# ADFcrs: COSMO-RS¶

ADFcrs is a utility program ($ADFBIN/adfcrs), which enables ADF users to easily create COSMO-RS jobs. You can use ADFcrs to add compounds, choose the desired property, and to set details of your COSMO-RS job using an easy-to-use graphical user interface. ADFcrs will generate the complete job script for you. This script takes care of running COSMO-RS. You can also use ADFcrs to run these script files and visualize the results. The description of a compound that you want to use should be on a file, and should be a result file of quantum mechanical calculations using COSMO. In ADF such a COSMO result file is called a TAPE21 (.t21) file, or a COSKF (.coskf) file. ADFcrs might also be able to read a result file, for example a .cosmo file, from other programs. If you have installed the ADF package correctly, the adfcrs command is located in$ADFBIN.

If \$ADFBIN is included in your PATH environment variable, you can start the ADFcrs program with the following command:

adfcrs [filename filename2 ...]

The file names are optional. ADFinput handles files that were created by ADFinput before (which have a .crs or .crskf extension), use only one file name in these cases. One can add multiple files, which correspond to different compounds, if these files contain results of quantum mechanical calculations including COSMO on these compounds. these result files should have .t21, .coskf, or .cosmo extension. The file can also be a plain text file with a list of file names (.compoundlist), which contains on each line the filename of a .t21, .coskf, or .cosmo file.

An alternative method to start ADFcrs: select the COSMO-RS command from the SCM menu, or use ADFjobs to start ADFcrs.

Under windows you can start ADFcrs by double-clicking the icon on the desktop.