From owner-chemistry@ccl.net Thu Apr 8 06:06:00 2010 From: "Georg Lefkidis lefkidis:-:physik.uni-kl.de" To: CCL Subject: CCL:G: AW: G: 3d Orbtial using Gaussian Message-Id: <-41619-100408032714-25911-bCIx+G3ltLy1bhp6NBoEIA*|*server.ccl.net> X-Original-From: "Georg Lefkidis" Content-Language: de Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="iso-8859-1" Date: Thu, 8 Apr 2010 08:57:01 +0200 MIME-Version: 1.0 Sent to CCL by: "Georg Lefkidis" [lefkidis%x%physik.uni-kl.de] Dear Decai Yu, rerun the calculation with the 5D option (simply add it in the command = line) Cheers George -----Urspr=FCngliche Nachricht----- Von: owner-chemistry+lefkidis=3D=3Dphysik.uni-kl.de#,#ccl.net [mailto:owner-chemistry+lefkidis=3D=3Dphysik.uni-kl.de#,#ccl.net] Im = Auftrag von Decai Yu decai-yu%a%northwestern.edu Gesendet: Donnerstag, 8. April 2010 00:09 An: Lefkidis, Georg Betreff: CCL:G: 3d Orbtial using Gaussian Sent to CCL by: "Decai Yu" [decai-yu[A]northwestern.edu] Dear All, =20 In the Gaussian calculations, the d orbitals look like XX, YY, ZZ, XY, XZ, YZ. How do I convert them into the 5 independent d orbitals (XY, XZ,YZ,X2-Y2, Z2)? I would appreciate any help on this. =20 Regards, =20 Decai Yu ------------------------------------------------------------------- Dr. Georg Lefkidis Dept. of Physics University of Kaiserslautern PO Box 3049 67653 Kaiserslautern e-mail: lefkidis(at)physik(dot)uni(dash)kl(dot)de Tel.: +49 631 205 3207 -------------------------------------------------------------------