From chemistry-request@ccl.net Thu Oct 23 09:29:30 2003 Received: from casbah.it.northwestern.edu (casbah.it.northwestern.edu [129.105.16.52]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h9NDSxMV014081 for ; Thu, 23 Oct 2003 09:28:59 -0400 Received: (from mailnull@localhost) by casbah.it.northwestern.edu (8.12.10/8.12.10) id h9NDSwET021036 for ; Thu, 23 Oct 2003 08:28:58 -0500 (CDT) Received: from chief (chief.chem-eng.northwestern.edu [129.105.205.171]) by casbah.it.northwestern.edu via smap (V2.0) id xma020482; Thu, 23 Oct 03 08:28:46 -0500 From: "Jim Pfaendtner" To: Subject: Help With Gaussian 98 Hindered Rotor Calculations Date: Thu, 23 Oct 2003 08:28:47 -0500 Message-ID: <000201c39969$968ee9b0$abcd6981@chief> MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0003_01C3993F.ADB8E1B0" X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook, Build 10.0.2627 Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1165 X-Spam-Status: No, hits=0.6 required=7.0 tests=HTML_70_80,HTML_MESSAGE version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) This is a multi-part message in MIME format. ------=_NextPart_000_0003_01C3993F.ADB8E1B0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Hello, I am trying to use the hindered rotor approximation for frequency calculations on benzyl radicals such as styrene radicals. I am using Gaussian 98 with G3//B3LYP level of theory. When using the command freq=hindrot after geometry optimization is complete, Gaussian crashes with the error message "problem with the number of degrees of freedom". If I replace the radical with a hydrogen (e.g. toluene or styrene) I have no problems completing the calculations. Does anyone have any suggestions/experience with this? Thanks much ------=_NextPart_000_0003_01C3993F.ADB8E1B0 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Hello,

 

I am trying to use the hindered rotor approximation = for frequency calculations on benzyl radicals such as styrene radicals.  I am using Gaussian 98 with = G3//B3LYP level of theory.  When = using the command freq=3Dhindrot after geometry = optimization is complete, Gaussian crashes with the error message “problem with = the number of degrees of freedom”.  If I replace the radical with a = hydrogen (e.g. toluene or styrene) I have no problems completing the calculations. =

 

Does anyone have any suggestions/experience with = this?

 

Thanks much

 

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