Compute property at given 3D coordinates

1

Dear all,

Is there a function which returns one of the properties accessible through cubeprop() (e.g. electron density), but at any arbitrary 3D coordinate, given a wavefunction? I assume the information itself could be easily computed, given that cubeprop() can return this property if you choose the grid correctly, but this of course comes along with the entire cubefile. I’m thinking of something like this:

```E, wfn = psi4.energy(level_of_theory, return_wfn=True)
result = pointprop(wfn, [x, y, z], tasks="density")```

oeprop() seems to provide some of this functionality, but not for instance electron density.

Thanks and best regards,
Clemens

2

While oeprop can calculate the ESP at user defined grid points (http://psicode.org/psi4manual/master/oeprop.html#sec-oeprop-grid) there is no function to just give the density.
Though I imagine that it would be small task to implement given the ESP routine uses the density.

3

Thanks for the quick reply. Would be great to see that in a future release.

4

I opened an issue for your feature request here:

Can’t say if someone will pick this up quickly. If you are into programming yourself, we would also help you implement it.

5

Fantastic, thank you! I’ll have a look at the code and see if that’s something I could pull off myself.