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grimme-lab / CPCM-X

Extended conductor-like polarizable continuum solvation model
GNU Lesser General Public License v3.0
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Sacdevel #1

Closed MtoLStoN closed 3 years ago

MtoLStoN commented 3 years ago

Implementation of the COSMO-SAC 2005 model working as intended. Added option to directly read sigma Profiles from file. Sigma Profile creation slightly changed - now working as intended. Added option to change molar fraction for binary mixtures in the COSMO-SAC model (only via source code atm).