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
E-mail: J.M.Hutson@durham.ac.uk
Sheldon Green (deceased)
NASA Goddard Space Flight Center, Institute for Space Studies, 2880 Broadway, New York, NY 10025, U.S.A.

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 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.


Table of Contents

1. Introduction

2. NAMELIST block &INPUT

3. NAMELIST block &BASIS

4. NAMELIST block &POTL

5. User-supplied POTENL routines

6. NAMELIST block &CONV

7. Array dimensioning

8. COMMON blocks

9. Subroutines of the MOLSCAT system

10. Machine-dependent features

11. References