aoterodelaroza / critic2

Analysis of quantum chemical interactions in molecules and solids.
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NCI plot Isosurface color scheme #66

Open shwetaphd opened 7 months ago

shwetaphd commented 7 months ago

Hi @aoterodelaroza

How can we plot the NCI plot (RDG vs lamda2.rho) with an isosurface color scheme/bar with it for a periodic solid? I wanted to see the color of the isosurface that I have obtained corresponds to which rho value in the plot of RDG and rho?

Also, Is there any specific range of rho that corresponds to steric or covalent interaction? I read that value close to zero is considered a vdW interaction but how much close to zero should be considered? Since the color of the isosurface is set manually by setting rho, I am confused about what rho value should be set to properly assign the type of interaction. Your assistance is greatly appreciated!

Thank you.