Keywords for COSMO

For simple HF or DFT single point calculations or optimizations with standard settings, we recommend to add the

`$cosmo`

keyword to the `control`

file and to skip the rest of this section.
Please note: due to improvements in the matrix and cavity setup the

`use_old_amat`

option can be used to calculate energies (not gradients)
using the old cavity algorithm of TURBOMOLE 5.7.
The basic

Example with default values:

$cosmo epsilon=infinity nppa= 1082 nspa= 92 disex= 10.0000 rsolv= 1.30 routf= 0.85 cavity closed ampran= 0.1D-04 phsran= 0.0 refind= 1.3 # the following options are not used by default allocate_nps= 140 use_old_amat no_oc

`epsilon=`*real*-

defines a finite permittivity used for scaling the screening charges. `allocate_nps=`*integer*-

skips the`cosmo`segment statistics run and allocates memory for the given number of segments. `no_oc`-

skips the outlying charge correction.

`nppa=`*integer*-

number of basis grid points per atom

(allowed values:*k*= 10×3^{i}×*n*^{2}+ 2 = 12, 32, 42, 92...) `nspa=`*integer*-

number of segments per atom

(allowed values:*k*= 10×3^{i}×*n*^{2}+ 2 = 12, 32, 42, 92...) `disex=`*real*-

distance threshold for A matrix elements (Ångstrom) `rsolv=`*real*-

distance to outer solvent sphere for cavity construction (Ångstrom) `routf=`*real*-

factor for outer cavity construction in the outlying charge correction `cavity closed`-

fill in seams between atoms with points `cavity open`-

leave untidy seams between atoms `ampran=`*real*-

amplitude of the cavity de-symmetrization `phsran=`*real*-

phase of the cavity de-symmetrization `refind=`*real*-

refractive index used for the calculation of vertical excitations and num. frequencies (the default 1.3 will be used if not set explicitly) `use_old_amat`-

uses matrix setup of`TURBOMOLE`5.7

$cosmo_atoms # radii in Angstrom units o 1 \ radius= 1.7200 h 2-3 \ radius= 1.3000If this section is missing in the

`control`

file, the default
values defined in the `radii.cosmo`

file (located in `$TURBODIR/parameter`

) are used.
A user defined value supersedes this defaults.
The `cosmo` energies and total charges are listed in the result section. E.g.:

SCREENING CHARGE: cosmo : -0.003925 correction : 0.003644 total : -0.000282 ENERGIES [a.u.]: Total energy = -76.0296831863 Total energy + OC corr. = -76.0297567835 Dielectric energy = -0.0118029468 Diel. energy + OC corr. = -0.0118765440 The following value is included for downward compatibility Total energy corrected = -76.0297199849

The dielectric energy of the system is already included in the total energy.
`OC corr`

denotes the outlying charge correction. The last energy entry
gives the total outlying charge corrected energy in the old definition used in
`TURBOMOLE` 5.7 and older versions.