Please follow the instructions here when posting help requests. In particular, I need to know what version of Psi you’re using. There was a bug in the SCF guess in older versions of Psi, and that may be your problem.
Please follow the instructions here when posting help requests. In particular, I need to know what version of Psi you’re using. There was a bug in the SCF guess in older versions of Psi, and that may be your problem.