Talk:Ab initio quantum chemistry methods
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[edit] Unbiased
This page seems to be an advertizement for Fritz Schaefer and his research. What happened to un-biased, reasoned, educational discussion (referencing papers other than your own)? C'mon guys. This is a cheap way to get your name out!—The preceding unsigned comment was added by 130.202.94.248 (talk • contribs).
- I have removed the section from the article and pasted it below. It appears indeed that this needs to be rewritten. --Dirk Beetstra T C 16:22, 20 August 2007 (UTC)
- I have done a bit of a search. That all references in the example are from one group is unrelated to the editor who added the example originally. Though the rest of the article is unreferenced, the example is indeed the only part that is referenced (I deleted the pasted paragraph) --Dirk Beetstra T C 16:33, 20 August 2007 (UTC)
- I moved the example from Computational chemistry where it had been for a long time. This was because nobody added examples to other sections, if they had done so it would have made the article too long, and the GA folks criticized the example when they delisted that article as a GA. Schaefer has made something of a thing about making predictions from theory that are later confirmed by experiment. The first was of course the prediction that methylene was bent and not linear which forced Hersberg to go back and check his experiment and to find that he was originally wrong. I wanted an example for a larger molecule and Si2H2 seems a classic case. I added his photo because the GA article folks suggested more photographs on Computational chemistry and it is not easy to get free photographs of people. As to my involvement with this, I did learn about these calculation in 1990 when I spent some time in the Schaefer group. Later I collaborated on calculations on SiGe2 and AlGa2 but they are not mentioned in this article. Fritz Schaefer has certainly not suggested that the example is on this article. I am in touch with him and the last time was to pursuade him to not edit his own article and to allow that to be NPOV. If people can come up with another example that really shows ab initio theory at its very best, we can either add it or use it to replace this example. As for references, I keep intending to add more. I'll try to do that today. --Bduke 22:30, 20 August 2007 (UTC)
- As someone who uses these methods almost daily, I was highly disturbed by the example used in this paper. First of all, this is not a prominent or historically important group in the field, secondly the example didn't justify the inclusion of a picture of the group leader (why was that?), third of all the group leader in question is notable mostly for his opinions on creationism, not on ab initio methods. It is very very clear that this example doesn't belong here. There are many textbook examples available that can be used without having to cite someone's own paper. I don't know who put it here and why, but please refrain from advertizing your work or the work of your favorite creationist scientist in an article that is supposed to enlighten people on ab-initio quantum chemistry methods. Mipmip (talk) 18:49, 10 February 2008 (UTC)
- Oh, dear. Where do I start. First, Schaefer is most certainly prominent in the field of ab initio quantum chemistry. He has well over 1000 publications in the field with many in the Journal of the American Chemical Society and Journal of Chemical Physics, with the rest almost entirely in high impact journals. He has been awarded many Prizes. He is a member of the highly regarded International Academy of Quantum Molecular Science and has been President of the World Association of Theoretical and Computational Chemists. Please do not insult one of the leaders of our field because you do not like creation science. Your statement "this is not a prominent or historically important group in the field" is just false. In science, he is notable for his work in ab intio theory and practice. Most scientists do not even know he is a supporter of ID. Second, I added the photograph when this example was in Computational Chemistry before I moved the example here as others had not taken the bait and added examples for other parts of that article. I added it because the article was criticized for having no photographs by the good article reviewers. Third, Schaefer is sort of a creation scientist (he does not believe in a short age for the earth, but is doubtful about evolution), but I and very many other scientists respect him for his science while hating his views on evolution. His group is not mine, although I did spend 5 months in his group on sabbatical in 1990. Schaefer is well know for doing calculations in his group that force experimentalists to look at their evidence again. Most famously, he told Herzberg that he was wrong that triplet methylene was linear and predicted it had an angle of about 140o. Schaefer was right. This example is similar, but for a larger molecule which is more appropriate for today.. A surprising result forced the experimentalist to look again at the data and they found the unusual monobridged structure. The work is not all by the Schaefer group, but that is not clear in the article. The early discovery of the butterfly ring structure was by other groups. That should be mentioned. It is not "very very clear that this example doesn't belong here". It has been on WP for quite a long time with only minor discussion on it as above. However, I wait for the views of others. Perhaps in the meantime, you could suggest an example from a textbook which does as least as well as this example in showing the power of ab initio methods to predict new chemistry, not just get high accuracy for properties. The real issue is whether we have examples at all. Choosing one, means you do not chose others and this could be seen as not NPOV. On the other hand, examples can help to show people what the method is capable of and where it helps the general chemist. I am not sure how to resolve this, as it is not simple. --Bduke (talk) 01:01, 11 February 2008 (UTC)
- Look, I'm not the first person to object to this, so I don't think I'm unreasonable here. At none of the other chemistry articles you will find a picture of someone who didn't invent the technique or won Nobel Prize for it (Ideally, these should be the same), And, if this article needs a picture, why not add the output of an ab-initio calculation instead of a staff member of a group you happened to visit. Like this, for example: http://nobelprize.org/nobel_prizes/chemistry/laureates/1998/press.html You did take an effort writing down this example, maybe a bit too detailed, but it's not a trivial task so I suggest we leave that until someone comes up with a clearer example. I and others would however be highly content if you would remove the picture of this group leader, as it creates a visual link between this guy and ab-initio quantum chemistry methods, which is very unfair towards ALL other ab-initio groups around the earth. Do you agree with me that this is indeed unfair to other science groups? And could you therefore please remove the picture, since you were the person who put it there and reverting won't bring any of us any further? Thanks! Mipmip (talk) 23:32, 12 February 2008 (UTC)
- Oh, dear. Where do I start. First, Schaefer is most certainly prominent in the field of ab initio quantum chemistry. He has well over 1000 publications in the field with many in the Journal of the American Chemical Society and Journal of Chemical Physics, with the rest almost entirely in high impact journals. He has been awarded many Prizes. He is a member of the highly regarded International Academy of Quantum Molecular Science and has been President of the World Association of Theoretical and Computational Chemists. Please do not insult one of the leaders of our field because you do not like creation science. Your statement "this is not a prominent or historically important group in the field" is just false. In science, he is notable for his work in ab intio theory and practice. Most scientists do not even know he is a supporter of ID. Second, I added the photograph when this example was in Computational Chemistry before I moved the example here as others had not taken the bait and added examples for other parts of that article. I added it because the article was criticized for having no photographs by the good article reviewers. Third, Schaefer is sort of a creation scientist (he does not believe in a short age for the earth, but is doubtful about evolution), but I and very many other scientists respect him for his science while hating his views on evolution. His group is not mine, although I did spend 5 months in his group on sabbatical in 1990. Schaefer is well know for doing calculations in his group that force experimentalists to look at their evidence again. Most famously, he told Herzberg that he was wrong that triplet methylene was linear and predicted it had an angle of about 140o. Schaefer was right. This example is similar, but for a larger molecule which is more appropriate for today.. A surprising result forced the experimentalist to look again at the data and they found the unusual monobridged structure. The work is not all by the Schaefer group, but that is not clear in the article. The early discovery of the butterfly ring structure was by other groups. That should be mentioned. It is not "very very clear that this example doesn't belong here". It has been on WP for quite a long time with only minor discussion on it as above. However, I wait for the views of others. Perhaps in the meantime, you could suggest an example from a textbook which does as least as well as this example in showing the power of ab initio methods to predict new chemistry, not just get high accuracy for properties. The real issue is whether we have examples at all. Choosing one, means you do not chose others and this could be seen as not NPOV. On the other hand, examples can help to show people what the method is capable of and where it helps the general chemist. I am not sure how to resolve this, as it is not simple. --Bduke (talk) 01:01, 11 February 2008 (UTC)
- As someone who uses these methods almost daily, I was highly disturbed by the example used in this paper. First of all, this is not a prominent or historically important group in the field, secondly the example didn't justify the inclusion of a picture of the group leader (why was that?), third of all the group leader in question is notable mostly for his opinions on creationism, not on ab initio methods. It is very very clear that this example doesn't belong here. There are many textbook examples available that can be used without having to cite someone's own paper. I don't know who put it here and why, but please refrain from advertizing your work or the work of your favorite creationist scientist in an article that is supposed to enlighten people on ab-initio quantum chemistry methods. Mipmip (talk) 18:49, 10 February 2008 (UTC)
- I moved the example from Computational chemistry where it had been for a long time. This was because nobody added examples to other sections, if they had done so it would have made the article too long, and the GA folks criticized the example when they delisted that article as a GA. Schaefer has made something of a thing about making predictions from theory that are later confirmed by experiment. The first was of course the prediction that methylene was bent and not linear which forced Hersberg to go back and check his experiment and to find that he was originally wrong. I wanted an example for a larger molecule and Si2H2 seems a classic case. I added his photo because the GA article folks suggested more photographs on Computational chemistry and it is not easy to get free photographs of people. As to my involvement with this, I did learn about these calculation in 1990 when I spent some time in the Schaefer group. Later I collaborated on calculations on SiGe2 and AlGa2 but they are not mentioned in this article. Fritz Schaefer has certainly not suggested that the example is on this article. I am in touch with him and the last time was to pursuade him to not edit his own article and to allow that to be NPOV. If people can come up with another example that really shows ab initio theory at its very best, we can either add it or use it to replace this example. As for references, I keep intending to add more. I'll try to do that today. --Bduke 22:30, 20 August 2007 (UTC)
- I have done a bit of a search. That all references in the example are from one group is unrelated to the editor who added the example originally. Though the rest of the article is unreferenced, the example is indeed the only part that is referenced (I deleted the pasted paragraph) --Dirk Beetstra T C 16:33, 20 August 2007 (UTC)
OK, I do not want to upset people and have an edit war. I have therefore removed the image. I note however that you do not recognize my other arguments and that you were quite wrong in describing the Schaefer Group as not prominent and him as my favorite creationist. I am not clear that it it is unfair to other ab initio groups. I have not seen that argument before and I think many ab initio groups would think it is quite appropriate. The Good Article Review people like photographs. It would be nice to have a photograph of Pople and I may in time be able to get a free image of him. I note however, that while he won the Nobel Prize, he did not invent ab initio quantum chemistry. It would be nice to have images of several people on this article and related articles. At that point, the image of Schaefer might return. There is no doubt that he did invent some of the most useful methods for doing configuration interaction and has done some of the most significant calculations. He did not win the Nobel Prize and it is irritating that the Discovery Institute goes on about him being nominated when such information is supposed to be private. I have however no doubt that he was close to joining the pair who did win the 1998 Prize. Can we let it rest now? --Bduke (talk) 00:44, 13 February 2008 (UTC)
- Also, with respect to Schaefer's notability, here's a member bio on him from the International Academy of Quantum Molecular Science that was pointed out on Talk:Henry F. Schaefer, III that will provides a brief summary of his career if interested.--Roswell native (talk) 02:47, 13 February 2008 (UTC)
[edit] Example: Is Si2H2 like acetylene (C2H2)?
Hope I don't start an edit war, but I restored the Si2H2 example section. First, it's a good example of the power of ab initio computations and helps illustrate as such in the article. If you don't like the example, feel free to write up a better one and suggest it as a replacement here on the talk page rather than just delete the one that has existed for quite some time. Second, whether you like Fritz Schaefer or not, folks in the field will undeniably agree that his group is prolific. My $.02. --Roswell native (talk) 01:41, 11 February 2008 (UTC)
