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The specific questions: Only $l = 0$ overlaps are (currently) considered, in the spirit of atoms being represented by (only) a spherical charge distribution (point charges). The overlap/attenuation function for the bond capacities is very (!) preliminary. It should be designed to reflect the actual physics, and this is work in progress. However, any ...


10

H2O has 10 electrons, two of which are oxygen 1s. This leaves you eight electrons. These eight electrons fit onto 4 spatial orbitals in a spin-restricted calculation for the singlet. Determining localized orbitals [1] (for periodic boundary conditions these are called Wannier functions), the 4 orbitals localize into two covalent OH bonds, and two lone pairs ...


5

I have got your calculation successfully completed: The final electronic energy is -0.928161992153724 a.u. This computation required 318.38 seconds (walltime). My output (and input) files are here. They are the same as yours, except my ZMAT uses my basis set database, which I don't think will make a difference for you,...


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