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

ARTICLE INFORMATION EPAPS Document No.: [to be filled in by AIP staff] 
Journal:  J. Chem. Phys. XXX, xxxxxx (2005)
 
All Authors: Kirk A. Peterson and George C. McBane
Title:  A hierarchical family of three dimensional potential 
energy surfaces for He-CO 


DEPOSIT INFORMATION 

Description: This archive contains Fortran and
data files required to generate either the 3D or the vibrationally
averaged 2D surfaces from the paper.  Together, they provide a Fortran
function, to be called by the user's code, returning the value of the
potential energy at a specified molecular arrangement.


Total No. of Files:  10

File Names: README.TXT, cbscorr.pot, cbs.pot, davqz.pot, davtz.pot,
davdz.pot, hecokp2d.f, hecokp3d.f, kpcoef.f, polyfit.fi

File Types:  .f and .fi are Fortran files; .pot are data files in
a special format containing ab initio energies; README.TXT is this 
instructional file.

Special Instructions:  

The user should compile and link kpcoef.f and one of hecokp2d.f or
hecokp3d.f into his or her program.  At compile time, the file
polyfit.fi needs to be in the same directory as kpcoef.f.  The user
should inspect the comments at the top of hecokp2d.f or hecokp3d.f for
specifications of the calling sequences and units.  In hecokp2d.f,
the user should make modifications (described in the comments
there) to select the desired vibrational state of CO.

Routines from the standard LAPACK and BLAS libraries need to be linked
with the programs.  If LAPACK and BLAS libraries are not already
available at the user's site, Fortran versions of the necessary
routines may be obtained at http://netlib.org.

The five .pot files are the sets of ab initio points required to
generate the five surfaces described in the paper.  To use a
particular one, copy (or link) it to a file named kpdata.pot and place
kpdata.pot in the working directory where the user's program will run.
The file will be opened on the first call to the potential evaluation
function, read in, and closed.

The user may test the routines by evaluating the potential at
R = 6.3 bohr, rco = 2.18 bohr (for the 3d version), 
and gamma = 75 degrees.  The results returned for the different
surfaces should be within 10**(-6) cm-1 of the following:

               2D (v=0)                    3D
davdz       -10.7498073474123        -10.4258713274615
davtz       -18.8796007681881        -18.7346551827375
davqz       -20.7075539572828        -20.5966959963058
cbs         -21.6611114483537        -21.5670776480906 
cbs+corr    -22.0171369545152        -21.9279318077471



Contact Information: 

George C. McBane
Department of Chemistry
Grand Valley State University
349 Padnos Hall
Allendale, MI 49401
mcbaneg@gvsu.edu 
ph (616) 331-2167
fax (616) 331-3230

Kirk A. Peterson
Department of Chemistry
Washington State University
Pullman, Washington 99164-4630
kipeters@wsu.edu

