Hello Q-Chem community,
I am performing SCF calculations with “BASIS2”, used to set the small basis set to use in basis projection (more information in Q-Chem 4.3 User’s Manual : Dual basis sets), as:
Although in the small basis set the convergence criterion is met, in the large basis set the SCF reaches a point where it says that the convergence criterion is met but the result is “Not a number”:
“177 -3492.4983546993 3.56E-08 Line search: overstep
178 -nan NAN Convergence criterion met”
Do you know what is going on in this situation? Thank you in advance for your time and help.