Hi,
C1 is just the correct Schoenflies notation for non-symmetric molecules. C1 is the default in Turbomole if you do not switch on the symmetry detection in
define (
desy command in the geometry menu of
define).
Seems that you are using quite an old version of Turbomole, right?
COSMO used to work with non-symmetry structures only because of two reasons:
- the COSMO cavity is build without taking symmetry into account
- the number of users who needed symmetry with COSMO has been very small, so that feature was hardly ever requested
Since Turbomole 5.8, the COSMO cavity is being symmetrized, but since for numerical reasons the results slightly differ from C1, the users had to add the option
use_sym to the
$cosmo keyword in the input file. That has been printed in the output.
Meanwhile, in Turbomole 5.10, the use_sym option does not have to be set any more.
Hence, if you just update to the latest Turbomole version, your job should run without problems and without any additional keyword.
Regards,
Uwe