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Thank you. For both water and aniline (at the B3LYP/6-31G(d,p) level of theory), the 0.025 electrons per Bohr^3 surface encompasses about 91% of the electron density.
Section 4.13.8 shows how to calculate the total electron density within a defined cylinder, but how would I calculate that quantity inside, say, the 0.025 electrons/Bohr^3 surface? I wish to be able to state, for example, that "the 0.025 isosurface encompasses 85% of the total electron density of the molecule."
Comment: Multiwfn can be used to nicely reproduce the “EFD” plots produced by WebMO v 23. See comments by jwk under View Molecular Orbitals on the WebMO forum (www.webmo.net).
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