Improved Single-Center LCAO SCF Calculations on HF and CH4

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Abstract
Calculations within the LCAO SCF framework utilizing large basis sets of Slater orbitals centered at the heavy nucleus are carried out on HF and CH4 in order to assess the feasibility of computing near‐Hartree—Fock wavefunctions and energies for simple AHn‐type molecules. Considerable improvement is obtained over previous results found by the single‐center method, but it is concluded that it is not economically possible to extend the calculations to the accuracy given by poly‐centered methods.
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