charge analysis with orbitals

Bader charge density analysis

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nigma
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charge analysis with orbitals

Post by nigma » Tue Jan 30, 2018 8:30 am

Dear all:

I want to analyze charge distributions on atoms by spatial and orbitals.
For example, in CO2 case, 2 electrons in C=O bonds are contributed by 2p orbitals of per oxygen.
I am wondering whether I could use Bader to do this work and how.

graeme
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Re: charge analysis with orbitals

Post by graeme » Tue Jan 30, 2018 1:05 pm

The closest thing that I can think of is a partitioning of the local density of states into Bader volumes, as described in the attached paper.
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gudmundsdottir12_164705.pdf
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nigma
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Re: charge analysis with orbitals

Post by nigma » Wed Jan 31, 2018 6:10 am

Is there any way to know s,p,d... orbitals and their linear combination under DFT calculation? Like Gaussian can find out molecule orbitials.
Also, thankyou for answering my question Dr.graeme.

graeme
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Re: charge analysis with orbitals

Post by graeme » Wed Jan 31, 2018 1:12 pm

Codes such a vasp will project the density of states into spherical harmonics around each atom. In this way you can have some measure of the s, p, d, .. components. It will not be as sophisticated, however, as a natural orbital analysis that you might use with Gaussian.

nigma
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Re: charge analysis with orbitals

Post by nigma » Wed Jan 31, 2018 1:58 pm

ok, thanks!

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