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#1 Re: Multiwfn and wavefunction analysis » Electron density difference projected on to a line » 2020-11-09 16:18:21
Dr. Tian Lu,
Thanks so much for pointing out what I was doing wrong. I'll check the Section 4.5.5.
Best,
Dimuthu
#2 Re: Multiwfn and wavefunction analysis » Electron density difference projected on to a line » 2020-11-06 18:32:05
Dear Dr. Tian Lu,
I uploaded the isosurface map here. To create this, I input the P20H12-melamine.fchk file, choose 5 from the menu to calculate grid data, then choose 0 and substract the P20H12.fchk and melamine.fchk files and then choose 1 to calculate electron density.
Please let me know about any mistakes I'm making in the process.
Thank you!
Best,
Dimuthu
#3 Re: Multiwfn and wavefunction analysis » Electron density difference projected on to a line » 2020-11-06 17:01:44
Dear Dr. Tian Lu,
Thank you so much for the VMD code that transforms my system into xy plane. I attached a charge displacement curve I obtained for one of my systems. (P20H12 + melamine) The CDC values are very large and I was just wondering if that could be right.
Could you please let me know if there is an obvious mistake that I have made?
How can I get an idea about the amount of charge transferred in the system?
Thank you!
Best,
Dimuthu
#4 Re: Multiwfn and wavefunction analysis » Electron density difference projected on to a line » 2020-06-26 04:26:48
Dear Dr. Tian Lu,
Thank you so much for your directions. I did go through sections 3.16.14 of Multiwfn manual for introduction and Section 4.13.6 for application example. I just noticed that my graphitic carbon nitride and phosphorene quantum dots do not lie exactly in the xy plane and therefore a perpendicular line drawn to the interface does not align with the z-axis. Is there an option in Multiwfn to transform a molecular system in to the desired orientation?
Thank you! Highly appreciate your advice!
Best,
Dimuthu
#5 Multiwfn and wavefunction analysis » Electron density difference projected on to a line » 2020-06-24 04:16:09
- dweera87
- Replies: 8
Dear Multiwfn Developers,
I have been following section 4.5.5 in the manual to create electron density difference maps of heterojuctions of graphitic carbon nitride and phosphorene quantum dots. (Δρ(r)= ρ_tot(r)- ρ_phossphorene(r)- ρ_graphitc carbon nitride(r))
I was trying to project electron density difference of such a system on to a perpendicular line. For example if my 2D quantum dots lie in the xy plane, I want to project the electron density difference of the system to a line parallel to the z axis.
(Figure 5c of RSC Adv., 2020,10,5260-5267)
I was trying a similar procedure as in section 4.5.5 in the manual but used option 3 in the main menu (plot in a line) rather than 5(calculate grid data). However, I noticed that my plots vary strangely depending on the x,y,z coordinates of the two points that define the line.
Could you please let me know if this procedure would create reliable results for my problem or if this method is fundamentally wrong to apply for my problem?
Thank you in advance!
Best Regards,
Dimuthu
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