Eigenspectra calculations using Cartesian coordinates and a rotational symmetry adapted Lanczos method

An efficient method for performing molecular quantum dynamics calculations using the (3f-3) cartesian components of the (f-1) Jacobi vectors is presented. The approach combines the phase space optimized discrete variable representation method, which mitigates the effect of the larger dimensionality, together with a version of the symmetry adapted Lanczos method. The results for a three-dimensional calculation of the bound rovibrational levels of the neon dimer are presented.