[QE-users] Molecular Orbital Isovalue/Grid Value meaning?

Jeremy Richard jeremy.richard001 at gmail.com
Tue Aug 3 00:05:53 CEST 2021


Hello,

I'm working on plotting many molecular orbitals for a system and just have
a question about the isovalues. What exactly do they represent? Like on
some orbitals I can do +/- 0.05, on others it's as low as +/- 0.0005, and
some there is essentially 0 for one sign and on the order of 0.01 for the
other sign.

Just for the purposes of comparing orbitals to each other it would be good
to know exactly yeah the isovalues represent.

Thank you,

Jeremy RIchard
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