Can anyone help try the attached input to see if reproduce my output with a lot of "Failed to converge: " at the end of the output file? In the output, I think the SCF was actually converged and calculation finished correctly. But I don’t understand where these end of file "Failed to converge: " came from. Changing “Au” to “Ag” in the input makes these error disappeared. Thank you.au-test.dat (565 Bytes) au-output.txt (16.2 KB)
btw, as the output shown I am running psi4 1.3.2 installed from installer.
As a quick guess I’d assume this notice stems from the ECP code.
Similar to this: https://github.com/psi4/psi4/issues/1704
I agree with @hokru that the problem is with the ECPs, but #1856 is a better fit for this specific issue. #1856 is about energies, where #1704 is about gradient terms.
I’ve added this as an example if any other developers want to deal with this. ECP capabilities are still, sadly, in beta.