In DFT calculations, the wB97xD potential uses the built-in GD2 dispersion model.
Is there any way to "switch" it to the GD3 model, either by manipulating e.g. IOp(3/124) or by defining proper parameters e.g. S6 = 1.00, D = 6.00 and so on?
wB97X-D3 ( see the following JCTC paper) has been developed since 2013, and will be available in Q-Chem in 2015.
You-Sheng Lin, Guan-De Li, Shan-Ping Mao, and Jeng-Da Chai, "Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections ", J. Chem. Theory Comput. 9, 263 (2013).
http://pubs.acs.org/doi/abs/10.1021/ct300715s
wB97X-D3 ( see the following JCTC paper) has been developed since 2013, and will be available in Q-Chem in 2015.
You-Sheng Lin, Guan-De Li, Shan-Ping Mao, and Jeng-Da Chai, "Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections ", J. Chem. Theory Comput. 9, 263 (2013).
http://pubs.acs.org/doi/abs/10.1021/ct300715s
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