Projektnummer

0056287

Zusammenfassung

The combination of linear- and sublinear-scaling quantum-chemical (QM) methods and simple force-field (MM) approaches within QM/MM schemes allows for the first time to systematically converge molecular properties with the size of the QM-sphere and in this way to gain reliable insights into complex biomolecular systems. While the developments of the first funding-phase show a clearly faster convergence with the QM-sphere for QM/MM than for pure QM, nevertheless large QM-fragements with typically 300 to 1000 atoms are necessary for reliable results. In order to speed-up the QM part, whi...