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#1 2021-05-03 08:54:26
- asenruhup@hotmail.com
- Member
- Registered: 2019-04-14
- Posts: 5
spin density visualization
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
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#2 2021-05-05 02:12:22
Re: spin density visualization
Please simply remove pop=(spinnatural).
Also note that after calculating grid data, isosurface map is not automatically shown. To visualize isosurface, you should select option -1.
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#3 2023-03-01 16:05:40
- asenruhup@hotmail.com
- Member
- Registered: 2019-04-14
- Posts: 5
Re: spin density visualization
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
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#4 2023-03-01 21:23:06
Re: spin density visualization
In principle it is impossible to obtain spin density from CASSCF wavefunction.
If you would like to examine distribution of unpaired electron for CASSCF wavefunction, it is recommended to use Multiwfn to calculate odd electron density (OED), see Section 4.A.6 of Multiwfn manual for introduction and how to do.
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