On 2.: Yes, see http://nwchemgit.github.io/index.php/Release61:Geometry#Applying_constraints_in_geometry_opt... for details.
On 1. This may work in the numerical framework.
Thanks,
Bert
Quote:Noraplanas Jun 4th 3:48 pmHi,
i am new to NWchem and i am considering to use this software for one of my projects.
This project cosnitsts on a FROZEN-fragment attached to a non-FROZEN reactive species. Before switching to NWChem, I would need to know if the following is implemented in NWchem:
1. We need to be capable to run "local" frequncies for the non-Frozen part whicle the frozen atoms are present. I have attempted so with a water molecule and it doesn't seem to run. Should we use numerical frequencies or it is also implemented for analytical?
2. Also we would need to optimize transition states on the reactive species ( not frozen) attached to the Frozen fragment, would that be possible ?
Thanks,
nora |