7
$\begingroup$

I like to plot with GaussView 5 the ESP surface of a charged molecule. The charge is +2, the molecule is paraquat.

The problem is when I generate a cube with GaussView with the total density and as surface the ESP I just got a deep blue surface. With the molecules without charge, this way works for me. I just request an optimization with the keyword opt. No other options. Do I have to perform other calculations to see the ESP surface of the molecule? Or is it not possible because the molecule has a charge. I think the charge is localized at the nitrogen atoms. But maybe Gaussian can not display this?

Thanks in advance!

Improve this question
$\endgroup$

1 Answer 1

Reset to default
5
$\begingroup$

You need to have two cube files: one for the electronic density and one for the ESP. Then, in GaussView, you load both cube files and then generate what is called a mapped suface: you draw the electronic density surface but colored as the ESP values.

other path is, using a file with the charge information on it (like mol2), load it on Jmol and then create the ESP surface directly (it will use the charges to do that).

Improve this answer
$\endgroup$
8
  • $\begingroup$ I can't see a difference to my way before. The only thing is, that I can now toggle: use an existing cube. Then I can select Electrostatic potential from Total SCF Density. But this is also blue. the range for the color is from -0.26e0 to +0.26e0. Where is my mistake? $\endgroup$
    – Andrea
    Feb 9 at 19:16
  • $\begingroup$ Is it possible to share the cube files? $\endgroup$
    – Camps ♦
    Feb 9 at 19:39
  • $\begingroup$ for sure, can you give me a tip where I can upload it. last time I tried it, doesn't worked. $\endgroup$
    – Andrea
    Feb 9 at 19:46
  • $\begingroup$ You can try to upload to this link temporary available. $\endgroup$
    – Camps ♦
    Feb 9 at 23:59
  • 1
    $\begingroup$ The cube file for ESP is returning error when trying to plot it alone. Also, from the fchk file, when set to generate the ESP, returns nothing. All these with GaussView. With Jmol, works fine (take a look here). I used the console command in Jmol: isosurface eps "den.cub" map "esp.cub" $\endgroup$
    – Camps ♦
    Feb 16 at 22:20

Your Answer

By clicking “Post Your Answer”, you agree to our terms of service, privacy policy and cookie policy

Not the answer you're looking for? Browse other questions tagged or ask your own question.