Multiwfn forum
Multiwfn official website: http://sobereva.com/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn. E-mail of admin: sobereva[at]sina.com
You are not logged in.
- Topics: Active | Unanswered
#1 2019-07-09 23:36:00
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.
Offline