Thanks a lot for your help! I agree convergence is a black art! I appreciate what you're saying about the ground and excited states I should have thought of that sooner! I think I'll try the DIIS changes you suggested! Thanks!
Hello!
I'm trying to model an interaction between ligands and a heme group using FMO in Gamess.
I've tried to make HMOs for the FMOBND section of the input file (using an Fe-F complex), the HMOs are shown below:
STO-3G 19 5
0 1 0.992624, 0.019366, 0.000000, 0.000000,-0.000001,-0.014838...