14

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 ...


6

Tensors are extremely useful in physics, since they allow writing down the laws of physics in a manner that doesn't depend on the used coordinate system. The definition of a tensor is in fact "that it transforms like a tensor". Let's assume your original coordinate system is defined by the vectors $\hat{e}_i$, and you want to find the tensor ${\bf ...


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,...


3

I have not used CP2K, but based on the documentation, this should refer to the charge of the whole system. So if you don't have a reason to believe your system is charged, you should treat it as neutral. The reason for the reference keyword when computing the dipole/polarization (or any higher multipole of a molecule/solid) is that for charged systems, ...


Only top voted, non community-wiki answers of a minimum length are eligible