Subject: Franck-Condon program respo

From: "Mark Hanning-Lee" <[email-masked]>
Date: Mon, 23 Oct 1995 09:18:30 -0700

Last week I asked for information about Franck-Condon programs.
Here are the responses. Thanks Mary, Ernest, and Robert!

Mark

Printed: 10/17/95
Topic: RE>CCL:G:Franck-Condon factors?
From: [email-masked] ( 10/17/95 )

We have a home-made program that does just what you want. The reference is:
A.M. Halpern, M.J. Ondrechen, L.D. Ziegler, J Am. Chem. Soc.,
108, 3907-3912 (1986).
There are a couple of versions of the program.  Art Halpern at Indiana State,
Terre Haute, has one.  We
also have one.
Halpern's version probably does more.  Ours has been used recently, by my
student Leo Murga.
([email-masked]). I know that he has gotten it to work.
However, like all home-made programs, it is not as user-friendly as a
commercial one.
We have both source and executable.  Contact Leo. He has the most current
version of the code.
Mary Jo Ondrechen
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From:	[email-masked]

From:	"Ernest Friedman-Hill" <[email-masked]>
Subject: Re: CCL:G:Franck-Condon factors?

We used the Zare programs in Bob Field's group at MIT (in my former life as a
spectroscopist.)  They are just as full-featured as LeRoy's; one needs to
first
run Zare's RKR program to calculate potential curves from the vibronic data;
these curves become input to the FCF program.

I am including the two zare programs and an input deck for each with one
caveat:
You can't ask me for help on using them!

[FORTRAN code and input decks deleted]

Printed: 10/18/95
Topic: RKR_Program
From: Robert J. Le Roy "[email-masked]" ( 10/18/95 )
========================================================================
I am pleased to provide you with my updated computer program for
performing a first-order RKR inversion of diatomic molecule vibration-rotation
data
to yield an effective potential energy curve.  Supplementary documentation
is available in the form of a program manual, University of Waterloo
Chemical Physics Research Report CP-425 (March 1992), by R.J. Le Roy.  If your
original request did not do so, please send me your postal address if you wish
to
receive the program manual too.
     This message is followed by two additional mail files, one
containing the program itself and one containing a sample data file.
	The program is written in FORTRAN and has run successfully on a number
of machines, including IBM (mainframe), VAX'en, and SUN and Silicon
Graphics UNIX systems.  The I/O is implemented via explicit  READ(5,xxx)  and
WRITE(6,xxx), WRITE(7,xxx), etc., statements, so those on UNIX systems
may have to use "setenv" commands to connect the channels 5, 6, 7, etc. to
the appropriate files.
	There are no charges associated with distribution or use of this
program, but its use should be acknowledged by reference to the report
mentioned above.  I will be pleased to receive information regarding
apparent or real malfunctions, but can not promise immediate response. 
However,
the programs should be fairly robust, and are fairly extensively commented
internally.

Printed: 9/13/95
Topic: Schrodinger-Solvers
From: Robert J. Le Roy ( 9/13/95 )
========================================================================
I am pleased to provide you with a copy of  Version 6.0  of my bound-->bound
matrix element and effective one-dimensional (radial) Schrodinger solving
program LEVEL.  Supporting documentation is available in the form of a
printed manual, University of Waterloo Chemical Physics Research Report
CP-555 (September 1995), by R.J. Le Roy, which also serves as the
primary reference for this program, and should be acknowledged in publications
of work which use it.  If your original request did not do so, please send
me your postal address if you wish to receive the program manual too.
The program is written in FORTRAN and has run successfully on a number
of different machines, including IBM (mainframe), VAX'en, RISC-based SUN,
DEC, IBM and Silicon Graphics UNIX systems, and on PC's.  The I/O is
implemented via explicit  READ(5,xxx)  and  WRITE(6,xxx), WRITE(7,xxx),
etc., statements, so those on UNIX systems may have to use "setenv"
commands to connect the channels 5, 6, 7, etc. to the appropriate files. 
Because
of the size of the program, in order to avoid straining mailers it will be
sent out in 3 segments, plus a separate sample data file.
I will be pleased to receive information regarding apparent or real
malfunctions, but can promise no immediate response.  However, the
programs should be fairly robust, and are fairly extensively commented
internally.

Note that a companion program for treating bound-->continuum
photodissociation or predissociation phenomena is also available.  It is
called BCONT, and
its capabilities are outlined in an article in Computer Physics Communications
52,
383-395 (1989) and in the program manual University of Waterloo Chemical
Physics research Report CP-329R**3 (1993), by R.J. Le Roy.  Much of the
discussion of numerical methodology given there also applies to LEVEL.
========================================================================
Robert J. Le Roy       	      Phone:  (519)888-4567, ext. 4051
Professor of Chemistry        FAX:    (519)746-0435
University of Waterloo        e-mail: [email-masked]
Waterloo, Ontario  N2L 3G1, Canada
**************************************************************
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From:	[email-masked] (Robert J. Le Roy)

Dr. Mark A. Hanning-Lee    |  Tel:  (310) 336 2835
The Aerospace Corporation  |  FAX:  (310) 336 7680
PO Box 92957, M5-754       |
Los Angeles CA 90009-2957  |  Email: [email-masked]
USA