[Pw_forum] ENVIRON vs COSMO solvation models
Giuseppe Mattioli
giuseppe.mattioli at ism.cnr.it
Tue Mar 8 12:51:53 CET 2016
Dear All
I was studying the documentation of the ENVIRON 0.2 plugin and it seems that water only is coded as solvent for isolated molecules. I was wondering
whether there is somewhere a subset of variables (which I was not able to found...) that setup alternative dielectric media as in the case of the
COSMO model (cited in the ENVIRON documentation), which basically requires the solvent dielectric constant (ground state DFT) or dielectric
constant+refractive index (TDDFT) only.
Thank you in advance
Giuseppe
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Giuseppe Mattioli
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
v. Salaria Km 29,300 - C.P. 10
I 00015 - Monterotondo Stazione (RM), Italy
Tel + 39 06 90672836 - Fax +39 06 90672316
E-mail: <giuseppe.mattioli at ism.cnr.it>
http://www.ism.cnr.it/english/staff/mattiolig
ResearcherID: F-6308-2012
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