Hi,
Recently I am using the AMBER/TeraChem interface to conduct QM/MM calculations. In the QM region, there is an iodine atom. Since the common basis set does contain iodine, I need to use the mixing basis set.
For Terachem, the way to specify mixing basis set is something like this:
$multibasis
I lanl2dz_ecp
$end
The basis set for the specific elements should be provided between the "$multibasis" and "$end" lines. And according to the interface information of AMBER, this kind of information can be included in a template file tc_job.tpl. However, the line "$end" was automatically deleted and information after "$end" was ignored in the template file during QM/MM calculations. Terachem then stopped because "No $end found for $multibasis".
Is there a way to fix this problem? Thanks a lot.
Regards,
Yaoyukun Jiang
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Jan 27 2022 - 20:00:03 PST
