Posted by jose luis pascual on May 13, 2011 at 19:11:08:
In Reply to: Re: Using of AFRE keyword posted by Coen de Graaf on May 12, 2011 at 14:46:41:
Hola, Coen
Thanks for your info. As you say, it seems very simple. But it seems more involved, because
the inactive orbitals are localized before the freezing criteria is applied and the localization can be very different for geometries that are quite close between them, leading to correlation of different number of electrons and/or different orbitals. This causes
''jumps'' in the energy curves.
That's why I wanted to know more about it! I'm still trying to make it work
Thanks again