Running COSMO in TURBOMOLE...

[willows9803]

hi guys,

I'm a new user of TURBOMOLE. I try to run COSMO in it to generate the .cosmo files. However, I got the error msg like "using cosmo, symmetry must be c1".

C1 symmetry is no symmetry. Does that mean I can only analyze non-symmetric molecules? I don't think so. But I have no idea how to bypass it. I tried to change the symmetry to c1 mannual in the control file and still ran cosmo unsuccessfully. Please give me some advice, I appreciate that deeply.

Thanks.

[uwe]

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

[willows9803]

Thanks a lot for your help. I did switch on the symmetry detection in Define. Now I switch it off and cosmo runs normally.

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