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