From ccl@www.ccl.net Sat Mar 8 10:28:22 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id KAA01223; Sat, 8 Mar 1997 10:06:27 -0500 (EST) Received: from hrz-fserv7.hrz.uni-kassel.de for gdanitz@hrz-serv1.hrz.uni-kassel.de by bedrock.ccl.net (8.8.3/950822.1) id KAA05851; Sat, 8 Mar 1997 10:06:26 -0500 (EST) Received: from hrz-serv1.hrz.uni-kassel.de (hrz-serv1.hrz.uni-kassel.de [141.51.192.30]) by hrz-fserv7.hrz.uni-kassel.de (8.8.5/8.8.5) with ESMTP id QAA34437 for ; Sat, 8 Mar 1997 16:06:20 +0100 Received: (from gdanitz@localhost) by hrz-serv1.hrz.uni-kassel.de (8.8.5/8.8.5) id PAA42569 for chemistry@ccl.net; Sat, 8 Mar 1997 15:44:03 +0100 From: Robert Gdanitz Message-Id: <199703081444.PAA42569@hrz-serv1.hrz.uni-kassel.de> Subject: Prog. to calc. rovibronic spectrum of diatomics To: chemistry@ccl.net (Computational Chemistry List) Date: Sat, 8 Mar 1997 15:44:02 +0100 (MEZ) X-Mailer: ELM [version 2.4 PL24 PGP3 *ALPHA*] MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit Dear Netters: Recently I posted an inquiry for a (free) program to calculate the ro-vibronic spectrum of a diatomic molecule given its potential energy surface. Such a program is available from Prof. Robert J. Le Roy (leroy@theochem.uwaterloo.ca) (thanx to John Shelley for this information). Prof. Le Roy wrote: My program LEVEL does most of what you want ... from given potential it can automatically calculate all vib-rot levels, as well as the rotational (Bv) and centrifugal distortion constants (Dv, Hv, Lv, etc.). However, it does not give you we, wexe, alpha_e , etc., but they are just power series coefficients from Taylor series expansions of the calculated vibrational energies, etc., and not truly independent physical quantities. I will send the program in a series of following messages, and will post you a copy of the manual. Regards, Robert -- +-----+ Robert J. Gdanitz email: gdanitz@hrz.uni-kassel.de | GhK | Gesamthochschule Kassel Tel.: +(49) 561-804-4120 | | Fachbereich 18 (Physik) Fax: +(49) 561-804-4006 +-----+ D-34109 Kassel, Germany