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sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

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Plot PDOS for individual orbitals of a particular atom

Below is a question asked by a Multiwfn user via E-mail

I am facing problem in plotting the partial DOS for my system using "Mutiwfn". Although I am able to plot the contribution of individual atoms of my system. But I am not getting how to plot the individual orbitals of a particular atom, that is, if I want to see what is the contribution of d-orbital (say) of a particular atom in my system?

I think the answer is also useful for other Multiwfn users, therefore I paste my reply here:

In the fragment definition interface, input below commands:
cond  //Use conditions to add basis functions
2  //Select atom 2
a  //No constraint on the range of basis index
D  //The basis function must be "D" type
Then save the fragment and plot PDOS, the curve will represent d orbital of atom 2.