Phys. Chem. Chem. Phys. 17, 21583 (2015): Supplementary download of He-CH(X) PES Fortran Routine

This is Fortran routine for He-CH(X) RCCSD(T)/aug-cc-pvqz+BF PES published by: S. Marinakis, I. L. Dean, J. Klos and F. Lique Phys. Chem. Chem. Phys. 17, 21583 (2015) Files: (1) hechx_lique_klos.f : He-CH(X) PES routine in Jacobi (R,theta) coordinates (with respect to c.o.m of CH) for CH(r=re) equilibrium distance Input: R in bohr (a0) Theta in degrees Output: Energy in cm-1, Asymptote for R=infinity has E=0 for He---CH(r=re) limit. Theta=0 degrees corresponds to He---C-H collinear arrangement. (2) HeCHX.grid : Example of the output. Columns in this file are: R/a0, Theta/deg, Vsum, Vdif, A", A' (all in cm-1) (3) compile: example of compilation with Intel Fortran compiler. Caution: gfortran compiler has not been tested