Multiwfn official website: //www.umsyar.com/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn
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Dear Dr. Lu,
Thank you so much again for your detailed reply! I was able to successfully plot the spin density LaPlacian in a plane. I am now trying to obtain the real-space values of the spin density Laplacian at critical points via topology analysis of the spin density LaPlacian cube file. The critical points were taken from a previous search on the spin density of the parent wfn file. So far I could only obtain LaPlacian values that are identical to the ones directly obtained from electron density LaPlacian. How can I get MultiWfn to print the CP properties of the spin density, rather than the electron density?
Thank you so much!
Dear Dr. Lu,
Thank you so much for your quick reply, with your instructions I was able to generate cube files of the Laplacian of the spin density. However, if i reboot MultiWfn and load the generated cube file to plot the LaPlacian as a plane I can only choose between Promolecular electron density, Electrostatic potential from nuclear charges, Reduced density gradient, Sign(lambda2)*rho and Delta_g, none of which resemble the 3D representation of the LaPlacian. Is there a way to print the newly generated LaPlacian as a plane?
Thank you, and all the best!
Dear forum users,
I am trying to analyze the topology of the spin density for an organic radical and to visualize concentration/depletion regimes of spin density via its LaPlacian. While I was able to obtain critical points and real space values of the spin density, I am struggling to plot the LaPlacian of the spin density. In MultWfn, the standard settings for outputting a property in a plane allow to either plot the spin density or the LaPlacian of the electron density, however there seems to be no direct way to plot the LaPlacian of the spin density. Has anyone tried to do this/an idea for a workaround for this?
Thank you!
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