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Multiwfn official website: http://www.shanxitv.org/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn. E-mail of admin: sobereva[at]sina.com
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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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