hi shaira , Fermi Level is an issue regarding usually solid state, but if we can image it as the energy nedeed to extract an electron from highest occupied orbital , then for H2 1s is Fermi level. However you can get DOS from Vasp  in this way: submit a single-point energy (NSW = 0) -> from DOSCAR file delete all row that are not energy -> save it as file.dat that you can open with some visualization program (orgin, matlab ...)  . Note that into DOSCAR file the energy are already scaled for Fermi energy.

i hope to be helpulf, bye

Hi Shaira, 

If this is still an issue, I saw this page a while ago which I think could help clarify some of your doubts. It includes a detailed explanation of how to get the electronic density of states, so to speak, for a single molecule, and what you should expect to see. Also, since you are looking at a single molecule, not a repeating solid, this should be a gamma point calculation. 

Cheers

You can use VASP to calculate DOS for single molecule . Try keeping vaccum of 15Ang. I myself didi the DOS calculations abd compared the results using two different softwares SIESTA and VASP. you will see a notable difference because of the plane wave basis set used in VASP. 

Hi,

Step by step process of accurate (both total and projected) DOS and band structure calculations using VASP and some ways of plotting the band structure and DOS of our system is explained in a Youtube video.

The link is:

https://www.youtube.com/watch?v=RYziHtNFaPs

Calculating TDOS/PDOS of isolated molecules involves some tricks different from conventional ones (one may get strange results)