TURBOMOLE Modules > Riper
Charge analysis after performing riper calculation
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Danieldeis:
Hello,
I have done a riper calculation with Turbomole V.7.7 and it worked fine but after that, I wanted to perform a calculation of the charge (NBO) using proper. The results really confused me because for my system (copper embedded zeolite) I get the wrong charges in the order of 2-3. Are the wrong charges a known issue for the riper module or is there something wrong with the chosen settings? With only one water molecule in a big box, I also get the wrong charges for the system. Thanks for your help.
Kind regards
turbomaster:
Dear Danieldeis,
proper does not work with periodic boundary conditions. You have to use Riper for the charge analysis.
Best Wishes
Marek
Danieldeis:
Hello Marek,
thanks for your answer. I now tried to add $pop mulliken in the control file but I don't get the partial charges in the out-file. I called riper like this 'riper -proper < control > charges.out ', because I want to perform the calculation of the charge afterward. Did I do something wrong or how do I perform the charges calculation with riper?
Additionally, I would like to ask how can I perform a bond order analysis using riper?
Thanks for your help.
Daniel
turbomaster:
Dear Daniel,
at the moment there is no charge analysis for periodic systems implemented in Turbomole. We are working on it. What you can do is to cut out a cluster from your periodic structure and calculate charges for it.
Best Wishes
Marek
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