From owner-chemistry@ccl.net Sun Nov 6 00:03:00 2011 From: "Jason D Acchioli jdacchio/./gmail.com" To: CCL Subject: CCL: Occupation matrix Message-Id: <-45833-111105224053-19461-qY+GdqawXwxgKC8UGqbjBQ=-=server.ccl.net> X-Original-From: "Jason D'Acchioli" Content-Type: multipart/alternative; boundary="Apple-Mail=_E9645FC1-75BA-49AE-92F7-56CED0B5C8F9" Date: Sat, 5 Nov 2011 21:40:37 -0500 Mime-Version: 1.0 (Apple Message framework v1251.1) Sent to CCL by: "Jason D'Acchioli" [jdacchio|a|gmail.com] --Apple-Mail=_E9645FC1-75BA-49AE-92F7-56CED0B5C8F9 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=windows-1252 Hi CCLers, I recently read, with great interest, an article by Patrick Sit = et al (reference below) regarding oxidation state determination in = transition metals. The prescription for doing so is to "obtain a 5 x 5 = occupation matrix for each spin by projecting the wave functions onto = the atomic d-orbitals of the TM ion", and then to "Calculate the = occupation numbers as the eigenvalues of the occupation matrix." The = work was done using Quantum Espresso, but the author does indicate "the = applicability of this method does not depend on the choice of first- = principles techniques, and the method can be implemented in any = electronic-structure code". I currently use both G09 and Orca on a = regular basis, and would like to use Sit's technique for determining = oxidation state. How can I go about obtaining the 5 x 5 occupation = matrix for various TM containing systems? I assume I could look at the = Kohn-Sham orbital wavefunction coefficients, but I'm not sure how I = could implement that in a straightforward--and ideally automated--method = in either code.=20 Any help is most welcome! Jason (1) Sit, P. H.-L.; Car, R.; Cohen, M. H.; Selloni, A. Inorg Chem = 2011, 50, 10259=9610267. ******************************************* Jason D'Acchioli Assistant Professor of Chemistry University of Wisconsin-Stevens Point 2001 Fourth Avenue Stevens Point, WI 54481 http://chemdac.uwsp.edu --Apple-Mail=_E9645FC1-75BA-49AE-92F7-56CED0B5C8F9 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=windows-1252 Hi = CCLers,

I recently read, with great = interest, an article by Patrick Sit et al (reference below) = regarding oxidation state determination in transition metals. The = prescription for doing so is to "obtain a 5 x 5 occupation matrix for = each spin by projecting the wave functions onto the atomic d-orbitals of = the TM ion", and then to "Calculate the occupation numbers as the = eigenvalues of the occupation matrix." The work was done using = Quantum Espresso, but the author does indicate "the applicability of = this method does not depend on the choice of first- principles = techniques, and the method can be implemented in any = electronic-structure code". I currently use both G09 and Orca on a = regular basis, and would like to use Sit's technique for determining = oxidation state. How can I go about obtaining the 5 x 5 occupation = matrix for various TM containing systems? I assume I could look at the = Kohn-Sham orbital wavefunction coefficients, but I'm not sure how I = could implement that in a straightforward--and ideally automated--method = in either code. 

Any help = is most = welcome!

Jason

(1) Sit, P. = H.-L.; Car, R.; Cohen, M. H.; Selloni, A. Inorg Chem 2011, = 50, 10259=9610267.

*******************************************
Jason = D'Acchioli
Assistant Professor of Chemistry
University of = Wisconsin-Stevens Point
2001 Fourth Avenue
Stevens Point, WI = 54481
http://chemdac.uwsp.edu


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