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the_cosmo_model [2020/06/15 14:56]
qianli
the_cosmo_model [2020/06/15 17:07] (current)
may add examples
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 The non vanishing electron density outside the cavity causes an error that can be corrected by the outlying charge correction. This correction uses the potential on the so called outer surface (defined by the radii $R_i+\mbox{rsolv} \times \mbox{routf}$) to estimate a correction term for the screening charges and the energies (A. Klamt and V. Jonas, [[https://dx.doi.org/10.1063/1.472829|J. Chem. Phys.]] **105**, 9972-9981(1996)). The correction will be performed once at the end of a converged SCF calculation. All corrected values can be found in the COSMO output file. The non vanishing electron density outside the cavity causes an error that can be corrected by the outlying charge correction. This correction uses the potential on the so called outer surface (defined by the radii $R_i+\mbox{rsolv} \times \mbox{routf}$) to estimate a correction term for the screening charges and the energies (A. Klamt and V. Jonas, [[https://dx.doi.org/10.1063/1.472829|J. Chem. Phys.]] **105**, 9972-9981(1996)). The correction will be performed once at the end of a converged SCF calculation. All corrected values can be found in the COSMO output file.
  
 +Three example inputs can be found in {{:examples:cosmo_water1.inp}}, {{:examples:cosmo_water2.inp}} and {{:examples:cosmo_water3.inp}}.