Tutorial - Cosmo-rs

If you need a specific example script for your molecule or property, let me know – I can generate an extended case study.

$PROPERTY SOLUBILITY $COMPONENTS 1 ibuprofen.ibuprofen.cosmo (solid) 2 ethanol.ethanol.cosmo $FUSION 1 350.0 K 29.0 kJ/mol $CONCENTRATION TEMP 298.15 K COSMOtherm has a special IL parameterization. Treat cation and anion separately, then form a pseudocomponent. cosmo-rs tutorial

$PROPERTY VLE PRESSURE 1.01325 bar $COMPONENTS 1 water.water.cosmo 2 ethanol.ethanol.cosmo COMPLIST 1 2 $CONCENTRATION LIQUID MOLEFRAC 0.0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0 $RESULTFILE vle_ethanol_water.out Command line: If you need a specific example script for

$COMPONENTS 1 [BMIM]+.cosmo 2 [PF6]-.cosmo 3 water.cosmo $IONPAIR 1 2 BMIM_PF6 Predict CO₂ solubility in the IL. Use COSMOthermX (GUI) or cosmoquick (Python) to plot σ-profiles. $PROPERTY VLE PRESSURE 1

! BP86 def2-TZVP COSMO(eps=infinity) %cosmo epsilon 9999.0 rsolv 2.0 end Then use orca_2cosmo script. #P BP86/def2TZVP scrf(smd,solvent=generic,read) cosmo(eps=infinity) But Gaussian writes its own COSMO format; convert via gauss2cosmo .