================================= README.TXT ==================================


ARTICLE INFORMATION

Journal:  J. Chem. Phys.

Authors:  A. I. Boothroyd, P. G. Martin, M. J. Peterson

Title:  An accurate analytic He-H2 potential energy surface
        from a greatly expanded set of ab initio energies

Year:  2003


DEPOSIT INFORMATION

Description:  total of 8 files (total size 9.3 Mb), containing:

  This README file;
  Fortran program of the BMP He-H2 surface of the above paper;
  All He-H2 energies used in fitting the BMP He-H2 surface;
  All ab initio He-H2 energies of the above authors, including excited states.


FILENAMES, (SIZES), FILETYPES, AND DESCRIPTION OF CONTENTS


1. README.TXT  (3.4 kb)  plain text ASCII:  This README file.


2. heh2bmp.f  (0.11 Mb)  plain text ASCII Fortran program:  The BMP He-H2
              potential energy surface Fortran routines.  Comments at the
              beginning of this file describe the surface and how to use it.

3. heh2bmp_test.f  (0.18 Mb)  plain text ASCII Fortran program:  Test program,
                   to check that the above BMP He-H2 surface Fortran routines
                   are working correctly on your computer.  Comments at the
                   beginning of this file describe how to use it.

4. heh2bmp_test.out  (1.5 kb)  plain text ASCII file showing typical output of
                     the above test program.

5. heh2prog.tar.gz  (66 kb)  gzip-compressed tar-file:  Compressed tar archive
                    (0.31 Mb when uncompressed) containing the three BMP He-H2
                    surface files (2 through 4 above) in a single package.


6. heh2ptsREADME.txt  (17 kb)  plain text ASCII:  The README file describing
                      the two archives of He-H2 energies (files 7 and 8 below).


7. ciheh2usen.tar.gz  (1.0 Mb): gzip-compressed tar-file archive containing 13
                                files of He-H2 ground state energies and readme
                                file 6 above (total uncompressed size 4.0 Mb):
                                all He-H2 ground state energies used in the BMP
                                He-H2 surface fit.

8. ciheh2ean.tar.gz  (7.9 Mb): gzip-compressed tar-file archive containing 12
                                files of complete He-H2 energy sets and readme
                                file 6 above (total uncompressed size 38.2 Mb):
                                all our own He-H2 ab initio energies (including
                                ground state and lowest 4 excited states).


SPECIAL INSTRUCTIONS

To extract files from a gzip-compressed tar-file archive generally requires
the 'gzip' utility to decompress the archive, and the 'tar' utility to extract
the files.  For example, on a Unix or Linux system, to extract all the files
from an archive called ARCHIVENAME.tar.gz and delete it:
  gunzip -v ARCHIVENAME.tar.gz
  tar xvf ARCHIVENAME.tar
  rm ARCHIVENAME.tar
Note that some versions of 'tar' can extract files directly from a compressed
tar-file archive, and some compression utilities other than 'gzip' may also be
capable of decompressing the archive.


CONTACT INFORMATION

Prof. Peter G. Martin
CITA, University of Toronto
60 St. George Street
Toronto, Ontario
CANADA  M5S 3H8

email:  pgmartin@cita.utoronto.ca

tel.:  (416) 978-6840  or  (416) 978-6879

fax:  (416) 978-3921


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