TURBOMOLE Users Forum

TURBOMOLE Modules => Define => Topic started by: Zessin on August 07, 2009, 01:24:46 PM

Title: Up to a million dummy atoms
Post by: Zessin on August 07, 2009, 01:24:46 PM

Hi!

Is there a way to tell the program, that dummy atoms don't count as atoms?
I wanted to do a calculation on up to a million dummy atoms, but define dies with "too many atoms". Non-dummy atom numer is 8-60, so the normal calculation works fine.

Title: Re: Up to a million dummy atoms
Post by: christof.haettig on November 18, 2010, 06:03:23 PM

Why do you need 1 million dummy atoms?

Christof

Title: Re: Up to a million dummy atoms
Post by: Zessin on November 18, 2010, 10:46:58 PM

I want to do NICS-calculations on a grid.

Title: Re: Up to a million dummy atoms
Post by: uwe on November 19, 2010, 11:08:48 AM

Hi,

dummies are always treated as atoms and can have charge, mass, a basis set, etc. So with the huge binary version you are currently limited to 1400 atoms. A larger version can be requested from COSMOlogic, but I am not sure if it is technically possible to really have a million dummy atoms. By the way: Do you need a basis set at the dummies? NICS 'far' away from the molecule or 'not so far away' but without basis set are most likely not giving any reasonable data, I think ???

Regards,

Uwe