Talk:Extended Hückel method

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Remove or improve YAeHMOP discussion?

Latest comment: 1 month ago1 comment1 person in discussion

I was considering removing the final paragraph of the article which discusses the YAeHMOP package. I decided to come here instead to see if folks more familiar with this topic agree or have suggestions to improve. Currently the paragraph reads:

A program for the extended Hückel method is YAeHMOP which stands for "yet another extended Hückel molecular orbital package".^[1] YAeHMOP has also been merged with the Avogadro open-source molecular editor and visualizer to enable calculations directly from the Avogadro graphical user interface for materials that are periodic in one, two, or three dimensions.^[2] This integration also enables visualization of band structures, total and projected density of states, and crystal orbital overlap/Hamilton populations (COOPs/COHPs).

Honestly, when I first read this, I thought it was a bit of promotional material. There is no discussion of why YAeHMOP is noteworthy, no discussion of other tools/approaches/software, etc. I did a little digging and YAeHMOP has been included at least since this edit in February 2007. This includes the first reference, to the appendix of a computational chemistry textbook. The last update to this paragraph adds the info about the merger with Avogadro and includes an additional source. I skimmed the article in the second reference and didn't identify immediately identify any red flags for conflicts of interest.

Computational chemistry is outside my area of expertise. Given that the YAeHMOP mention has persisted for nearly 20 years and at least three different editors have made updates to it, I did not feel comfortable simply removing this. Perhaps a general description of the tools chemists use to perform extended Hückel method calculations would improve this article. If YAeHMOP and Avogadro are truly noteworthy then that should be clearly stated and supported by appropriate references.

References

^ Computational Chemistry, David Young, Wiley-Interscience, 2001. Appendix A. A.3.3 pg 343, YAeHMOP
^ Avery, Patrick; Ludowieg, Herbert; Autschbach, Jochen; Zurek, Eva (2018-02-13). "Extended Hückel Calculations on Solids Using the Avogadro Molecular Editor and Visualizer". Journal of Chemical Education. 95 (2): 331–337. doi:10.1021/acs.jchemed.7b00698. ISSN 0021-9584.

MYCETEAE - talk 17:07, 22 September 2024 (UTC)Reply

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[1] Computational Chemistry, David Young, Wiley-Interscience, 2001. Appendix A. A.3.3 pg 343, YAeHMOP

[2] Avery, Patrick; Ludowieg, Herbert; Autschbach, Jochen; Zurek, Eva (2018-02-13). "Extended Hückel Calculations on Solids Using the Avogadro Molecular Editor and Visualizer". Journal of Chemical Education. 95 (2): 331–337. doi:10.1021/acs.jchemed.7b00698. ISSN 0021-9584.

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