What does Gaussview plot when visualizing molecular orbitals in the MO editor or the "surfaces" section? A silly question but not answered in any manual. I guess it's the real part of psi? Also which color is for the positive and which one for the negative part? Thanks!
Hi Mr. Federico Bergero
Generally, the plots os molecular orbitals (MO) plotted by the Gaussview are generated by the combination of the atomic orbitals (basis functions). As the basis functions are real (without complex part), the MO will be real too. So, what is plotted is the full MO. The different colors are the positive (usually blue) and negative (usually red) regions of the MO. Finally, all the MOs can be used to construct the electron density by summing the MO squares in any space position. On the other hand, the Psi you commented must be generated using a determinant (at least) that includes all the MOs of the system.
You can find details in some Physico-chemistry or quantum chemistry books...
Best regards,
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