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#1 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
#2 Multiwfn and wavefunction analysis ? spin density visualization ? 2021-05-03 08:54:26
- asenruhup@hotmail.com
- Replies: 3
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
#3 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
#4 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
#5 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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