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I found this page as a very old orphan. It did not make much sense, so I have rewritten it and put in a link to it from Computational chemistry. -- Bduke 07:33, 8 March 2006 (UTC)
The last sentence "Several other methods have used to estimate atomic charges in molecules." isn't correct English. Tullywinters ( talk) 04:47, 29 January 2008 (UTC)
Several errors have crept into this article since I last looked it. First P is not the matrix product of S and D, but elements of P are the straight product of the elements of S and D. Second, the trace of P is not the total number of electrons unless the orbitals are orthogonal, which in general they are not. Third, the article misses the step, actually referred to later on, of summing a row of P to get the gross orbital product. -- Bduke (Discussion) 23:49, 5 June 2011 (UTC)
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| This article is rated Start-class on Wikipedia's
content assessment scale. It is of interest to the following WikiProjects: | ||||||||||
| |||||||||||
I found this page as a very old orphan. It did not make much sense, so I have rewritten it and put in a link to it from Computational chemistry. -- Bduke 07:33, 8 March 2006 (UTC)
The last sentence "Several other methods have used to estimate atomic charges in molecules." isn't correct English. Tullywinters ( talk) 04:47, 29 January 2008 (UTC)
Several errors have crept into this article since I last looked it. First P is not the matrix product of S and D, but elements of P are the straight product of the elements of S and D. Second, the trace of P is not the total number of electrons unless the orbitals are orthogonal, which in general they are not. Third, the article misses the step, actually referred to later on, of summing a row of P to get the gross orbital product. -- Bduke (Discussion) 23:49, 5 June 2011 (UTC)