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Change ordering of basis functions within shells #2

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tovrstra opened this issue Aug 18, 2017 · 0 comments

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tovrstra commented Aug 18, 2017

This is the issue with all the detail: theochem/horton#87 The main conclusion is that the ordering of the pure functions (D and up) needs to be changed to be consistent with PySCF, Psi4 and NWChem. See e.g. https://en.wikipedia.org/wiki/Table_of_spherical_harmonics#Real_spherical_harmonics.

Related to theochem/iodata#2 MolSSI/QCSchema#12

tovrstra added this to the 0.2 release milestone

PaulWAyers mentioned this issue

Intuitive representation of molecular basis set theochem/iodata#42

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