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Mutually consistent integrals for approximate scf-lcao-mo calculations

✍ Scribed by Ilyas Absar

Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
289 KB
Volume
6
Category
Article
ISSN
0020-7608

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Integral approximations for LCAO-SCF cal
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✍ O. Vahtras; J. AlmlΓΆf; M.W. Feyereisen πŸ“‚ Article πŸ“… 1993 πŸ› Elsevier Science 🌐 English βš– 396 KB

Three-center approximations to the four-center integrals occurring in ab initio LCAO calculations are investigated. It is shown that significant gains in computer time can be obtained without sacrificing accuracy, if a suitable expansion basis is chosen.

SCF LCAO MO calculation for MnOβˆ’4
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Ab initio SCF !\_CAO MO calculations, using gaussian-type functions and large basis sets with ncnr Hartree-Fock accuracy, have been carried out for the ground state of the permnnganate ion. The largest calculation performed ap plied 203 primitive gaussians.