Rahul Kumar

3 Questions 13 Answers 0 Followers

Questions related from Rahul Kumar

Band structure of polymer in neutral state calculated under periodic boundary conditions.......?

I want to calculate dos specta using gaussion 09. I have already done perodic boundary condton and i have vale of HUCO and lUCO but stiil not able to plot dos spectra. Please guide me how to plot...

24 January 2019 4,348 0 View

Which baisis set is good for telleurium compond for dft calculation ?

I want to do optimization in DFT for tellurium containing organic compound. I have used def family basis set and even basis set 3-21* and land2dz basis set. Please suggest some suitable or basis...

16 May 2017 573 6 View

How to plot 2D display of charge density in VESTA ?

Hi All, I wanted to know how can we plot a 2D slice of charge density in VESTA for my system. My system is a layered transition metal oxide.

01 January 1970 5,879 4 View