We present a highly efficient TURBOMOLE implementation for density functional calculations of chemical shielding constants. It employs the multipole-accelerated resolution of the identity for the calculation of the Coulomb part, which complements the usage of low order scaling routines for the evaluation of the exchange-correlation part.
Relativistic NMR Shielding Tensors and Chemical Shifts
An efficient TURBOMOLE implementation of scalar-relativistic
NMR shielding tensors based
on (one-electron) spin-free exact two-component
theory allows for routine
calculations of large molecules with heavy
Using TURBOMOLE a mechanism explaining the photobasicity of 5-methoxyquinoline is proposed on the basis of nonadiabatic molecular dynamics simulations using TDDFT and fewest switches surface hopping and analysis of existing ultrafast spectroscopy experiments.