TURBOMOLE Users Forum

TURBOMOLE Modules => Ricc2 => Topic started by: styrene on April 16, 2008, 07:03:11 AM

Title: Charge analysis on excited state with RICC2
Post by: styrene on April 16, 2008, 07:03:11 AM

hi,

I just started to learn to use turbomole in my excited state calculation. The optimization on the excited states with RICC2/TZVP were successful. I want to do charge analysis on one of the excited state (S1). Can anybody tell me how to do this? Is it doable with turbomole? Thanks!

Tony

Title: Re: Charge analysis on excited state with RICC2
Post by: evgeniy on April 18, 2008, 12:04:47 PM

You can try to get Mulliken charges from the cc2
densities by specifying in your control file

$anadens
cc1td-cc2-xs-1a-001.cao
$pop

and then running

ricc2 -fanal

(cc1td-cc2-xs-1a-001.cao is the file where the cc2 density
of the excited state (calculated during geometry optimization)
is contained. You can read more about $anadens in the
manual.

But!
It might be that  ricc2 -fanal won't work, giving "segmentation
fault" error. At least it does not work about me if I use turbo5.9
but it does in the case of turbo5.8. I don't know the precise
reason of the error but it might be simply a bug in the code/script.

Anyway, try to use "ricc2 -fanal" and if it works about you, let me please
know.

Regards,
Evgeniy

Title: Re: Charge analysis on excited state with RICC2
Post by: styrene on April 22, 2008, 03:35:59 AM

THANK YOU VERY MUCH!
Yes, it works for turbomole5.80, and doesn't work in turbo5.91. In turbo5.91, I runned a few times and each time it stopped at different place and give no error. Thanks, it is really great!