TURBOMOLE Users Forum

TURBOMOLE Modules => Riper => Topic started by: Danieldeis on July 04, 2023, 12:46:14 PM

Title: Charge analysis after performing riper calculation
Post by: Danieldeis on July 04, 2023, 12:46:14 PM

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

Title: Re: Charge analysis after performing riper calculation
Post by: turbomaster on July 09, 2023, 12:04:55 PM

Dear Danieldeis,

proper does not work with periodic boundary conditions. You have to use Riper for the charge analysis.

Best Wishes

Marek

Title: Re: Charge analysis after performing riper calculation
Post by: Danieldeis on July 10, 2023, 10:54:04 AM

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

Title: Re: Charge analysis after performing riper calculation
Post by: turbomaster on July 14, 2023, 01:51:15 PM

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