TURBOMOLE Users Forum

TURBOMOLE Modules => Define => Topic started by: wilhelm on September 09, 2010, 03:25:02 PM

Title: system charge
Post by: wilhelm on September 09, 2010, 03:25:02 PM

Dear all,

A few weeks ago I calculated two structures with different system charges (-1 and +1). Is there any way to see, which calculation uses which charge? I grep'ed through the files with the keyword charge, but it did not give me any reasonable result.

I thought it must be somewhere in the control file.

Regards,

Wilhelm

Title: Re: system charge
Post by: Ian K on September 09, 2010, 04:45:59 PM

This may not be the easiest way to do it, but it's a way: if it's a closed shell calculation, look for the 'closed shells' key, if it's an open shell calculation, look for 'alpha shells' and 'beta shells' - in there will be how many electrons have been assigned to each irrep, so you can see which has more.

Title: Re: system charge
Post by: wilhelm on September 14, 2010, 11:47:26 AM

Thanks, Ian.

That did the trick.

Regards,

Wilhelm

Title: Re: system charge
Post by: christof.haettig on November 18, 2010, 06:02:19 PM

You also find the charge at the end of output files from Hartree-Fock or DFT calculations.

Christof