From chemistry-request %! at !% server.ccl.net Thu Feb 27 12:12:04 2003 Received: from cloudburst.umist.ac.uk ([130.88.119.66]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h1RHC4a07491 for ; Thu, 27 Feb 2003 12:12:04 -0500 Received: from iron.ch.umist.ac.uk ([130.88.153.26] helo=gradient) by cloudburst.umist.ac.uk with smtp (Exim 4.12) id 18oRZj-0003ZO-00 for chemistry -x- at -x- ccl.net; Thu, 27 Feb 2003 17:12:03 +0000 Reply-To: From: "p smith" To: Subject: infra-red stretching frequencies Date: Thu, 27 Feb 2003 17:10:37 -0800 Message-ID: MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0000_01C2DE83.25C98100" X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2910.0) Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4807.1700 X-Scanner: exiscan for exim4 (http://duncanthrax.net/exiscan/) *18oRZj-0003ZO-00*U5NF8AXcMbM* This is a multi-part message in MIME format. ------=_NextPart_000_0000_01C2DE83.25C98100 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit Hi, What is the cheapest method of producing reliable IR stretching frequencies computationally i.e. which represents the best compromise between cost and accuracy. I know these calculations can be performed semi-empirically but I am not sure how accurate the results are. Cheers, Paul p.smith-: at :-student.umist.ac.uk ------=_NextPart_000_0000_01C2DE83.25C98100 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable 01C2DE83.250A76C0">

Hi,

     What is the cheapest method of = producing reliable IR stretching frequencies computationally i.e. which represents = the best compromise between cost and accuracy. I know these calculations can = be performed semi-empirically but I am not sure how accurate the results = are.

Cheers,

            Paul

p.smith "at@at" student.umist.ac.uk

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