Talk:Computational chemistry/GA2

GA Review
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Reviewer: Ldm1954 (talk · contribs) 03:09, 8 December 2023 (UTC)

I will be making some more detailed review comments in the next week. At the moment two things stand out:
 * Resubmitting for a GA after less than 1 day is extraordinary.
 * The article rambles on and on. Parts are OK, but then there is the sudden appearance of a massive section Computational chemistry which contains many specialized sections, many of which are speculations that do not belong. They are not core to computational chemistry. Ldm1954 (talk) 03:09, 8 December 2023 (UTC)


 * I personally have expressed my concerns that the Quantum Computational Chemistry should be it's own wikipedia page. Erdabravest2001 (talk) 19:59, 9 December 2023 (UTC)
 * Then I suggest that you move it. If you do not have the rights, then perhaps post to WT:Chemistry and/or WT:Physics. I am not going to do this while reviewing.
 * The current draft rambles, with the Quantum computational chemistry stuck in there. This needs to be removed and the methods and complexity sections consolidated as they are redundant.
 * If I do not see any indications of action in a week or so I will do a quick fail. Ldm1954 (talk) 09:28, 10 December 2023 (UTC)
 * Hi there,
 * Understood. I will consolidate within the next 2 weeks. Please give me some time as I am undergraduate with final exams.
 * Regards Erdabravest2001 (talk) 23:13, 10 December 2023 (UTC)
 * Ok. I will check back after Xmas. Ldm1954 (talk) 01:56, 11 December 2023 (UTC)
 * Hi there,
 * I removed the computational Chemistry page using my non-school wikipedia account:
 * It's still in Draft mode:
 * https://en.wikipedia.org/wiki/User:Erdabravest/Quantum_Computational_Chemistry
 * I am currently in the process of adding a brief subsection about Quantum Computational Chemistry within the Methods Section. Erdabravest (talk) 10:25, 19 December 2023 (UTC)
 * Ok. I will wait until you have edited the page. Ldm1954 (talk) 11:47, 19 December 2023 (UTC)
 * Hi @Ldm1954,
 * You say the following:
 * The article rambles on and on. Parts are OK.
 * Other than quantum computational chemistry which I am working on, can you provide some more details on where in the methods and computational complexity they could improve? This feedback could help me edit this page as well.
 * What I want to do is ensure that the reader gets a thorough understanding of computational chemistry and how chemists think about which algorithm/computational method to use. In my experience of learning computational chemistry, I learned how to use algorithms not by learning about computational methods but by learning the computational complexity of the problems required to solve them. Hence, this is why I wrote the computational complexity section.
 * Maybe I could combine the Methods/ Computational Complexity into a new section. I could describe the methods used here and a computational complexity subsection.
 * For example:
 * Ab Initio
 * Computational Complexity:
 * - Discusses the rationale for selecting these algorithms, emphasizing their computational efficiency and complexity.
 * Algorithms:
 * - This section delves into the specifics of the algorithms.
 * The Applications section should be dedicated to exploring the use of these methods in chemistry, highlighting practical examples. It should clearly demonstrate the relevance and significance of these algorithms in daily chemical applications, providing insights that prompt the reader to recognize their importance.

Let me know what your thought are on this! :)
 * Erdabravest (talk) 21:40, 21 December 2023 (UTC)
 * Removing the material was good. I have an international flight in 30 mins, so it will be a bit before I can give you a good answer. Ldm1954 (talk) 22:29, 21 December 2023 (UTC)


 * @Ldm1954 I have finished the subsection titled Quantum computational chemistry. I am still waiting for approval.
 * Regards Erdabravest (talk) 21:08, 23 December 2023 (UTC)
 * I have moved the article back to Draft:Quantum computational chemistry -- it should keep this name until it is reviewed. It looks roughly OK, although it should have Quantum computational chemistry in the first line. I won't be able to review the original article until after Christmas. Ldm1954 (talk) 09:15, 24 December 2023 (UTC)
 * Happy 2024! I have properly linked the Quantum Computational Chemistry Page to the methods sections and am now awaiting further instructions. Regards Erdabravest (talk) 01:28, 3 January 2024 (UTC)
 * That looks appropriate. I will try and look over more closely the main page this week. One thing, I suggest moving the whole "Computational costs" section to before (or after) the "Accuracy" section. It makes sense to describe the methods before describing their computational cost. Ldm1954 (talk) 20:38, 7 January 2024 (UTC)


 * I am finished moving all of the Computational Cost section. Erdabravest (talk) 10:19, 8 January 2024 (UTC)

Now starting the real review. Overall it is good. There are some places where I might say things differently, but I am not going to edit it to my style. Some initial important things:
 * History
 * First paragraph: please add a reference to VBT ✅
 * Second paragraph, please ensure that everything has a reference, for instance the LCAO paper by Roothaan needs one✅
 * Third paragraph. You need an overview review or specific sources, it is not appropriate to just have the Allinger paper.✅
 * Applications
 * Looks fine. Others may add to it -- let them
 * Methods
 * All three paragraphs are misplaced, these are for optimizing positions, and specifics of ab-initio methods. They should be deleted✅
 * The 'Methods for solids section is not appropriate, as DFT is also often for solids. I suggest deleting. (Move the Main to see also)✅
 * In Chemical Dynamics need to mention that this is for ab-initio calculations✅
 * Split operator technique should be a subheading of Chemical Dynamic✅
 * Accuracy
 * I noticed that the first sentence uses "our" and "us". Remember that we cannot use words like this in Wikipedia.
 * Ldm1954 (talk) 16:56, 15 January 2024 (UTC)✅


 * Hi @Ldm1954,
 * I've contributed to the History section of the computational chemistry segment by incorporating the original papers referenced there.
 * I haven't made any changes to the Applications section, anticipating that others might wish to contribute to it, so I've left it open for edits.
 * Regarding the Methods section, the current three paragraphs are not appropriately placed. They pertain to optimizing positions and details of ab initio methods and therefore should be removed.
 * On another note, I'm considering whether an Applications subsection for Ab Initio methods is necessary. Since it's already mentioned elsewhere, would adding this subsection be redundant? I'm inclined to delete it unless it's deemed essential. What I will do is I will delete it and put it on the talk page of the article for now and if we would like to keep some things please let me know.
 * Regarding the Accuracy section, it's been corrected. Sorry.
 * Regards  Erdabravest (talk) 02:39, 16 January 2024 (UTC)
 * HI @Ldm1954,
 * I removed the section. I have decided to leave it to the Ab initio folks.
 * Other than that it seems good. Erdabravest (talk) 04:31, 18 January 2024 (UTC)

Good revisions, a few more needed: Ldm1954 (talk) 17:50, 18 January 2024 (UTC)
 * In Ab initio, 4-6 paragraphs all cite [48]. That paper is only on one specific approach, it is not general. Please revise the references.
 * The heading Applications of ab-initio algorithms is not needed, what you have below are a list of them. Please remove it.


 * Just a brief ping to @Erdabravest about the additional requested changes. Ldm1954 (talk) 22:46, 18 January 2024 (UTC)
 * Hi @Ldm1954,
 * Will implement these additional requested changes tonight at 7 PM PST.
 * Regards Erdabravest (talk) 22:53, 18 January 2024 (UTC)
 * Hi @Ldm1954,
 * I was injured so I had to delay my additions. Please find them added just now.
 * Regards Erdabravest (talk) 06:39, 21 January 2024 (UTC)
 * As a GA reviewer I am not supposed to edit the article. Therefore I will ask you to revert the recent edits by @Dcdiehardfan. While those were well meaning edits, unfortunately they are inaccurate and your prior version was (much) more accurate. Ldm1954 (talk) 15:56, 22 January 2024 (UTC)
 * Also, @Erdabravest the Figures are a bit misplaced -- many are in the are in the section on Computational costs, whereas they should be in the prior section on methods. Please also look in some other Wikipedia pages. For instance, in Catalysis there is a nice potential energy diagram that you could use. There may be others you can find on Wikimedia. Reordering the images, plus a few more will be helpful. Ldm1954 (talk) 16:20, 22 January 2024 (UTC)
 * Hi @Ldm1954,
 * For the figures will edit them and place them properly.
 * As for @Dcdiehardfan, it seems that they were intending to correct the History section. Erdabravest (talk) 19:00, 22 January 2024 (UTC)
 * They made changes which alter the sense, and make the sentences incorrect. I suggest you replace them by what you had. Ldm1954 (talk) 19:05, 22 January 2024 (UTC)
 * Hi @Ldm1954,
 * I undid the changes.
 * Will attempt to edit the figures now. Erdabravest (talk) 19:16, 22 January 2024 (UTC)
 * Hi @Ldm1954,
 * I added more figures to the computational chemistry page and have reordered the images. Let me know what you think. Erdabravest (talk) 20:21, 22 January 2024 (UTC)
 * GA review (see here for what the criteria are, and here for what they are not)


 * 1) It is reasonably well written.
 * a (prose, spelling, and grammar): ✅ b (MoS for lead, layout, word choice, fiction, and lists): ✅
 * 1) It is factually accurate and verifiable.
 * a (reference section): ✅ b (inline citations to reliable sources): ✅ c (OR): ✅ d (copyvio and plagiarism):
 * 1) It is broad in its coverage.
 * a (major aspects): ✅ b (focused): ✅
 * 1) It follows the neutral point of view policy.
 * Fair representation without bias: ✅
 * 1) It is stable.
 * No edit wars, etc.: ✅
 * 1) It is illustrated by images and other media, where possible and appropriate.
 * a (images are tagged and non-free content have non-free use rationales): ✅ b (appropriate use with suitable captions): ✅
 * 1) Overall:
 * Pass/Fail: ✅
 * 1) It is illustrated by images and other media, where possible and appropriate.
 * a (images are tagged and non-free content have non-free use rationales): ✅ b (appropriate use with suitable captions): ✅
 * 1) Overall:
 * Pass/Fail: ✅
 * 1) Overall:
 * Pass/Fail: ✅