Setting up CENSO

The easiest approach is to download a compiled CENSO binary from the release page: There are two versions available censo and censo_w_cefine which contains the latest cefine version (for TURBOMOLE users). The compiled binaries are created with pyinstaller and are linked against GLIBC version 2.19 and will work for GLIBC version 2.19 and above.

Next make CENSO executable, create your global configuration file .censorc and adjust settings to your needs.

$ chmod u+x censo_w_cefine
$ mv censo_w_cefine ~/bin/censo

$ cd ~/path_to_project/
$ censo -newconfig
$ mv censorc_new ~/.censorc

Upon the first usage of CENSO a folder ~/.censo_assets/ will be created. It contains a file ~/.censo_assets/censo_solvents.json with information on all available solvents and solvent models. If a solvent is not available with a certain solvent model, the user can then choose a replacement solvent, e.g. if benzene is not available choose toluene. This file is directly used in censo and typos will cause the calculation with the repective solvent to crash. For further information see section Solvation.

Get additional Information:

Some information is already contained in censo and can be accessed by running:



CENSO interfaces to other codes (ORCA, TURBOMOLE, COSMOtherm). They are not part of CENSO!

CENSO needs other programs in certain versions and will not work properly without them:

  • xTB in version 6.4.0 or above

  • TM in version 7.5.x or above (when using r2scan-3c)

  • ORCA in version 4.x or above

  • cefine in the newest version, when using TURBOMOLE (or use censo_w_cefine)

Run CENSO on a cluster

When submitting a calculation on a cluster architecture the following points have to be considered:

  • Are the program paths in your .censorc file correct (ORCA, xTB, CREST, COSMO-RS)

  • Is the correct TURBOMOLE version sourced in your job-submission file and are the correct environment variables for parallelization set?

  • provide the correct number of available cores to CENSO (P, maxthreads) * (O,omp) = number of cores

  • CENSO will generate a lot of data for each conformer. This data is stored in the CONFX (X=number) folders. If you restart and resubmit a calculation to the cluster, you have to tell your submission script to copy these folders.


CENSO can not be parallelized over several nodes!