Dear Netters,
I am doing some Ab initio calculation on Transition metal compounds. Which
coupling coefficients should I used so that ROHF converge? I am now working on
a heptet ground state and using Roothaan single matrix set of coefficient. It
does not onverge, any suggestion?
Thanks in advance !!!
K.W.Mok
Email:h8714031 : at : hkuxa.hku.hk
Chem.Dept. University of Hong Kong