Hi,

Using Gaussian: Run the single point energy calculation with IOPs (pop=full iop(3/33=1,3/36=-1) by taking optimized structure. Open the log file in GaussSum. Please look into the below links.

http://gausssum.sourceforge.net/GaussSum2.2/Example/index.html

http://gausssum.sourceforge.net/DocBook/ch06s02.html

Dear Saisudhakar,

Thanks for the answer but that is not I was looking for. I know how to calculate PDOS, which can be easily done as you've mentioned in Gausssum. Even other software like Multiwfn also works well. What I need is `Spherical Harmonic projected DOS' where you project  spherical harmonics like S,P,D,F and even higher set like G, H and I. See the arxiv paper page number 10. Anyway thanks again.

Dear Turbasu Sengupta

I have the same problem you occured, have you get some solutions for the PLDOS?

Hello Fan Tian,

Unfortunately I've not obtained any solution. What I wanted is spherical harmonics projected DOS (as shown in Fig 5 of this paper: https://www.nature.com/articles/s41467-018-05584-9 ) which will allow to project higher angular momentum (like H,G F etc) also. This type of PLDOS help us to predict the jellium structure of clusters. But so far got no solution. Normal PDOS is easy to obtain either with many software but those are not the same (To best of my knowledge). Let me know if you find anything.

dear Turbasu Sengupta ,

It seems that this kind of dos is derived from ldos. In cp2k, there is a subsection in the pdos section named r_ldos, it described as " Controls the printing of local PDOS, projected on 3D volume in real space, the volume is defined in terms of position with respect to atoms in the lists " (https://manual.cp2k.org/cp2k-2_4-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/PDOS/LDOS.html), which seems to be what we need. As far as i know, the " Spherical Harmonic projected DOS " is equal to the PLDOS.