Correction to 'SHARC - Ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings' [J. Chem. Theory Comput 2011, 7,1253-1258]

摘要

In a recent paper, we lined out a novel ab initio molecular dynamics (MD) method termed SHARC, which is able to treat arbitrary couplings in molecular systems including all degrees of freedom. The basis is Tully's surface hopping scheme, as it is for several other methods, see e.g. refs 3—8. Laser-induced couplings were treated in the surface hopping formalism for the first time by Thachuk et al. and later on by Jones et al. as well as Mitric et al.