Posted by Roland Lindh on June 19, 2006 at 08:24:27:
In Reply to: Re: Some questions about molcas's usage posted by Jellby on June 16, 2006 at 15:02:51:
Hi,
the nuclear contribution is trivial and is explicitly listed already in the Seward output (this contribution is added to the nuclear repulsion term). The electronic term is not explicitly listed but is a part of the electronic energy. If you run the calculation without the external field it is again trivial to figure out the electronic term.
Take care,
-roland