From chemistry-request -x- at -x- server.ccl.net Wed Aug 7 10:39:22 2002 Received: from pasteur ([164.2.255.244]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g77EdMl07834 for ; Wed, 7 Aug 2002 10:39:22 -0400 Received: from lrb.ap-hop-paris.fr (localhost [127.0.0.1]) by pasteur.ap-hop-paris.fr (iPlanet Messaging Server 5.1 (built May 7 2001)) with ESMTP id <0H0H00DPC9N7RH -8 at 8- pasteur.ap-hop-paris.fr> for chemistry -8 at 8- ccl.net; Wed, 07 Aug 2002 16:30:43 +0200 (MEST) Date: Wed, 07 Aug 2002 15:39:25 -0700 From: Pong Subject: Problem of Raman calculation by Gaussian94w Sender: pong #at# ap-hop-paris.fr To: chemistry /at\ccl.net Message-id: <3D51A19D.1FCCC6F2 ":at:" lrb.ap-hop-paris.fr> Organization: Service de Biochimie et de biologie moleculaire MIME-version: 1.0 X-Mailer: Mozilla 4.75C-SGI [en] (X11; I; IRIX 6.5 IP32) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7BIT X-Accept-Language: en Dear all, I use Gaussian94w Revision-E.1 for window. I have the problem with frequency caculation. I prefer to calculate both IR and Raman spectra. I used keyword in the input file as following; ********************************************* Gaussian 94: x86-Win32-G94RevE.1 23-Nov-1996 07-Aug-1902 ********************************************* %Chk=D:\g94_outputs\GLYCEROL\water\water_B3LYP_631Gd.chk ---------------------------- # B3LYP/6-31G* Opt Freq Test ---------------------------- But in the output file, it does not have data for Raman intensity (only IR, as shown) Full mass-weighted force constant matrix: Low frequencies --- -49.0895 -47.6951 -20.2841 -.0026 -.0022 -.0018 Low frequencies --- 1712.8715 3727.4009 3849.4834 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), Raman depolarization ratios, reduced masses (AMU), force constants (mDyne/A) and normal coordinates: 1 2 3 A' A' A' Frequencies -- 1712.8715 3727.4009 3849.4834 Red. masses -- 1.0825 1.0453 1.0810 Frc consts -- 1.8713 8.5567 9.4382 IR Inten -- 75.8354 1.6952 19.4360 Raman Activ -- .0000 .0000 .0000 Depolar -- .0000 .0000 .0000 Atom AN X Y Z X Y Z X Y Z 1 8 .00 .07 .00 .00 .05 .00 .07 .00 .00 2 1 -.43 -.56 .00 .58 -.40 .00 -.55 .44 .00 3 1 .43 -.56 .00 -.58 -.40 .00 -.55 -.44 .00 I tried to specify keyword ,Freq Raman to the input file. But it has error message as following; Gaussian 94: x86-Win32-G94RevE.1 23-Nov-1996 07-Aug-1902 ********************************************* %Chk=D:\g94_outputs\GLYCEROL\water\water_B3LYP_631Gd_raman.chk ---------------------------------- # B3LYP/6-31G* Opt Freq Raman Test ---------------------------------- QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE. LYP/6-31G* OPT FREQ RAMAN TEST ' Last state="GCL" TCursr= 2963 LCursr= 24 Error termination via Lnk1e in C:\G94W\l1.exe. Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. File lengths (MBytes): RWF= 1 Int= 0 D2E= 0 Chk= 1 Scr= 1 Any-way, I changed to other level of basis set, for example MP2. It still be the same problem, except when I used the HF level of calculation, the program can calculate both IR and Raman. How can i solve this problem? Could you please give me the advises directly to my e-mail address; jaturong.pratuangdejkul#* at *#lrb.ap-hop-paris.fr Finally, I would like to thank for all kindness to help me solving my problem. Best regards, Pratuangdejkul J.