#685 MO surfaces deviate from GaussView

v_1.1.0
open
nobody
MO surfaces (1)
1
2013-07-15
2013-07-15
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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