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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)
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)
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)
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)
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)
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)
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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)
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)
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 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)
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)
![]() | This article is rated List-class on Wikipedia's
content assessment scale. It is of interest to the following WikiProjects: | |||||||||||||||||||||||||||||||||
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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)
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)
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)
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)
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)
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)
Hello fellow Wikipedians,
I have just added archive links to 3 external links on
List of quantum chemistry and solid-state physics software. Please take a moment to review
my edit. If necessary, add {{
cbignore}}
after the link to keep me from modifying it. Alternatively, you can add {{
nobots|deny=InternetArchiveBot}}
to keep me off the page altogether. I made the following changes:
When you have finished reviewing my changes, please set the checked parameter below to true to let others know.
An editor has reviewed this edit and fixed any errors that were found.
Cheers.— cyberbot II Talk to my owner:Online 05:15, 23 February 2016 (UTC)
Hello fellow Wikipedians,
I have just modified 4 external links on List of quantum chemistry and solid-state physics software. Please take a moment to review my edit. If you have any questions, or need the bot to ignore the links, or the page altogether, please visit this simple FaQ for additional information. I made the following changes:
When you have finished reviewing my changes, you may follow the instructions on the template below to fix any issues with the URLs.
This message was posted before February 2018.
After February 2018, "External links modified" talk page sections are no longer generated or monitored by InternetArchiveBot. No special action is required regarding these talk page notices, other than
regular verification using the archive tool instructions below. Editors
have permission to delete these "External links modified" talk page sections if they want to de-clutter talk pages, but see the
RfC before doing mass systematic removals. This message is updated dynamically through the template {{
source check}}
(last update: 5 June 2024).
Cheers.— InternetArchiveBot ( Report bug) 21:25, 1 January 2018 (UTC)
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)
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)
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 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)
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)