cpcmx

Extended conductor-like polarizable continuum solvation model

This is an fully Free Software solvation model, based on the original conductor like screening model for realistic solvation (COSMO-RS) model by Klamt et al. in combination with the universal solvation model based on solute electron density (SMD) by Marenich, Cramer and Truhlar. While there are also parameters in this repository, that are optimized for running this library with ORCA and TURBOMOLE, the published version of this model was built to be run with the semi-empirical GFN2-xTB method. However, the final goal of this project is to deliver a robust Free Software solvation framework, which can be reparametrized for the method of choice.