#685 MO surfaces deviate from GaussView

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nobody
MO surfaces (1)
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2013-07-15
2013-07-15
Erik Gabrielsson
No

Generating MO surfaces in Avogadro and GaussView yields different results. In particular, Avogadro adds additional lobes that are not seen in GaussView.

Attached is an example where Avogadro adds a lobe around one of the carboxylic acid hydrogens in the HOMO of a porphyrin. Both surfaces were generated from the same file with an isovalue of 0.02.

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