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cryos / avogadro

Avogadro 1 is not under active development, the repository was archived in September 2021. Development of Avogadro 2 is being done at https://github.com/openchemistry/avogadrolibs. Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
http://avogadro.cc/
GNU General Public License v2.0
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Orbital Extension Issue #690

Open cryos opened 12 years ago

cryos commented 12 years ago

I like the orbital extension of Avogadro. I think it is far more user friendly than the other alternatives out there. However I have recently come across an example in which Avogadro gives non-intuitive orbital representation. I have carefully check the relevant run with a few other programs (Molekel, molden, GaussView) and all of the consistently give an intuitive representation that is different from Avogadro's, which I assumes there is some issues in the generation of the molkecular orbital. (Though I am not sure whether it comes from cube generation, mesh generation or rendering)

I have taken a quick look on the code and also compiled Avogadro in debug mode, but it doesn't seem to have anything wrong in the first glance.

I would be glad if somebody can kindly take a look on the issue. Thanks in advance!

Attached: log and FChk (generated with g03, FChk used for Avogadro and GaussView, log used for Molekel and molden)

Reported by: *anonymous

cryos commented 12 years ago

Original Poster: This one SHOULD BE v_1.1.0. Sorry for making a mistake.

Original comment by: *anonymous