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 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 a database of .coskf files, the COSMO-RS compound database ADFCRS-2010, and an ionic liquid database ADFCRS-IL-2014. 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.

• ADF COSMO calculation
  • ADF COSMO settings
  • Atomic cation or anion
  • Accuracy
  • Cavity construction
• COSMO-RS Database ADFCRS-2010
• COSMO-RS Ionic Liquid Database ADFCRS-IL-2014
• MOPAC COSMO calculation