Author Topic: Dummy atoms and COSMO  (Read 364 times)

cneiss

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Dummy atoms and COSMO
« 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

uwe

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Re: Dummy atoms and COSMO
« Reply #1 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

cneiss

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Re: Dummy atoms and COSMO
« Reply #2 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