TURBOMOLE Users Forum

TURBOMOLE Modules => Riper => Topic started by: naustin1 on November 22, 2016, 05:37:27 PM

Title: Is NBO analysis possible for PBC systems using riper
Post by: naustin1 on November 22, 2016, 05:37:27 PM

Hello,

Is it possible to perform NBO analysis on a periodic system using riper?
I added $pop nbo to the TURBOTEST/MGO.RIPER.3D.SCF
but I didn't see any nbo analysis in the riper outfile after running riper >& riper.out

Does that mean nbo isn't included or a different keyword must be specified?

Thanks,

Natalie

Title: Re: Is NBO analysis possible for PBC systems using riper
Post by: turbomaster on November 28, 2016, 05:07:12 AM

NBO is not yet implemented in the riper module.

Title: Re: Is NBO analysis possible for PBC systems using riper
Post by: JakubV on December 11, 2022, 12:27:57 PM

Hello,

and any other population analysis in riper?
Anything which would indicate partial charges on the atoms?

Best regards,
JakubV

Title: Re: Is NBO analysis possible for PBC systems using riper
Post by: JakubV on December 11, 2022, 10:04:48 PM

P.S.:  There is a possibility to approximate the (population) analysis by inspecting single cell or 2x2 cells in vacuum.
I tried this, but unfortunately, I faced problems with RI-DFT iterations convergence. Would it be possible to somehow transfer orbitals from converged riper calculation into this "single cell in vacuum" or even "multiple cells in vacuum" computations?