TURBOMOLE Modules > Riper

Is NBO analysis possible for PBC systems using riper

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naustin1:
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

turbomaster:
NBO is not yet implemented in the riper module.

JakubV:
Hello,

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

Best regards,
JakubV

JakubV:
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?

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