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

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Comment[edit]

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 (talkcontribs)

Interesting paper[edit]

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#Mills' Spreadsheet 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[edit]

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[edit]

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 (talkcontribs) 15:56, 8 September 2009 (UTC)

Molecular integrals and post-processing[edit]

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)