MOLSCAT, BOUND and FIELD

Published: 7 May 2019| Version 1 | DOI: 10.17632/rtzgf5mwpn.1
Contributors:
Jeremy Hutson,
C. Ruth Le Sueur

Description

This dataset provides files for the packages MOLSCAT, BOUND and FIELD, which are referenced in the following CPC 50th Anniversary articles: MOLSCAT: A program for non-reactive quantum scattering calculations on atomic and molecular collisions - https://doi.org/10.1016/j.cpc.2019.02.014 BOUND and FIELD: Programs for calculating bound states of interacting pairs of atoms and molecules - https://doi.org/10.1016/j.cpc.2019.02.017 This dataset contains:- 1) Full documentation for the programs MOLSCAT, BOUND and FIELD in pdf form; 2) A directory source_code containing a) the Fortran source code; b) a GNUmakefile that can build the executables needed for the example calculations described in the documentation; c) a sub-directory input containing input files for the example calculations described in the documentation; d) a sub-directory output containing the corresponding output files; 4) A directory data containing auxiliary data files for some potential routines used in the example calculations; 5) A plain-text file README that gives information on changes that may be needed to adapt the GNUmakefile to a specific target computer.

Files