Posted by Valera on March 29, 2007 at 17:34:16:
In Reply to: basis sets in ">>coord" posted by Jellby on March 23, 2007 at 11:56:17:
Hi,
: 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!
The syntax is correct. And it works for me...
Could you please, make a bug report and attach the input file.
: Also, is it possible to set up dummy atoms (no basis, no charge) when using this kind of input?
Not quite. From other hand you always can create your own basis set library with dummy basis sets, and use it - but I know, this is not a convinient way.
This feature is in my todo list.
/Valera.