SDFTD3 DAMPING: Difference between revisions
(Created page with "{{DISPLAYTITLE:SDFTD3_DAMPING}} {{TAGDEF|SDFTD3_DAMPING|zero {{!}} rational {{!}} mzero {{!}} mrational {{!}} optimizedpower}} Description: {{TAG|SDFTD3_DAMPING}} sets the type of damping function in the DFT-D3 method implemented in the simple-DFT-D3 package. ---- {{TAG|SDFTD3_DAMPING}} allows to set the type of damping function to be used in the DFT-D3 method implemented in the simple-DFT-D3 package ({{TAG|IVDW}}=15). The available damping functions are {{TAG|S...") |
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== Related tags and articles == | == Related tags and articles == | ||
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Latest revision as of 10:58, 2 March 2026
SDFTD3_DAMPING = zero | rational | mzero | mrational | optimizedpower
Description: SDFTD3_DAMPING sets the type of damping function in the DFT-D3 method implemented in the simple-DFT-D3 package.
SDFTD3_DAMPING allows to set the type of damping function to be used in the DFT-D3 method implemented in the simple-DFT-D3 package (IVDW=15). The available damping functions are SDFTD3_DAMPING=zero,[1] rational,[2] mzero,[3] mrational,[3] and optimizedpower.[4]
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References
- ↑ S. Grimme, J. Antony, S. Ehrlich, and S. Krieg, J. Chem. Phys. 132, 154104 (2010).
- ↑ S. Grimme, S. Ehrlich, and L. Goerigk, J. Comput. Chem. 32, 1456 (2011).
- ↑ a b D. G. A. Smith, L. A. Burns, K. Patkowski, and C. D. Sherrill, Revised Damping Parameters for the D3 Dispersion Correction to Density Functional Theory, J. Phys. Chem. Lett. 7, 2197 (2016).
- ↑ J. Witte, N. Mardirossian, J. B. Neaton, and M. Head-Gordon, Assessing DFT-D3 Damping Functions Across Widely Used Density Functionals: Can We Do Better?, J. Chem. Theory Comput. 13, 2043 (2017).