About calculations that do not converge

Dear Psi4 specialists,

My name is Lazaro and I am extremely happy to integrate the psi4 users community.

I do have a problem running a couple HF scf calculations. I am using as basis set 6-31G*. These calculations do not converge and they show me at the end the following message:

“psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 100 iterations”

What could I do to fix this problem and make the calculations converge? I would appreciate any directions here.



which PSI4 version do you use?
What have you tried?

Hi I was using HF and calculating the scf for a molecule interacting with water. But when I visualized the interaction actually it created very weird bonds and valence. Could that be the cause?

Kindly, Lazaro

Could you post either the output file, or the Psi4 input and the version number of Psi4 that you used? The version number is at the top. See instructions here.

Also, check your geometry units (bohrs vs Angstrom)

Yeah I actually just check it and in the .in that did not converge it was not a normal geometry. Thanks for the advise. Kindly, Lazaro