Appropriate values for DFT_RADIAL_POINS and DFT_SPHERICAL_POINTS

1

The default values for these two parameters are 99 and 302, respectively. It is not clear as to what these numbers correspond to, but I am assuming these represent per atom grid points. These numbers seem too low. For example, the default terachem uses 3000 grid points / atom as the default.

I would appreciate expert comments as to how these parameters should be set.

Thanks

2

The default values are fine. With the default 75,302 grid, there are 75*302 = 22650 points per atom (before any are thrown out - see DFT_BASIS_TOLERANCE). You can find the total number of points and other details of your grid if you search for “=> Molecular Quadrature <=” in your output file.

3

Further info http://psicode.org/psi4manual/master/dft.html#grid-selection