From owner-chemistry@ccl.net Mon Nov 7 15:06:00 2005 From: "Jens Spanget-Larsen spanget^^^virgil.ruc.dk" To: CCL Subject: CCL:G: transition moments Message-Id: <-29893-051107130143-17269-nZe0AcuCcnkNnvDr8n0JNQ..server.ccl.net> X-Original-From: "Jens Spanget-Larsen" Content-description: Mail message body Content-transfer-encoding: 7BIT Content-type: text/plain; charset=US-ASCII Date: Mon, 7 Nov 2005 18:02:08 +0100 MIME-Version: 1.0 Sent to CCL by: "Jens Spanget-Larsen" [spanget#,#virgil.ruc.dk] Dear Orlin, in the Gaussian FREQ job, include IOP(7/33=1). The output will contain the dipole derivatives dMx/Q, dMy/dQ, and dMz/dQ with respect to the normal modes Q (x, y, and z in the 'standard orientation'): Dipole derivatives wrt mode 1: -3.69200D-01 -1.19305D+00 -1.99521D-07 Dipole derivatives wrt mode 2: -1.75385D-07 2.40980D-07 3.56555D-01 Dipole derivatives wrt mode 3: -5.71819D-07 -3.58901D-07 3.70369D-01 Dipole derivatives wrt mode 4: -2.44104D-01 1.06179D+00 -3.25447D-07 etc. Jens >--< On 4 Nov 2005 at 7:26, Orlin Blajiev blajiev^_^vub.a wrote: > > Sent to CCL by: "Orlin Blajiev" [blajiev~~vub.ac.be] > Hi everybody, > > I will very appreciate if somebody lets me know how to get the direction of the vibrational transition dipole moments out of the Gaussian or Gamess output. They can be visualized by Gaussview, but I do not know how to relate them to the molecular coordination system. > > Thank you in advance. > > Orlin > > blajiev|vub ac be >---------------------------------------------------------< JENS SPANGET-LARSEN Office: +45 4674 2710 Department of Chemistry Fax: +45 4674 3011 Roskilde University (RUC) Mobile: +45 2320 6246 P.O.Box 260 E-Mail: spanget++ruc.dk DK-4000 Roskilde, Denmark http://virgil.ruc.dk/~spanget >---------------------------------------------------------<