QUILD: QUantum‐regions interconnected by local descriptions
Abstract 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...
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crwiley:10.1002/jcc.20834 2024-09-15T18:28:58+00:00 QUILD: QUantum‐regions interconnected by local descriptions Swart, Marcel Bickelhaupt, F. Matthias 2007 http://dx.doi.org/10.1002/jcc.20834 https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fjcc.20834 https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.20834 en eng Wiley http://onlinelibrary.wiley.com/termsAndConditions#vor Journal of Computational Chemistry volume 29, issue 5, page 724-734 ISSN 0192-8651 1096-987X journal-article 2007 crwiley https://doi.org/10.1002/jcc.20834 2024-08-27T04:26:06Z Abstract 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 N 2 reaction in the gas‐phase and in solvent, and a DNA duplex. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2008 Article in Journal/Newspaper Orca Wiley Online Library Journal of Computational Chemistry 29 5 724 734 |
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Abstract 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 N 2 reaction in the gas‐phase and in solvent, and a DNA duplex. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2008 |
format |
Article in Journal/Newspaper |
author |
Swart, Marcel Bickelhaupt, F. Matthias |
spellingShingle |
Swart, Marcel Bickelhaupt, F. Matthias QUILD: QUantum‐regions interconnected by local descriptions |
author_facet |
Swart, Marcel Bickelhaupt, F. Matthias |
author_sort |
Swart, Marcel |
title |
QUILD: QUantum‐regions interconnected by local descriptions |
title_short |
QUILD: QUantum‐regions interconnected by local descriptions |
title_full |
QUILD: QUantum‐regions interconnected by local descriptions |
title_fullStr |
QUILD: QUantum‐regions interconnected by local descriptions |
title_full_unstemmed |
QUILD: QUantum‐regions interconnected by local descriptions |
title_sort |
quild: quantum‐regions interconnected by local descriptions |
publisher |
Wiley |
publishDate |
2007 |
url |
http://dx.doi.org/10.1002/jcc.20834 https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fjcc.20834 https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.20834 |
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Orca |
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Orca |
op_source |
Journal of Computational Chemistry volume 29, issue 5, page 724-734 ISSN 0192-8651 1096-987X |
op_rights |
http://onlinelibrary.wiley.com/termsAndConditions#vor |
op_doi |
https://doi.org/10.1002/jcc.20834 |
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Journal of Computational Chemistry |
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29 |
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5 |
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724 |
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734 |
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1810470384320905216 |