| 11:23:32 AM PST - Mon, Mar 4th 2013 |
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geninterface
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Hi Martin,
I would recommend you take a look at the directory src/geninterface . These routines were written to interface with the VENUS direct dynamics code, when NWChem is the compute engine for energy, gradient, hessian, and frequencies. As you need only energies, this should be pretty easy to utilize the infrastructure there. In the end, VENUS uses the libraries of NWChem and links against them (i.e. like option 2. you are suggesting).
Two of the main developers, Marat Valiev (and also Eric Bylaska), are developing and using approaches more similar to 3. that allow for a more loose coupling between codes, but those are in the development stage. You are more than welcome to contact them and work with them to utilize that infrastructure.
Thanks,
Bert
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