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#1 Re: Multiwfn and wavefunction analysis » spin density visualization » 2023-10-28 17:04:43
Hellow Prof. Tian Lu,
I have been using extensively OED, but now with .wfx obtained from ORCA. In order to mimic the spin density for CASSCF wfn, the OED is what you recommeded to me. In the case of Gaussian 2016, it was necessary guess=mix, is there any option of this kind which sould be done in ORCA?
Another question, I suppose that once you have obtained the OED function, it could be analyzed as the rho and the laplacian of rho is done within the AIM context (contour plots, envelopes, CPs. and so on)
Thanks a lot
#2 Re: Multiwfn and wavefunction analysis » spin density visualization » 2023-03-01 16:05:40
Hi again,
I could obtain plots with alfa and beta regions for the spin density with u-DFTs WFN
Nevertheless, with CASSCF wavefunctions (from G16 package) only alfa plots are yielded.
How can be this remedied?
Best regards
#3 Multiwfn and wavefunction analysis » spin density visualization » 2021-05-03 08:54:26
- asenruhup@hotmail.com
- Replies: 5
Hellow Prof. Tian Lu,
I have been trying to plot the spin density with MultiWfn 3.7, but nothing appeared on the screen (option 5/5/3)
I departed from a .wfx G16 file with the option pop=(spinnatural)
Thanks in advance
Dr. Saturnino Calvo Losada
Dep. Physical Chemistry/
Universidad de Málaga
#4 Re: Multiwfn and wavefunction analysis » gradient paths of laplacian » 2019-04-17 08:46:56
I have change the parameter up to 5000 points, and the result seems to be the same
#5 Re: Multiwfn and wavefunction analysis » gradient paths of laplacian » 2019-04-15 17:59:47
No, I mean in a 3D plot with gradient lines of lap that go up to infinity
#6 Multiwfn and wavefunction analysis » gradient paths of laplacian » 2019-04-14 09:12:07
- asenruhup@hotmail.com
- Replies: 5
Could it be possible to draw the gradient paths of laplacian up to a distance from the CP (where usually ends up)
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