Potential energy surfaces for formaldehyde using ab initio energies and gradients
Requirements
(1) LAPACK library
Calculating the kernel coefficients using the training energies and gradients
A program file (training.f90) is given and it can be compiled as
gfortran training.f90 -llapack
Run as ./a.out and provide training.dat file with training geometries, energies and gradients. It will write the coefficients in coeff.dat file.
Calculating the energies and gradinets using the coefficients
A program file (training.f90) is given and it can be compiled as
gfortran rkhs_pes.f90
Run as ./a.out and provide the geometry of CH2O for which the energy and gradiets to be computed in inp.xyz file. Keep the coeff.dat file in the same directory.