Functionality

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.

ZORA-NMR
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.