From owner-chemistry&$at$&ccl.net Sun Oct 9 13:20:00 2005 From: "zborowsk^chemia.uj.edu.pl" To: CCL Subject: CCL: How to get depolarization ratios values? Message-Id: <-29523-051009131707-30791-aMkNXv3htusr6T1unkjBag=-=server.ccl.net> X-Original-From: zborowsk ~ chemia.uj.edu.pl Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-2 Date: Sun, 9 Oct 2005 19:16:40 +0200 (CEST) MIME-Version: 1.0 Sent to CCL by: zborowsk..chemia.uj.edu.pl Dear JunJun Liu Not only depolarization ratios vanished, also Raman Activities. If you want to obtain Raman data for DFT methods you must use Freq=Raman option in your input Raman data are not calculated for DFT methods by default Best regards Kzys > > Sent to CCL by: "JunJun Liu" [ljjlp03:_:gmail.com] > Dear CCLs: > > I knew from the test cases that doing freq calculation with G03 will get > the depolarization ratios. However, when I perform a freq calculation > on CH3CN with G03, there's no any depoloarization ratios produced. For > example: > ---------- > Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman > scattering activities (A**4/AMU), depolarization ratios for plane and > unpolarized incident light, reduced masses (AMU), force constants > (mDyne/A), and normal coordinates: > 1 2 3 > A" A' A' > Frequencies -- 281.7028 281.9966 > 757.9365 Red. masses -- 3.5410 3.5427 > 6.5229 Frc consts -- 0.1656 0.1660 > 2.2078 IR Inten -- 0.0021 0.0021 > 4.8066 Atom AN X Y Z X Y Z > X Y Z > 1 6 0.00 0.00 0.40 0.41 0.00 0.00 0.00 0.26 > > 0.00 > 2 7 0.00 0.00 -0.23 -0.23 0.00 0.00 0.00 0.34 > > 0.00 > 3 6 0.00 0.00 -0.06 -0.06 0.00 0.00 0.00 -0.55 > > 0.00 > 4 1 -0.01 -0.51 -0.29 -0.30 0.29 -0.01 -0.02 -0.41 > > 0.04 > ---------- > As can be seen, only depolarization rasios lost. I'm wondering why does > this happen and how to perform a depoloarzation ratios calculation. Any > help will be highly appreciated! > > Here is my input file: > ---------- > #p b3lyp/6-31g opt freq > > Title Card Required > > 0 1 > C 0 8.200000 0.000000 -9.250000 > N 0 8.200000 0.000000 Z1 > C 0 X1 0.000000 Z2 > H 0 X2 Y1 Z3 > H 0 X3 Y2 Z4 > H 0 X4 Y3 Z5 > > Z1 -8.090000 > Z2 -10.790000 > Z3 -11.146666 > Z4 -11.146666 > Z5 -11.146667 > X1 8.200000 > X2 8.704403 > X3 8.704403 > X4 7.191194 > Y1 0.873652 > Y2 -0.873652 > Y3 0.000000 > > ----------- > > Best Regards! > > Liu > > -- > JunJun Liu > > College of Chemistry > Central China Normal University > WuHan 430079 > P.R. Chinalook > up the X-Original-From: line in the mail header.-- Krzysztof Zborowski Faculty of Chemistry Jagiellonian University 3 Ingardena Street 30-060 Krakow Poland phone: +48(12)632-4888 ext. 2064 or 2067 fax: +48(12)634-05-15 email: zborowsk##chemia.uj.edu.pl ICQ 158385743 gg 3817259 skype kzys70