I believe you should be able to get RESP charges of a molecule in the presence of point charges.
The NWChem developers are working on modules in the code that can run on GPUs. Currently we have the TCE-CCSD(T) and a prototype plane-wave module, but these are not ready to be released to the public. We are not building a fully GPU based code from scratch but rather are working to bring compute intensive modules to GPUs. With the convergence of CPU and GPU onto one chip, we are working towards the hybrid CPU/GPU programming model.
Bert
[QUOTE=Loftyambition Nov 3rd 7:04 am]Hi, I want to obtain resp charges with the existence of point charges. Can the current version of NWCHEM can do this? And, I heard that NWCHEM will release GPU version. When? If yes, will this GPU version of NWCHEM can obtain resp charges with the existence of point charges?
Please let me know.
Thanks in advance.
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