RKHS-PESs of OCS+
pes_ocs_9s.dat contains all molecular geometries and the corresponding MRCI+Q energies used for RKHS-PES construction.
The off-grid validation dataset is provided in pes_ocs_9s_off.dat.
Compile the RKHS-PES using:
gfortran RKHS.f90 ocs.f90 pes_ocs.f90
pes_ocs.kernel is the RKHS representation of the ground-state PES.