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.
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?
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.