Dear UsersI am working on Iodine ligand and trying to create RESP charges.The standard gaussian route section for ESP:#P HF/6-31G* SCF=Tight Pop=MK IOp(6/33=2,6/41=10,6/42=17)There is no available 6-31G* basis set for iodine, so I am going to use gen basis set (6-311G* for iodine atom and 6-31G* for the rest atoms). Is that correct? Any recommendations would be appreciated.thanks
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sun Apr 25 2010 - 05:00:02 PDT
