MOLSCAT, Version 14
User's manual
HTML version; last update 23 March 1995
Jeremy M. Hutson
Department of Chemistry, University of Durham,
Science Laboratories, South Road, Durham, DH1 3LE, England
Electronic mail: J.M.Hutson@durham.ac.uk
Sheldon Green
NASA Goddard Space Flight Center, Institute for Space Studies,
2880 Broadway, New York, NY 10025, U.S.A.
Electronic mail: agxsg@giss.nasa.gov
MOLSCAT is a general-purpose package for performing quantum
nonreactive
molecular scattering calculations. It is written in near-standard FORTRAN 77,
and runs on (among others) DEC VAX, DEC Ultrix, IBM mainframes, IBM RS/6000,
Sun Sparc, Intel iPSC and CRAY computers. This manual describes the
capabilities and modes of use of the program, and explains the input data
required.
Publications resulting from use of MOLSCAT should cite it as described
in Section 1.5 of this documentation.
JMH and SG would be grateful to be informed of any bugs you encounter,
either in MOLSCAT or in this documentation.
A tutorial on input data is also available which
is designed to help new users of the MOLSCAT code. It walks through simple
standard cases, providing examples of input decks and user-supplied
potential routines which can
actually be run; the output from such runs should illustrate the purpose and
effect of various options.
Maintained by Sheldon Green, agxsg@giss.nasa.gov