Posted by Giovanni Ghigo on October 02, 2007 at 10:31:31:
In Reply to: About the keyword "alter" posted by lily on September 29, 2007 at 14:45:10:
: When the keyword "alter" is used in the RASSCF module to change the orbitals, I find it sometimes does not work at all, and there is some warnings of large rotation in molecular orbitals you want to change. Please tell me how to solve it.
I cannot answer you by sure because I cannot see your input and output file. However, I do not believe the problem is in the kw ALTEr. If in your output you find (just before the iterations) the message
Molecular orbitals exchanged:
In symmetry 5 : 1 2
In symmetry 6 : 1 2
(this is only an examples, of course) and the RASSCF started the iterations this means that everythings is fine.
The fact that you get warnings due to large rotations and you get again the "wrong" orbitals in your active space is just because the rasscf wants to converge to that orbitals. Numbers never lie !!!