Hello. Is there any package that can calculate electron Density of State (eDoS)? I hope to use Q-Chem to get eDoS of materials in Materials Project using their structures as input.
The concept of “density of state (DOS)” applies well in extended systems whose single-particle energy levels almost form a continuum. However, for most of the isolated molecular systems, the electronic energy levels are discrete and hence the DOS of them are just sums of delta functions at different separated energy values. Q-Chem prints out MO orbital energies, which can be used to understand the “DOS” of the system. For very large molecular systems, choosing some appropriate parameters to broaden the delta functions in a MO level energy plot, one could make the plot similar to a DOS plot of extended systems.
We are actively developing new modules to calculate the electronic structures of periodic systems, in which DOS can be obtained routinely.
What Yu said is true but on the other hand I’m pretty sure that what the user wants is the density of Kohn-Sham MO energy levels. Even for finite molecules, this often gets called the “DOS” in the literature. The “multiwfn” software will do this from Q-Chem outlook, according to my collaborators. See SI of this paper: 10.1021/acsomega.1c05863
Thanks for the recommendation of MultiWfn! The link to the paper goes through OSU, so the public version could be https://doi.org/10.1021/acsomega.1c05863.
FYI, it is called “multiwfn” (as in multi-wave function). What you get is simply a broadening of the stick spectrum of Kohn-Sham orbital energy levels. One could easily to the same thing via script from the Q-Chem output file.