The importance of solvation for many quantum chemical applications is undisputed. It can have a major impact on reaction energies, the energetic order of conformers and various spectroscopic properties. Solvation models can also be used to routinely calculate environmentally relevant molecular properties such as partition coefficients or vapor pressures reliably by quantum chemistry. While some good implicit solvation models already exist, such as the universal solvation model based on solute electron density (SMD) or the conduction-like screening model for realistic solvation (COSMO-RS), they lack interoperability between different levels of theory and quantum chemistry programs. In addition, some of these approaches have high licensing costs, are not transparent due to their proprietary code or are based on unknown training sets for the important parameterization step. Here we therefore present an extension of the conduction-like polarizable continuum model (CPCM), called CPCM-X. This newly developed and parameterized model uses theories behind COSMO-RS and SMD and combines them into a full-open source code that can easily be used with various quantum chemistry packages (e.g., with DFT in Turbomole or ORCA). While the parameters are optimized for a robust and accurate description of the free energies of solvation of common solvents, the open structure also enables a convenient custom reparameterization for specific use or for efficient lower-level tight binding electronic structure methods.

Open source extended conduction-like polarizable continuum model (CPCM-X)

Fall 2022 abstracts, posters, and presentations will launch in mid-September.

ACS Fall 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.