The potential energy surface for Li3
------------------------------------
! The code provided here computes the PES for spin aligned Li3.  
! This Potential should be used for any scattering energies below 1.5eV. Zero energy is defined
! as the 2S+2S+2S three body dissociation limit.
!    Written by X. Li@University of Oklahoma
!    Supervisor: G. A. Parker
!    See Journal of Chemical Phyiscs 129. Page 124305 (2008)
!-----------------------------------

It construct 1A',2A', 1A'',2A'' surfaces 
USING V=V(DIM)+V(3body)


can be cited when using this code.

Questions/Comments to: LI@NHN.OU.EDU

list of vital files:
surface.f90    ------------main calling routine
All_MOT3.f90   ------------MODULE file
SPLINE.f90     ------------SPLINE codes
surface_1APP.f ------------calling routine for 1A'' surface
surface_2APP.f ------------calling routine for 2A'' surface
surface_1AP.f  ------------calling routine for 1A' surface
surface_2AP.f  ------------calling routine for 2A' surface
TRI3B_1APP.f   ------------Three body potential for 1A''
TRI3B_2APP.f   ------------Three body potential for 2A''
TRI3B_1AP.f    ------------Three body potential for 1A'
TRI3B_2AP.f    ------------Three body potential for 2A'
Vhamil_1AP.f90 ------------DIM potential for 1A'
Vhamil_2AP.f90 ------------DIM potential for 2A'
Vhamil_APP.f90 ------------DIM potential for 1A'' and 2A''
POT16.f90      ------------SPLINE for diatomic potentials
Umatrix_2.f90  ------------Transformation Matrix codes



!How to use
1. Set up two directories: "Potentials" "lib" if they don't exist in your main directory.
2. Download and move this WEB_LI3 directory to the "Potentials" directory.
3. Examine the Makefile in WEB_LI3 so that it fits your machine and compiler. 
4. Type "Make" and hit enter in the "Potentials/WEB_LI3" directory. It will create the libraty files to the ./lib directory.
5. Link the library in your own Makefile
6. The four potentials can be called by "call surface_1AP(v,rij)"  for the  1A' PES
                                        "call surface_2AP(v,rij)"  for the  2A' PES
                                        "call surface_1APP(v,rij)" for the  1A''PES
                                        "call surface_2APP(v,rij)" for the  2A''PES
   here, v is a double precision variable to output the potential, and rij is a dimension 3 vector as rij(3). Both of these dummy variables are in atomic units.

Good luck!

          XL

09-30-2008

