Solvation

CENSO uses several QM-packages and not all solvents are available for all solvation models throughout the QM-codes. For this reason a user editable file is created in the folder ~/.censo_assets:

The file contains a dictionary of all available solvent models and solvents. If a solvent is not available with a certain solvent model, the user can then choose a replacement solvent within the same solvation model. E.g. if benzene is not available in DCOSMO-RS choose toluene in DCOSMO-RS.

Available solvents in CENSO. 
{   # EXAMPLE
    "solvent-name-in-CENSO":{
        "solvent-model1": ["solvent-name in solvent model","solvent-name USED in solvent model"],
        "solvent-model2": ["null = solvent not found"," replacement solvent USED"],
        "xtb represents ALPB or GBSA" : ["solvent", "solvent],
        "DC = Dielectric Constant: Used for COSMO and DCOSMO-RS
    },
    # END EXAMPLE
    "acetonitrile":{
        "cosmors": ["acetonitrile_c0", "acetonitrile_c0"],
        "dcosmors": ["acetonitrile", "acetonitrile"],
        "xtb": ["acetonitrile", "acetonitrile"],
        "cpcm": ["acetonitrile", "acetonitrile"],
        "smd": ["ACETONITRILE", "ACETONITRILE"],
        "DC": 36.6
    },
    "ch2cl2":{
        "cosmors": ["ch2cl2_c0", "ch2cl2_c0"],
        "dcosmors": [null, "chcl3"],
        "xtb": ["ch2cl2", "ch2cl2"],
        "cpcm": ["CH2Cl2", "CH2Cl2"],
        "smd": ["DICHLOROMETHANE", "DICHLOROMETHANE"],
        "DC": 9.1
    },
}

Warning

The solvent file is directly used in censo and typos will cause the calculations to crash!

Adding a new solvent is as easy as adding a new dictionary entry to the file.

In CENSO several solvent models can be applied. The intention is either a good description of the free energy (keyword: smgsolv) or an implicit effect on a property or geometry (keyword: sm).

(sm) implicit solvation for properties:

  • COSMO [TM]

  • CPCM [ORCA]

  • DCOSMO-RS [TM]

  • ALPB [xtb]

  • GBSA [xtb]

  • SMD [ORCA]

(smgsolv) implicit solvation for free energies:

  • COSMO-RS [COSMO-RS]

  • SMD_Gsolv [ORCA]

  • ALPB_Gsolv [xtb]

  • GBSA_Gsolv [xtb]