TURBOMOLE Users Forum

TURBOMOLE Modules => Treatment of Solvation Effects with COSMO => Topic started by: cneiss on March 08, 2019, 11:44:47 AM

Title: Dummy atoms and COSMO
Post by: cneiss on March 08, 2019, 11:44:47 AM

Dear developers,

I tried to perform some calculations using COSMO and a structure that contains dummy atoms.
Apart from the fact that cosmoprep seems not to be familiar with dummy atoms (atomtype "q") ,
the calculation seems only possible if I define a radius >0 for the dummy atoms.
But this is not exactly what I want, I want the dummy atoms to be ignored in the calculation.
(Finally, I want to calculate NICS using mpshift in connection with COSMO)

Would it be possible to implement dummy atoms for COSMO?

Kind regards,
Christian

Title: Re: Dummy atoms and COSMO
Post by: uwe on June 19, 2019, 11:24:30 PM

Hi,

dummy atoms have a lot of disadvantages, as they might carry charges, masses, basis sets, COSMO radii, ...

I guess for nuclear independent chemical shieldings it would be sufficient to ask the program to calculate those at certain positions in space. That would be much easier to implement.

Regards,
Uwe

Title: Re: Dummy atoms and COSMO
Post by: cneiss on July 11, 2019, 03:34:03 PM

Hi Uwe,

Quote

it would be sufficient to ask the program to calculate those at certain positions in space

This would be a nice option for the next release  ;)

Best,
Christian

Title: Re: Dummy atoms and COSMO
Post by: christof.haettig on March 24, 2024, 05:53:48 PM

You are welcome to implement it.