracted to (10 s 6 p ) by a standard procedure and in combination with the previously contracted (7 s 5 p ) Gaussian basis for the atoms Li–Ne is enriched with polarization functions. This basis is tested for AlF, SiO, PN, BCl, and P 2 . The properties of interest were HF total energies, MP2 dipolar moments, bond distances, and dissociation energies. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 927–934, 1997