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#1 Re: Multiwfn and wavefunction analysis » Charge displacement curve » 2022-12-20 14:21:54
Thank you for your valuable suggestions. I understood to get the grid data, atomic coordinates should be precisely the same in both wfn files (with and without an electric field).
This worked well for CDC. However, I wonder about this new .wfn file of without field that I got after a single point from with field geometry Because this without-field geometry is not the actual one (it's like with field). So, this gives me around a 1.8 kcal/mol difference in energy between the actual optimized geometry without field (previously used for CDC) and this new one.
To get the difference in charge, I should use the actual geometry of without a field (but if I use that, atomic coordinates are not 100% the same).
Can you please let me know if I am missing something?
#2 Re: Multiwfn and wavefunction analysis » Charge displacement curve » 2022-12-18 15:48:24
Thank you for your kind help.
I have regenerated the wfn file (without field) after reordering the atomic coordinates (kept the same as with field). I have sent you my new files and integral curve (now in the presence of 0.005 au), which seems qualitatively and quantitatively unreasonable. Can you please have a look to see if the WFN files still have problems or if there are other issues?
#3 Re: Multiwfn and wavefunction analysis » Charge displacement curve » 2022-12-17 16:22:57
Thank you for your kind reply. I have sent you all files via email (to sobereva@sina.com).
#4 Multiwfn and wavefunction analysis » Charge displacement curve » 2022-12-17 10:51:27
- shailja
- Replies: 7
I am trying to plot the charge displacement curve (CDC) (section 4.13.6 in the tutorial) for a non-linear system. When I plot the integral of the electron density difference qualitatively, I get a similar shape of the curve as provided in the tutorial with a high electron density value (~200 a.u.). The plot is attached herein. Now I have mainly two doubts as follows:
1) Is such kind of high electron density flow possible depending upon the system and strength of the electric field (in my case, it is field=Z+100 (0.001 a.u.) in gaussian)?
2) I saw an option in the multiwfn for multiplying or dividing the grid values with a factor. What is the purpose of these options? And how could one select the value of the factor and justify it?
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