Firefly and PC GAMESS-related discussion club



Learn how to ask questions correctly


Re^5: problematic SCF convergence

Pedro Silva
pedros@ufp.edu.pt


Have you tried the "combo" program avalable elsewhere in this site? You can use to combine optimized orbitals obtained separately for different part of you system (e.g. you may split your molecule into a graphene moiety and a Ni-O-O part, get a $VEC group for each of those, and combo will use those orbitals to builh d a guess for the whole system)

What energy do you get for the �state with antiferromagnetic coupling (MULT=1)?


[ Previous ] [ Next ] [ Index ]           Fri Apr 1 '11 5:57pm
[ Reply ] [ Edit ] [ Delete ]           This message read 689 times