How can I handle with the unconverged nuclear gradients

[ganfisher]

Hello, I'm using pySCF+geomeTRIC to relax the oxidation/reduction state structures of several kinds of common solvent molecules (G2, DMSO...). However, only one molecule (ACN) passed all the relaxation. The error raised by geomeTRIC is due to the unconverged nuclear gradients, but I do not know how to handle with it.

[hjnpark]

Hi @ganfisher,

Could you explain what you mean why "passing the relaxation?"

If you can share the script or command you used to run the calculations along with the error message from geomeTRIC, I can try to help you from there.