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

ARTICLE INFORMATION
  
All Authors: Gerrit C. Groenenboom and Izabela M. Struniewicz

Title:       Three-dimensional ab initio potential energy surface for He-O2

Journal:     The Journal of Chemical Physics

DEPOSIT INFORMATION

Description:
   Fortran 77 routines to evaluate the fit of the three-dimensional
   He-O2 interaction potential; The O2 potential described in J. F. Babb
   and A. Dalgarno, Phys. Rev. A, vol 51, p. 3021 (1995); The
   database of ab initio points; Example output of the program;
   The MOLPRO job used for the ab initio calculations.

Total No. of Files: 5

Filenames:
   README.TXT   (this file)
   vheo2.f      (fortran 77 routines for He-O2 and O2 potential)
   output.txt   (output of the fortran program)
   table.dat    (database with 754+27 geometries and interaction energies)
   job.sh       (MOLPRO job)

Filetypes: all ASCII.

Contact Information:
   Dr. Gerrit C. Groenenboom
   Institute of Theoretical Chemistry
   University of Nijmegen
   Toernooiveld 1
   6525 ED Nijmegen, NETHERLANDS

Phone: 011-31-243653034 Fax: 011-31-243653041 Email: gerritg@theochem.kun.nl

Special Instructions:

Compile the Fortran program (UNIX command):
      f77 -O -o vheo2 vheo2.f

Run the program:
      vheo2 < table.dat

The output should match the file "output.txt". Each line of the file
"table.dat" contains:

 nr   R   theta  rOO   vHeO2

where "nr" is a sequential number and "R", "theta", and "rOO" are the
Jacobi coordinates described in the paper ("R" and "rOO" in bohr, "theta"
in degrees) and "vHeO2" is the RCCSD(T) interaction energy in hartree.
The first 754 entries were used in the fit, the remaining 27 lines are the
random geometries used to check the fit. The program "vheo2" prints out
the ab initio value and the fit for all "nr" that are a multiple
of 150. Furthermore information on the absolute and relative errors
in the fit is printed.

The program "vheo2" can be used to evaluate the fit at other geometries
by using an input file similar to "table.dat" with all "nr" and "vHeO2"
fields set to zero.