Molcas Forum

David

Member

Registered: 2017-05-16

Posts: 84

How to use mixed basis set in QM/MM calculations?

Dear MOLCAS developers,

I seem to have not found any instructions in the manual regarding the usage of hybrid basis sets for QM/MM calculations. Could you please advise on how to modify the following input if I intend to use a hybrid basis set in QM/MM? Thanks!

> EXPORT TINKER=$MOLCAS/tinker/bin_qmmm
> COPY $PATH_TO/$Project.xyz $WorkDir/$Project.xyz
> COPY $PATH_TO/$Project.key $WorkDir/$Project.key
&Gateway
Tinker
Basis = STO-3G
Group = Nosym
&Seward
&Espf
External = Tinker
LAMorok