Author Topic: problem with point_charges  (Read 3978 times)

mdavari

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problem with point_charges
« on: December 11, 2013, 12:53:09 pm »
Dear Turbomole users,

I am using Turbomole 6.5 for my QM/MM calculations using chemshell interface. I have a problem with reading point_charges in Turbomole.
The point charge file is included in the control ($point_charges file=pointcharges) and $point_charge_gradients block is also present in the control file. Furthermore,  ridft and rdgrad prints out that

 number of point charges read in =      27326

but it does not apply those in the calculations. The same happened with standalone running of ridft and rdgrad.
Anybody has some idea what is going wrong here? I would appreciate any suggestion to fix the problem.

Best regards,
MD
« Last Edit: June 19, 2014, 05:40:34 pm by mdavari »

uwe

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Re: problem with point_charges
« Reply #1 on: December 11, 2013, 03:00:02 pm »
Hi,

if the number of point charges is larger than 100 they are not printed to the output file to avoid exhaustive file lengths. You can, however, enforce this by adding the option 'list' to the $point_charges keyword (see documentation: http://www.cosmologic.de/data/DOK_HTML/node336.html, search for the $point_charges keyword).

The point charges themselves are taken care of, no matter if they are (re-)printed in the output file or not.

Regards,

Uwe