NMR shielding tensors at DF-LMP2 level using GIAOs

An efficient method for calculating NMR shielding tensors at the local MP2 level has been implemented. Gauge including atomic orbitals (GIAOs) are used to eliminate the gauge origin dependence. Density fitting is employed to factorize the relevant electron repulsion integrals and their derivatives w.r. to the magnetic field. So far, the method has been already applied to systems with more than 2500 contracted basis functions and 300 correlated electrons. Relevant publications are S. Loibl, F. R. Manby, and M. Schütz, Density fitted, local Hartree-Fock treatment of NMR chemical shifts using London atomic orbitals, Mol. Phys., 108, 477 (2010), and S. Loibl and M. Schütz, NMR shielding tensors for density fitted local second-order Møller-Plesset perturbation theory using gauge including atomic orbitals, J. Chem. Phys., 137, 084107 (2012).

molpro@molpro.net 2019-03-25