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Dear Prof Tian,
Thank you so much for the very useful information as I am unfamiliar with how a lot of these values are calculated currently. From what I gathered from the manual, I am assuming doing hole-electron analysis is currently not avaiable for CCSD in Multifwn? Thank you for so much of your help again. I greatly appreciate it!
Best,
Chase
Dear Prof Tian,
Thank you so much for your help! I will definitely look into your suggestions. With your first suggestion, I looked into the electron density difference and saw the output in the manual. The data is output as positive and negative components which makes sense. I was curious if this correlates to electron and hole analysis? If this does not, is it possible to do electron-hole analysis with EOM-CCSD? Thank you so much for your help again.
Best,
Chase
Hi! I have just recently started using multiwfn and it has been extremely useful with my work in anaylzing excited states. This correlates to me spending all my time in the electron excitation analysis section, however, I have run into some issues that I was curious could be solved. My first issue is I wanted to upgrade to EOM-CCSD calculations but I saw that multiwfn does not support CCSD for the excitation analysis section. I was curious if this was possible to implement in the future? I understand that is probably an extremely daunting task so I understand am shooting for the starts requesting it. The other issue I ran into was when doing the electron-hole analysis, my work has found use in plotting the isosurface of the hole and electron distribution simultaneously (Option 3 after creating the grid). I plan to make high-resolution figures for this option, however, it is the only option that doesn't have a secondary option to export a cube file. If I could get help in how to export a cube file for this or have another way to make nice images that would be amazing. Thank you for time and help!
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