The QM/MM (Quantum Mechanics / Molecular Mechanics) functionality is available to treat large systems by handling a 'core' part by the first-principles and accurate QM approach, while the remainder is treated by a force-field based approximation (MM). QMMM cannot yet be used in combination with a Frequencies run. In a Linear Transit run with QMMM, only the QM atoms may define the LT parameters of the path to scan.
NMR chemical shifts and the advanced ZORA relativistic methodology can now be combined. ZORA-NMR may give a marked improvement over the traditional Pauli relativistic NMR results.
BAND has acquired a new Fragments feature to analyze results, in particular Density-of-States data, in terms of fragment orbitals rather than elementary basis functions.