| 7:40:44 AM PST - Wed, Feb 10th 2016 |
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Dear nwchem developers,
are there any plans to include geometrical counterpoise correction (Grimme and Coworker: http://www.thch.uni-bonn.de/tc/downloads/gcp/index.html) in nwchem. Additionally to the D3 correction, this lead to low-cost quantum mechanical methods like HF-3c and PBEh-3c.
Since basis sets and HF-exchange can be choosen manually, it would nearly be possible to do PBEh-3c calculations with nwchem but the geometrical counterpoise correction is missing. Since this methods provides a gradient geometry optimization would be affect by this correction and this correction can't be done afterwards.
Is there an easy chance to "update" the gradient or did I just miss the implementation ?
Thank you
Conrad
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