COSMO result files¶

COSMO-RS needs as input for the calculation so called COSMO result files for each compound, which are results of quantum mechanical calculation using COSMO. In ADF such a COSMO result file is called an adf.rkf file (previously ADF<=2019 known as TAPE21 or as a .t21 file) or a COSKF file (.coskf). With Fast Sigma such a COSMO result file is a COMPKF file (.compkf). With MOPAC such a COSMO result file is a .cos file, which can be converted to a COSKF file. In other programs such a file could be called a .cosmo file. ADF has databases of .coskf files, the COSMO-RS compound database ADFCRS-2018 (including ionic liquids) and the COSMO-RS polymer database ADFCRS-2019. At https://design.che.vt.edu one may find a database of .cosmo files, which were made with a different program. Note that the optimal COSMO-RS parameters may depend on the program chosen.