These are codes with data, libraries and instructions for compilation of analytical potential energy
surfaces for O(3P)+C2H2 and O(1P)+C2H2 reactive systems, which maybe used for example 
 for quasiclassical trajectory dynamics. The surfaces are constructed in full dimensionality and 
 are permutationally invariant  as described in  Ref. [1]

References: 

[1] "Permutationally invariant potential energy surfaces in high
   dimensionality". B. J. Braams and J. M. Bowman. Int. Rev.  Phys. Chem. 28 (2009), pp 577-606.

[2] "Analytical potential energy surface for O+C2H2 system"
Sophya Garashchuk, Vitaly A. Rassolov, Bastiaan J. Braams 
Chem. Phys. Lett. 

[3] "Electronic population inversion in HCCO/DCCO products from hyperthermal collisions of O(3P) with
HCCH/DCCD".  S. Lahankar and J. Zhang and S. Garashchuk and G. C. Schatz and T. Minton.
J.  Phys. Chem. Lett. 4 (2013), pp 1315-1321.



 Uncompress pes.tar.xyz

Files:  inv-pes-xyz-090129.pax  pes-gr-090210.pax  README  t0s.xyz  t0t.xyz  test_h2c2o1_st.f90 pes_h2c2o1s.f90  pes_h2c2o1t.f90

1. Untar both .pax files:
  tar xf inv-pes-xyz-090129.pax
  tar xf pes-gr-090210.pax

2. Create "mod" directory in home:
  mkdir $HOME/mod

3.  Assuming your system knows how to compile with lapack (otherwise modify Makefile):
  cd inv
  make realclean
  make libinv.a

4. cd ../pes-xyz
   make realclean
   make lib

5. The steps 3-4 produced three libraries: inv/libinv.a,  pes-xyz/libpes.a, pes-xyz/libpx.a  Only 
   libpes.a needs to be linked

6. The libraries can now be used, as shown in the example file.  The following steps describe its compilation and use

   Compile the file (it takes long time 10 min to hours), with command similar to: 
   ifort test_h2c2o1_st.f90 -L pes-xyz -I $HOME/mod -lpes -o test.x

7.  Run energies of points in t0s.xyz or t0t.xyz, doing (using t0s.xyz as example)
    ./test.x pes-gr-090210/h2c2o1s-avtz-rccpt-fit pes-gr-090210/h2c2o1t-avtz-rccpt-fit t0s.xyz