================================= README.TXT ================================== ARTICLE INFORMATION Journal: J. Chem. Phys. Authors: A. I. Boothroyd, P. G. Martin, W. J. Keogh, M. J. Peterson Title: An accurate analytic H4 potential energy surface Year: 2001 DEPOSIT INFORMATION Description: total of 18 files (total size 23 Mb), containing: This README file; Appendices A through D for the above paper; Fortran program of the BMKP H4 surface of the above paper; Fortran program of the BKMP2 H3 surface (on which the H3+H portion of the H4 surface was based); All H4 energies used in fitting the BMKP H4 surface; All ab initio H4 energies of the above authors, including excited states; All H3 energies used in fitting the BKMP2 H3 surface; All ab initio H3 energies of the above authors, including excited states. FILENAMES, (SIZES), FILETYPES, AND DESCRIPTION OF CONTENTS 1. README.TXT (7 kb) plain text ASCII: This README file. 2. bmkp01epaps.ps (0.62 Mb) PostScript: Appendices A through D for the above paper, including text, tables, and figures. 3. bmkp01epaps.pdf (0.42 Mb) Portable Document Format (PDF): These same Appendices A through D for the above paper. 4. h4progREADME.txt (4 kb) plain text ASCII: The README file describing the BMKP H4 surface Fortran program and its test program. 5. h4bmkp.f (0.21 Mb) plain text ASCII Fortran program: The BMKP H4 surface Fortran routines (as described in h4progREADME.txt file 4 above). 6. h4bmkp_test.f (24 kb) plain text ASCII Fortran program: Test program, to check that the above BMKP H4 surface Fortran routines are working correctly on your computer (as described in h4progREADME.txt file 4 above). 7. h4prog.tar.gz (56 kb) gzip-compressed tar-file: Compressed tar archive (0.23 Mb when uncompressed), containing the three BMKP H4 surface files 4 through 6 above in a single package (this is also described in h4progREADME.txt file 4 above). 8. h3progREADME.txt (4 kb) plain text ASCII: The README file describing the BKMP2 H3 surface Fortran program and its test program. 9. bkmp2.f (63 kb) plain text ASCII Fortran program: The BKMP2 H3 surface Fortran routines (as described in h3progREADME.txt file 8 above). 10. bkmp2test.f (8 kb) plain text ASCII Fortran program: Test program, to check that the above BKMP2 H3 surface Fortran routines are working correctly on your computer (as described in h3progREADME.txt file 8 above). 11. bkmp2test.out (3 kb) plain text ASCII: Correct output from the BKMP2 H3 surface test program (as described in h3progREADME.txt file 8 above). 12. h3prog.tar.gz (21 kb) gzip-compressed tar-file: Compressed tar archive (80 kb when uncompressed), containing the four BKMP2 H3 surface files 8 through 11 above in a single package (this is also described in h3progREADME.txt file 8 above). 13. h4ptsREADME.txt (18 kb) plain text ASCII: The README file describing the two archives of H4 energies (files 14 and 15 below). 14. cih4usen.tar.gz (3 Mb) gzip-compressed tar-file: Compressed tar archive (8 Mb when uncompressed), containing all the energies used to fit the BMKP H4 surface. Contains 5 files of ground-state ab initio energies, 5 files of non-ab-initio energies that were generated to constrain the surface at short and long range, and the h4ptsREADME.txt file 13 above that describes the contents of this archive. 15. cih4ean.tar.gz (17 Mb) gzip-compressed tar-file: Compressed tar archive (76 Mb when uncompressed), containing all the ab initio H4 energies computed by the above authors. Contains 7 files of ab initio energies, including excited state energies, plus the h4ptsREADME.txt file 13 above that describes the contents of this archive. 16. h3ptsREADME.txt (18 kb) plain text ASCII: The README file describing the two archives of H3 energies (files 17 and 18 below). 17. cih3usen.tar.gz (0.32 Mb) gzip-compressed tar-file: Compressed tar archive (1.4 Mb when uncompressed), containing all the energies used to fit the BKMP2 H3 surface. Contains 5 files of ab initio energies, 2 files of non-ab-initio energies that were generated to constrain the surface at short and long range, and the h3ptsREADME.txt file 16 above that describes the contents of this archive. 18. cih3ean.tar.gz (1.0 Mb) gzip-compressed tar-file: Compressed tar archive (5 Mb when uncompressed), containing all the ab initio H3 energies computed by the above authors. Contains 5 files of ab initio energies, including some excited state energies, plus the h3ptsREADME.txt file 16 above that describes the contents of this archive. 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 ===============================================================================