compas
SETPOT: Grid of insufficient extent
I was running a rwfnestimate calculation for Barium, using a CSF of: [Xe] 6s(2,) [Xe] 6s(1,)5d(1,) [Xe] 5d(2,)
Double excitations and with the active orbitals: 10s,9p,9d,7f,7g,7h,7i
I received the error: SETPOT: Grid of insufficient extent.
Wondering if this is a limitation of the program/calculations, or if it's a physical hardware limitation of my computer?
I can increase the principle quantum number above 10, so I don't think that's the issue, but I can't seem to increase the orbital angular momentum number past 5 (h).
@mtabulo You can try changing the grid parameters. How to change the parameters is explained in GRASP2018 manual.
I've encountered this issue too, whilst attempting calculations on an O 2- ion. Electron config: [He]2s2 2p6.
The single config calculations work with a non-default grid of NNP = 1990 points. This also works for the 3s expansion of the active set. However, expansions passed the 3s orbital fail.
Even extending NNP to a ridiculous 59000 (100x greater than default) doesn't resolve this issue. I've tried a wide range of grid parameters and none seem to work.
