Subject: Prog. to calc. rovibronic spectrum of diatomics

From: Robert Gdanitz <[email-masked]>
Date: Sat, 8 Mar 1997 15:44:02 +0100 (MEZ)

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 ([email-masked])
(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: [email-masked]
| GhK |  Gesamthochschule Kassel                Tel.: +(49) 561-804-4120
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