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Contraction of the well‐tempered Gaussian basis sets: The first‐row diatomic molecules
Author(s) -
Dingle T. W.,
Huzinaga S.,
Klobukowski M.
Publication year - 1989
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540100602
Subject(s) - diatomic molecule , atomic physics , neon , dipole , quadrupole , gaussian , chemistry , hartree–fock method , basis set , basis (linear algebra) , electron , superposition principle , physics , molecule , density functional theory , quantum mechanics , computational chemistry , mathematics , argon , geometry
Abstract The well‐tempered Gaussian basis sets (14 s 10 p ) for atoms from lithium to neon were contracted and used in restricted Hartree–Fock calculations on 13 systems: Li 2 (Σ), B 2 (Σ), C 2 (Σ), N 2 (Σ), O 2 (Σ), F 2 (Σ), Ne 2 (Σ), LiF(Σ), BeO(Σ), BF(Σ), CN − (Σ), CO(Σ), and NO + (Σ). Spectroscopic constants ( R e , ω e , ω e x e , B e , α e , and k e ) and one‐electron properties (dipole, quadrupole, and octupole moments at the center of mass and electric field, electric field gradient, potential, and electron density at the nuclei) were evaluated and compared with the Hartree–Fock results. The largest contracted basis set (7 s 6 p 3 d ) gives results very close to the Hartree–Fock values; the remaining differences are attributed to the absence of the f functions in the present basis sets. For Ne 2 , the interaction energy was calculated; the magnitude of the basis‐set superposition error was found to be very small (less than 3 μ E h at 2.8 a 0 and less than 2 μ E h at 5.0 a 0 ).