There is something similar which needs to be documented:
set mixang 45
Should allow you to do what you want. Just set this before "task"
Bert
Quote: Jun 28th 7:57 pmHi, I am trying to compute the ground state of a singlet molecule which is supposed to be antiferromagnetic, but I can't manage to break the symmetry in order to observe the magnetic state even with the commands "ADAPT off" and "SYMM off" using ODFT (spin polarized computation). I guess I need to use an asymmetric atomic density as the initial guess. Is there a way to do so, such as the "Guess=Mix" command in Gaussian ? Thanks in advance. |