Posted by Jellby on March 23, 2007 at 11:56:17:
I am specifying the molecular geometry with the "coord" emil command. According to the manual, I should be able to select different basis sets for different atoms with "H=STO-3G O=6-31G", but it doesn't say where this should be written. If I put it instead of the usual basis set (">> coord file.xyz basis H=STO-3G O=6-31G") I get the error:
Basis set file BASLIB/H does not exist!
Also, is it possible to set up dummy atoms (no basis, no charge) when using this kind of input?
Thanks