| 12:57:08 PM PDT - Tue, Jun 28th 2011 |
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| Hi, 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.
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