Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly

Re^2: frequencies in MCSCF

Jonas Baltrusaitis


the biggets problem with tight OPTTOL is that it would not converge not in 500 nor in 1000 cycles... I tried MCSCF ground state, tried MCSCF 1st excited state, it just doesn;t

are there any parameters which I could tighten to make this optimization to converge?


This message contains the 2827 kb attachment
[ mcscf_opt.rar ]

[ Previous ] [ Next ] [ Index ]           Sat Feb 26 '11 5:41pm
[ Reply ] [ Edit ] [ Delete ]           This message read 644 times