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.

{ # 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]