NQCD / NOAu111.jl

Analytic NO on Au(111) diabatic model Hamiltonian. See J. Chem. Phys. 130, 174716 (2009).

NOAu111

Here you can find an implementation of the NO on Au(111) model Hamiltonian presented by Roy, Shenvi and Tully in J. Chem. Phys. 130, 174716 (2009).

This implementation uses JuLIP to compute the interatomic potentials which requires the MolSim registry to be installed.

Reproducing figure 2 from J. Chem. Phys. 130, 174716 (2009)