Posted by steven on October 03, 2007 at 11:35:57:
In Reply to: Re: About the keyword "alter" posted by lily on October 03, 2007 at 03:35:30:
: Yes, I do find the message, such as "Molecular orbitals exchanged: In symmetry 5 : 1 2
: In symmetry 6 : 1 2".I also understand the meaning of warnings. The RASSCF restart with the swapped orbitals, however, it converged to the orbitals which are the same as before swapped. So I think if there is something wrong when I use the keyword.
Keyword ALTE just alters the order of your starting orbitals.
Nothing prevents the orbitals from rotating during the RASSCF ending up with the same.