Author Topic: Is NBO analysis possible for PBC systems using riper  (Read 8354 times)

naustin1

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Is NBO analysis possible for PBC systems using riper
« 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

turbomaster

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Re: Is NBO analysis possible for PBC systems using riper
« Reply #1 on: November 28, 2016, 05:07:12 AM »
NBO is not yet implemented in the riper module.

JakubV

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Re: Is NBO analysis possible for PBC systems using riper
« Reply #2 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

JakubV

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Re: Is NBO analysis possible for PBC systems using riper
« Reply #3 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?