Intermolecular Interactions in Molecular Organic Crystals
Using TURBOMOLE, the performance of two dispersion-corrected functionals, PBE-D3 and B97-D, is assessed for molecular organic crystals of the X23 benchmark set. The accuracy of the calculated lattice energies demonstrates the ability of current DFT methods to assist in the quest for possible polymorphs and enantioselective crystallization processes.
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.