COSMO and COSMO-RS calculation with Turbomole and COSMOTherm

The method is available for SCF, DFT, and RI-DFT calculations.
Both energies and gradients can be calculated.
No symmetry is allowed (C1).

1. Set up a normal calculation with define
   
   
2. Run comsoprep
   Typically, you change only epsilon (the dielectric constant)
   If there are no hydrogens in the structure, you have to set rsolv also. Set it to the radius of the smallest atom in the molecule (H = 1.30 Å (default), O = 1.72 Å, N = 1.83 Å, C = 2.00 Å, S = 2.16 Å).
   In the radius definition menu, enter
   r all o
   (Note that the radii given are in atomic units, whereas they are written in the control file in Ångström).
   
   
3. Now you can run a energy calculation or a geometry optimisation in the normal way
   dscf >logfil
   jobex -c 200 -ri
   

Ulf, 3/10-00

CosmoTherm

Solvation calculation with COSMO-RS

1. Optimise the geometry in solvent with a specific (finite) dielectric constant
   
2. Run a single-point energy calculation with eps=infinite. Keep the out.ccf file.
   
3. Optimise the geometry also in vacuum in a separate directory.
4. Run turdenergy in this directory to get the out.energy file
5. Move the out.energy to the directory with the eps=infinite calculation.
   
6. Run COSMOTherm in this directory with the following input:
   
   ctd=BP_TZVP_C30_1301.ctd
   EHFile
   Title
   f=h2o_c0  fdir=/lunarc/nobackup/projects/bio/COSMO/COSMOthermX13/COSMOtherm/DATABASE-COSMO/BP-TZVP-COSMO
   f=out.ccf fdir=.
   tc=25 Henry=1 GSOLV
   
   ctd is the name of the parameter file
   cdir is the directory of the parameter files
   fdir is directory of the input files, first (line 4) the data-base file and then (line 5) the current directory. Note that fdir must come on the same line as f=...
   ldir is the directory where the licence file is found
   AUTOC use all ccf files in the current (fdir) directory as different conformations
   WCMN write the compound/mixture name to the right (to allow for grepping out results)
   EHfile find the gas phase energy in Hargree in current directory in the name out.energy. This file should only contain the energy, nothing else.
   The first f specifies the solvent. It needs to have the proper COSMO name, found in /lunarc/nobackup/projects/bio/COSMO/COSMOthermX13/COSMOtherm/DATABASE-COSMO/BP-TZVP-COSMO.csv
   The second f specifies the solute
   ef specifies the name of the energy file
   tc specifies the temperature in C.
   Henry=1 asks the program to calculate the Henry coefficients for compound 1. It is necessary.
   GSOLV asks the program to calculate the free energy of solvation.
   
   
7. There are two lines of Gibbs free energy of solvation are given in the *.out file.
   The first is for a molecule of the solvent in the solvent.
   The second is for your compound in the solvent (the one you want).
   grep 'Gibbs Free Energy of Solvation' *out

Remove COSMO-related keywords from control

Change to an infinite dielectric constant

Automatically run cosmoprep for eps=4