| 10:38:37 AM PST - Thu, Feb 28th 2013 |
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We currently only have the zero-damping approach for DFT-D3 in NWChem.
The extension to Becke-Johnson should be relatively easy, especially in our current development version (downloadable) that was cleaned up. If you are interested in implementing the BJ approach in NWChem, you should take the latest development version and include it there. Once you have it tested I can help you get it included in the development branch after which it becomes available to the broader user community. Otherwise, adding the BJ extension will be added to our list of things to do.
Bert (bert.dejong@pnnl.gov)
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