|WikiProject Chemistry||(Rated Start-class, Low-importance)|
Inaccurate transformation matrix in "Conversion to cartesian coordinates" section
Serious errors - the matrix that is provided is not correct, it should be the transpose of given matrix. I think this should be pointed out. — Preceding unsigned comment added by 220.127.116.11 (talk) 22:26, 19 June 2012 (UTC)
- Hi, 18.104.22.168, and thanks for your suggestion! Everyone is welcome to help improve Wikipedia (please see WP:BEBOLD). I've left more information on your talk page, but please feel free to drop a note on my talk page if I can help you with any editing questions. Cheers! -- Bgpaulus (talk) 22:34, 19 June 2012 (UTC)
- I think the matrix is correct - I used it for my program and it works. I just don't like notations. I would write it
- Bor75 (talk) 22:12, 19 September 2012 (UTC)
- There is nothing wrong with either of the matrices. I wrote a program using those matrices, and the results match the cif file coordinates and the coordinates output by the chemistry program Avogadro. — Preceding unsigned comment added by 22.214.171.124 (talk) 20:43, 29 January 2013 (UTC)
The matrices are correct; but not the matrix that is given on the cited angelfire.com page even though the way of derivation that is given there is correct. there only the ab prefactor of one term of c3 has to be removed. possible citation for the correct matrix: Mathematical techniques in crystallography and material science / Edward Prince / Springer 1994 (see chapter "metric tensor"). the definitions of the cited angelfire page are equal to the definitions here, there is just one error in calculus.
by the way: no chemist is needed here. every scientist can proof these matrices to be correct.
For whatever it is worth, I can also confirm that the transformations here are correct. I just got done coding this up for the Psi4 electronic structure package and they work like a charm. — Preceding unsigned comment added by 126.96.36.199 (talk) 21:20, 3 June 2015 (UTC)