NASA NTRS · 19750034865
Lower bounds to energies for cusped-gaussian wavefunctions
Abstract
Calculations for the ground states of H, He, and Be, conducted by Steiner and Sykes (1972), show that the inclusion of a very small number of cusp functions can lead to a substantial enhancement of the quality of the Gaussian basis used in molecular wavefunction computations. The properties of the cusped-Gaussian basis are investigated by a calculation of lower bounds concerning the ground state energy of the hydrogen atom.
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Eaves, J. O., Walsh, B. C., Steiner, E.. 1974-08-21. Lower bounds to energies for cusped-gaussian wavefunctions. https://ntrs.nasa.gov/citations/19750034865
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