wavefunction91 / IntegratorXX

Reusable DFT Grids for the Masses
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Minimal basis non-integer Slater-type orbital wave functions #88

Open susilehtola opened 11 months ago

susilehtola commented 11 months ago

An improvement over #87 is to use minimal basis non-integer Slater-type orbital wave functions. Such wave functions have been reported by Koga et al in Int. J. Quantum Chem. 62, 1 (1997).

Unfortunately, this paper does not specify what the employed orbital occupations are. However, the occupations are likely the same as in other works reporting (differences to) numerical Hartree-Fock energies; occupations have been given in e.g. Atomic Data and Nuclear Data Tables 95 (2009) 836