Hello. I want to do emission calculation of Amonafide derivatives. I follow the instruction on Gaussian web page:
http://www.gaussian.com/g_tech/g_ur/k_scrf.htm
I do step 1 to 3, but now i must do step 4. There is an explanation for acetaldehyde calculation:
" As is typical of such cases, the molecule has a plane of symmetry in the ground state but the symmetry is broken in the excited state, so the ground state geometry is perturbed slightly to break symmetry at the start of the optimization."
But what if I use complex compound like Amonafide? If I have to break symmetry or not? If yes, can I change any angle in this molecule or a particular one?