Molcas Forum

andrewshyichuk

Member

Registered: 2020-02-13

Posts: 93

Tiny interatomic distances

Dear Community,

I want to run a calculation with very small interatomic distances (tried 1e-15 and 1e-8 so far).
I expect many things going south, one of them is NaNs in SCF: " !!! WARNING !!!  NANs encountered".

So, basically, which keywords should I use to make it possible? Default grids will likely do not work, will they?

EDIT: I stand corrected: somebody forgot what the nucleus size even was. Lets say the minimal distance is 1e-5 Angstrom.
With 1e-1 it works.

Last edited by andrewshyichuk (2024-12-12 17:05:11)