Talk:List of quantum chemistry and solid-state physics software

Comment
Hello, I think it would be a useful addition if we specified in more detail what post-hartree-fock methods implemented in the various software. For example, I'm interested in multi-reference CI methods and comparatively few methods implement them. It would be nice to have a page which lists all capabilities witout having to visit all the program webpages. If someone can set-up the page (I don't know well how to set about doing it) I can add my contribution. —Preceding unsigned comment added by L0rents (talk • contribs)

Interesting paper
To any experts on Hartree-Fock modeling software, I would very much appreciate an assessment of the following rather startling paper. Assuming there is no trickery going on here, the accuracy produced by this package seems rather impressive, no? Wackyhohos (talk) 12:34, 14 October 2008 (UTC)
 * Mills' work has been raised on wikipedia before. See Talk:Computational chemistry/archive 1 It is not mainstream science to put it politely. Where is this paper published? The references there to his work are in "Physics Essays" and "International Journal of Hydrogen Energy". These sound impressive, but the first is well known for publishing pseudoscience and the latter is not an obvious place to publish fundamental theory. My university does not have access to either. Mills' work has not been properly peer reviewed as far as I can see by the physics or chemistry community. I do not have time to do that. However I do note that he has no idea what he doing with Spartan and the 3-21G and 6-31G basis sets. He does not state the method used. A given level of theory is a combination of method and basis set. He only states the later. The equations he uses to get those energies seem to be nonsense. The very last diagram shows again that he does not know what he is doing with Spartan. If he wants to compare his ideas with mainstream calculations, he should get the latter correct, understand what he is doing and report it accurately. I also note that he early on says the bond length of H2 is exactly sqrt(2)a0. It is not. It is close but not exactly so. I think it is 1.4008a0. I would also say that it not appropriate to discuss this on the talk pages. Talk pages are to discuss the article. Mills' work should not be included in wikipedia until it is properly peer reviewed and accepted by the science community. -- Bduke    (Discussion)  21:50, 14 October 2008 (UTC)

Attempts are now been made to add this to this list of quantum chemistry programs. I am not objecting to the view that the Millsian program is interesting, but quantum chemistry is pretty clearly defined. It is about solutions to the Schrodinger equation of quantum mechanics to chemistry, whether exactly which is difficult, or ab initio which requires a clear model but is then exact, or semi-empirically. The fact that the Millsian program gets a "N" under every column in this article shows that this is not the appropriate article for Mills' ideas to be discussed. For a start, where is an article in the scientific literature that recognises the Millsian code. I am talking about WP:V and WP:RS. What is reliable about these sources? Where is this noted by third party sources? I suggest that it be added to Hydrino theory. It already has an article at Millsian. Whether that is appropriate is for others to determine. -- Bduke   (Discussion)  11:01, 18 October 2008 (UTC)

MedeA
I have reverted the inclusion of this entry as there is no source and, while I found mentions, I could not find a clear source. It also raises other issues. This program, as added here, does MM and DFT. Is this really what we mean by QC programs. I suggest that we add a condition that the program must do Hartree-Fock and at least one other of the headings to the table. There are other places for MM and DFT programs to be listed on WP. We are now just seeing advertising for programs, which was not the intent. What do others think? -- Bduke   (Discussion)  11:32, 8 January 2009 (UTC)

Addition of new codes
Hi,

I took the liberty to add our electronic structure code FHI-aims (all-electron, numeric atom-centered orbital based for periodic and cluster-type systems, DFT "and beyond", i.e. also functionality for Hartree-Fock+MP2, RPA, etc - in other words, a usable and serious code that is actively developed); see http://www.fhi-berlin.mpg.de/aims/.

Is it good policy to add a separate description page to Wikipedia? Although I see that a lot of people do this, I believe Wikipedia's guidelines say it is not - in any case, I would rather have an entry that links to the actual project homepage, and the associated publications / references. At first glance, I was unable to figure out how to add the correct link, so help would be appreciated. Thanks & best wishes, VB —Preceding unsigned comment added by Vblum (talk • contribs) 15:56, 8 September 2009 (UTC)

Molecular integrals and post-processing
Is this article restricted to complete packages? I have extensive material on Slater integrals on line (tables of closed formulas, scripts to generate formulas for higher quantum numbers) that supplement papers in open literature. Could article be extended slightly to provide some information and to link to these. Extending this, might bibliography of ongoing work of other people on Slater / ETO integrals be useful? Also, I published a paper in Computer Physics Communications on a postprocessor for large scientific packages, that was developed to postprocess Gaussian output. It is accompanied by distribution package in CPC archive. Might this be mentioned? Or maybe in one of the linked sites -- if so, which?Michael P. Barnett (talk) 18:10, 21 February 2011 (UTC)
 * I suggest some of your material should be at Slater-type orbital. -- Bduke   (Discussion)  10:35, 24 February 2011 (UTC)

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GPU support information is incorrect
Could anybody check the correctness of "GPU" column? According to ABINIT website, only CUDA is supported, and there've been no attempts to implement OpenCL yet: https://docs.abinit.org/README_gpu/ Instead, something obscure is supported. I guess, there can be similar errors with other programs. I'll check, but I am no specialist. 82.97.201.138 (talk) 12:28, 5 December 2019 (UTC)

footnotes section
I think the footnotes section needs improvement. I think the list of footnotes should either be split in two (one per table) or be properly linked to the calling points (and links should be uniformly formatted). Ripero (talk) 21:20, 9 February 2021 (UTC)

Notable
I like to suggest to reduce this list to only notable programs/packages. Notable as defined by having its own article. The Banner talk 12:19, 26 February 2021 (UTC)
 * I think this suggestion is "too soon'. Looking at the list, I see, just in the quantum chemistry cases, many programs that are at least as notable as the ones that have articles. I will see if I can add some articles, but I am limiting my typing at present due to a cracked bone in my arm. --Bduke (talk) 21:24, 26 February 2021 (UTC)
 * Get well soon, we have time enough. The Banner  talk 23:36, 26 February 2021 (UTC)
 * Nice, quite a few had in fact articles but were not or not correctly linked. The Banner  talk 20:48, 26 March 2021 (UTC)


 * I will start removing red linked articles on or after 1 May 2021. The Banner  talk 11:21, 14 April 2021 (UTC)
 * I agree with Bduke: many of the programs that do not have a Wikipedia page are as notable (widely known and used by researchers and scientists) as the ones that have articles and should not be removed from the list. The full list is useful because it allows to quickly locate functionality combinations.  The Banner, please preserve the full list: you seem to be the only person who thinks these tables should be trimmed, while now two professional scientists/academics in the field are telling you that, if the table needs to be curated, this needs to be done with more accurate criteria. Ripero (talk) 06:33, 4 May 2021 (UTC)
 * If somebody wants to contribute to this field in Wikipedia, I think it would be helpful to start creating pages for some of the best known packages that do not have their own page yet, such as ADF (software), BerkeleyGW, DFTB+, ELK (software), EXCITING, FLEUR, GPAW, OpenMOLCAS, or wannier90. Ripero (talk) 06:49, 4 May 2021 (UTC)
 * I think OpenMOLCAS should be created as a redirect to MOLCAS as it is mentioned in that article.--Bduke (talk) 07:00, 4 May 2021 (UTC)
 * Done. If you do not agree, discuss it here. --Bduke (talk) 07:08, 4 May 2021 (UTC)
 * I have no experience of the programs other than OpenMOLCAS, so I will leave those for people who do have experience. --Bduke (talk) 07:14, 4 May 2021 (UTC)


 * For a list "being notable" is a valid and easy criterion. As you can see, there was more then two months between my original proposal and execution of it. If you are unhappy with removal of a program, use the easy solution: write the article. Edit warring is not the solution. The Banner  talk 08:56, 4 May 2021 (UTC)
 * "Having an article" is not equivalent to "being notable", and anyways being notable is not a required criterion for a list. About the two months delay, an editor expert on the topic clearly wrote here stating that the article criterion was not valid, but you seem to disregard that completely and go ahead with your initial plan.  What do experts on the topic need to say so that you stop removing content that is correct and useful? Ripero (talk) 12:07, 4 May 2021 (UTC)
 * Ever seen an article that was not notable after being judged? That is why the criterion of "having its own article" is a valid criterion for a list. Or did I remove links to programs that you have some interest in? Why not write articles for the missing articles and let it be judged by the community for its notability? The Banner  talk 12:35, 4 May 2021 (UTC)
 * Please read the Wikipedia guidelines in https://en.wikipedia.org/wiki/Wikipedia:Notability#Notability_guidelines_do_not_apply_to_content_within_articles_or_lists and references therein, you will see that entries of a list do not have to be notable. And anyways, some of the entries you are removing are notable.  I have no interest in the programs you are deleting, I am actually a developer for some of the ones that would remain, and they would gain more visibility if you get away with what you are trying, but that would be wrong.  The community is judging your trimmed list as incomplete, can you please respect that? Ripero (talk) 13:23, 4 May 2021 (UTC)
 * Please read Stand-alone lists and especially Stand-alone_lists: Lists are commonly written to satisfy one of the following sets of criteria: Every entry meets the notability criteria for its own non-redirect article in the English Wikipedia. Red-linked entries are acceptable if the entry is verifiably a member of the listed group and it is reasonable to expect an article could be forthcoming in the near future. Red-linked entries should be accompanied by citations sufficient to show that the entry is sufficiently notable for an article to be written on it (i.e., citations showing significant coverage in reliable sources independent of the subject). This standard prevents Wikipedia from becoming a collection of indiscriminate lists; prevents individual list articles from becoming targets for spam and promotion; and keeps individual lists to a size that is manageable for readers. So the criterion is definitely valid. Please stop your editwarring. Bold part highlighted by me. The Banner  talk 13:41, 4 May 2021 (UTC)
 * That is only one of the three common (not required) sets of criteria. There are others, for example, Short, complete lists of every item that is verifiably a member of the group. These should only be created if a complete list is reasonably short (less than 32K) and could be useful (e.g., for navigation) or interesting to readers. The inclusion of items must be supported by reliable sources. For example, if reliable sources indicate that a complete list would include the names of ten notable businesses and two non-notable businesses, then you are not required to omit the two non-notable businesses. However, if a complete list would include hundreds or thousands of entries, then you should use the notability standard to provide focus to the list. And there is no requirement for the list meeting necessarily one of the three sets of criteria, anyways. Ripero (talk) 13:47, 4 May 2021 (UTC)
 * "Creation guide" lists—lists devoted to a large number of redlinked (unwritten) articles, for the purpose of keeping track of which articles still need to be written—don't belong in the main namespace. Write these in your userspace, or in a Wikiproject's space, or list the missing articles at Wikipedia:Requested articles.  Or did you miss that one? The Banner  <i style="color:maroon">talk</i> 14:06, 4 May 2021 (UTC)


 * I have requested the input from others regarding this conflict. The Banner  <i style="color:maroon">talk</i> 14:12, 4 May 2021 (UTC)
 * As an organic chemist not especially interested in this list but certainly interested in improving Wikipedia I am an inclusionist on this. I would suggest that the expert editors could compromise by adding at least one WP:secondary WP:RS as a citation to each entry that is currently a red-link. That would assist anyone who later wanted to create the relevant article and, meanwhile, would serve to justify the retention of that item. My experience has been helping produce a similar List of chemical databases, where we didn't fight over inclusion but stuck to the main task of creating something useful. Mike Turnbull (talk) 16:34, 4 May 2021 (UTC)
 * Agreeing with Mike Turnbull, the primary purpose of the list should be its usefulness for our readers. So arbitrarily excluding software items because they have no article is inappropriate. So red links should be allowed. But I do support the idea that a secondary reference is supplied for each item. IE a reference that is not just to the software, or written by the author of the software. This will demonstrate that it is used by more than one person. For some lists we have to limit the entries because there would be too many entries (eg persons or companies), but this would not be such a list. Graeme Bartlett (talk) 23:45, 4 May 2021 (UTC)
 * But preferably before Christmas 2040... The selection criterion is certainly not unique or inappropriate as it is used in many other articles. The Banner  <i style="color:maroon">talk</i> 08:59, 6 May 2021 (UTC)

Columns on I/O libraries and Parallel I/O
I wonder whether the columns on I/O libraries and on Parallel I/O actually provide information useful to the reader of these lists. Are people selecting their code of choice on the basis of such characteristics? What does the information in these columns actually mean for a typical reader of the lists? Entries in these columns are also rather scarce. Maybe it would be a good idea to replace these two columns by other columns. Maybe on information about the scaling limits or limits on the problem sizes. Just a thought. Are there opinions on this? GreSebMic (talk) 12:02, 13 August 2021 (UTC)

Notability
The paragraph below has been added to the article, but you can only see it if editing. I have copied it here so more people will see it.

"This is a list of NOTABLE Quantum chemistry computer programs, as judged by Wikipedia's notability policies, obtained by searching Wikipedia for WP:N. Please don't add external links or wikilinks to nonexistent articles – instead, read our notability policies and write the article first, ensuring to demonstrate notability. Entries without articles, redlinks, external links, and links to articles that aren't about the program in question will be pruned periodically. Fill in the background info too, please, to make this article useful."

There are far too many entries that are redlinks. I propose to remove all of them if articles are not written in the next month. I am not going to write the articles because I know nothing about those programs and do not have access to information about them. This is discussed above, but nothing has been done. --Bduke (talk) 23:40, 16 August 2021 (UTC)
 * Well, a month is up! I will delete the redlinks.--Bduke (talk) 08:16, 23 September 2021 (UTC)
 * I think you have to remove some more, Bduke, as someone denies the notability requirement. The Banner  <i style="color:maroon">talk</i> 00:01, 22 July 2022 (UTC)
 * Who and where? If someone wants to delete items, they can do it and explain why. --Bduke (talk) 05:04, 22 July 2022 (UTC)
 * I tried to remove a black link (CFOUR) and a link to a disambiguation page (eT) but someone is claiming that I made up the criteria set in WP:CSC and started editwarring about it. So I have taken a step back. The Banner  <i style="color:maroon">talk</i> 09:43, 22 July 2022 (UTC)
 * What was the result of this discussion? Keep the list as much as possible? I found that some of the program which was listed in the table was omitted because someone erased the references of it. Tigger10 (talk) 06:34, 14 August 2023 (UTC)