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 a TAPE21 (.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 can be 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 http://www.design.che.vt.edu/VT-Databases.html a database of .cosmo files can be found, which were made with a different program. Note that the optimal COSMO-RS parameters may depend on the program chosen.