From chemistry-request@ccl.net Mon May 10 07:42:52 2004 Received: from prserv.net (asmtp2.prserv.net [32.97.166.52]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i4ACgpkh019832 for ; Mon, 10 May 2004 07:42:51 -0500 Received: from goofy (dhcp065-029-074-207.indy.rr.com[65.29.74.207]) by prserv.net (asmtp2) with SMTP id <2004051012445025204eg2j8e> (Authid: jmmckel); Mon, 10 May 2004 12:44:50 +0000 Message-ID: <004601c4368c$8ed1c510$6401a8c0@goofy> From: "John McKelvey" To: Subject: Computing absorbtion and emission spectral band shapes Date: Mon, 10 May 2004 07:44:37 -0500 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0043_01C43662.A4F570A0" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2800.1409 X-MIMEOLE: Produced By Microsoft MimeOLE V6.00.2800.1409 X-Spam-Status: No, hits=3.5 required=7.5 tests=HTML_40_50,HTML_MESSAGE, RCVD_IN_DYNABLOCK,RCVD_IN_SORBS autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net This is a multi-part message in MIME format. ------=_NextPart_000_0043_01C43662.A4F570A0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Hello.. I am interested in computing UV-VIS absorbtion and emission band shapes. = I can optimize geometries in the ground and excited states and can = compute the respective vibrational frequencies and normal modes. I = would like to locate a paper or two, or even some code, that provides = enough detailed information so that the remaining steps can be coded. Any assistance would most appreciated. Best regards, John McKelvey ------=_NextPart_000_0043_01C43662.A4F570A0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Hello..
 
I am interested in computing UV-VIS = absorbtion and=20 emission band shapes.  I can optimize geometries in the ground and = excited=20 states and can compute the respective vibrational frequencies and normal = modes.  I would like to locate a paper or two, or even some = code, that=20 provides enough detailed information so that the remaining steps can be=20 coded.
 
Any assistance would most = appreciated.
 
Best regards,
 
John McKelvey
 
 
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