QUILD: QUantum-regions interconnected by local descriptions

• Published in: Journal of Computational Chemistry
• Main Authors: Swart, M., Bickelhaupt, F.M.
• Format: Article in Journal/Newspaper
• Language: English
• Published: 2008
• Subjects: /dk/atira/pure/sustainabledevelopmentgoals/affordable_and_clean_energy; name=SDG 7 - Affordable and Clean Energy; The Baker; Orca
• Online Access: https://research.vu.nl/en/publications/a2f35e0f-da36-4170-9592-b3bba993de80; https://doi.org/10.1002/jcc.20834

A new program for multilevel (QM/QM and/or QM/MM) approaches is presented that is able to combine different computational descriptions for different regions in a transparent and flexible manner. This program, designated QUILD (for QUantum-regions Interconnected by Local Descriptions), uses adapted delocalized coordinates (Int J Quantum Chem 2006, 106, 2536) for efficient geometry optimizations of equilibrium and transition-state structures, where both weak and strong coordinates may be present. The Amsterdam Density Functional (ADF) program is used for providing density functional theory and MM energies and gradients, while an interface to the ORCA program is available for including RHF, MP2, or semiempirical descriptions. The QUILD optimization setup reduces the number of geometry steps needed for the Baker test-set of 30 organic molecules by ∼30% and for a weakly-bound test-set of 18 molecules by ∼75% compared with the old-style optimizer in ADF, i.e., a speedup of roughly a factor four. We report two examples of using geometry optimizations with numerical gradients, for spin-orbit relativistic ZORA and for excited-state geometries. Finally, we show examples of its multilevel capabilities for a number of systems, including the multilevel boundary region of amino acid residues, an S