A time-dependent discrete variable representation for (multiconfiguration) Hartree methods

A time-dependent discrete variable representation for evaluation of potential energy matrix elements in Hartree and multiconfiguration Hartree approaches is presented. In contrast to other time-dependent discrete variable representations, the scheme presented treats separable parts of the potential exactly and not by quadrature. Thus, accurate results can be obtained even for very small sizes of the time-dependent grid. Time-dependent Hartree and multiconfiguration Hartree calculations for the photodissociation of NOCl after S0→S1-excitation demonstrate the accuracy of this discrete variable representation.