Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible rendering and a powerful plugin architecture.
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.
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.
Reported by: tocket