FAQ¶
I want to include solvent effects, do I need COSMO-RS?¶
You do not need COSMO-RS to do ADF calculations with continuum solvation (see COSMO vs COSMO-RS FAQ). If you want to calculate thermodynamic properties like partition coefficients, VLE, solubilities, etc. you do need COSMO-RS. COSMO-RS usually also yields more accurate solvation free energies and pKa values than COSMO.
Do I need to use the ADF module with COSMO-RS?¶
Many researchers and engineers use ADF together with COSMO-RS. If you want to add new compounds that are not yet available in our database, the recommended approach is to use the COSMO-RS Compound task, because COSMO-RS is sensitive to the sigma profile and its parameters are calibrated for profiles generated in this way.
For simpler cases, FastSigma can estimate the sigma profile directly from the SMILES representation of your compound. However, it may not support compounds containing uncommon elements or functional groups, and it does not support ionic compounds.
If FastSigma is not suitable for your compound, you may consider the MOPAC in our DFTB module, which is faster than ADF.
In practice, the expected accuracy is generally in the following order: COSMO-RS Compound task > FastSigma > MOPAC. For more details, please see COSMO result files.
- In particular:
Steps 1–3 describe the COSMO-RS Compound task
Step 6 describes the MOPAC approach
Step 7 describes FastSigma
Can I use a .cosmo file from COSMOlogic, Dmol3, or Gaussian with ADF COSMO-RS?¶
In principle, yes, but your are advised to rerun the COSMO calculation with ADF rather than using sigma profiles from Turbomole, Gaussian, DMol3 or another code. Since ADF uses a slightly different procedure (gas phase optimization followed by COSMO calculation with an infinite dielectric constant) as well as different technical settings (scalar relativistic, triple-zeta Slater-type basis set, integration, surface charge generation with a finer grid), our COSMO-RS implementation has been reparametrized specifically for use with sigma profiles generated in that way. Therefore, you are advised to follow the set procedure in ADF, easiest is to use the COSMO-RS preset in the ADF GUI. See for details: C.C. Pye, T. Ziegler, E. van Lenthe, J.N. Louwen, An implementation of the conductor-like screening model of solvation within the Amsterdam density functional package. Part II. COSMO for real solvents, Can. J. Chem.87, 790 (2009). If you do insist on using sigma profiles generated with the other programs with different defaults, you can use the cosmo2kf utility to convert the plain ascii cosmo files to our binary file format. There are also scripting tools for COSMO-RS to facilitate screening solvent (combinations) for activities, partition coefficients, VLE, etc.
For which compounds do you have sigma profiles in the database?¶
We have text files for the regular compounds and ionic liquids. If you install the databases you can also search on elemental composition.
I have COSMO-RS download permissions but I can not automatically download the COSMO-RS databases?¶
Some firewalls prevent the automatic download of the COSMO-RS database. With your SCM User ID and password you can download the compounds database manually (see also video on how to install it on Windows for AMS2021).