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physics.comp-ph2019
Compact Formulae for Three-Center Nuclear Attraction Integrals Over Exponential Type Functions
Richard M. Slevinsky, Hassan Safouhi
In any ab initio molecular orbital (MO) calculations, the major task involves the computation of the so-called molecular multi-center integrals. Multi-center integral calculations…
math.NA2019★ 9 cited
On symmetrizing the ultraspherical spectral method for self-adjoint problems
Jared Lee Aurentz, Richard Mikael Slevinsky
A mechanism is described to symmetrize the ultraspherical spectral method for self-adjoint problems. The resulting discretizations are symmetric and banded. An algorithm is present…