Hi,
Can Someone please help me regarding how to draw the spin density plots as mentioned in the document attached herewith. How the spin up and spin down densities can be separated?
Thanks
In gaussian, the spin density data is saved in the .fchk file, provided that the calculation is done using an unrestricted open-shell setting. You can then visualize the spin density (rho_s) using GaussView. Go to Results->Surfaces/Contours and then choose Type (spin density) from the Cubes options.
In the same file you can also find the total scf charge density (rho_tot). Having rho_s and rho_tot, you can then separate the individual spin contribution by yourself as follows:
rho_up(x,y,z)=(rho_tot(x,y,z)+rho_s(x,y,z))/2
rho_dn(x,y,z)=(rho_tot(x,y,z)-rho_s(x,y,z))/2
In Gaussian, first of all you need to form a .fchk file(formatted check point) from the .chk file used for the DFT optimization or Single point calculations. Using generated .fchk file one can generate .cube file.
Later any software like Gaussview, chem craft or Molekel can be used to open cube file.
Further you don't need to separate spin up or spin down, In surface, both the spins will be in different color.
for detail please refer the following links for formchk and cubegen utility programs in gaussian:-
-for .fchk: https://gaussian.com/formchk/
-for cubegen: https://gaussian.com/cubegen/
Best
In this particular figure, Spin densities are generated using IQMol (http://iqmol.org/).
- Badges
- Science topic
- Similar topics
- Filing