| Optimization of the explicit polarization (X-Pol) potential using a hybrid density functional. | |
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MedLine Citation:
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PMID: 22707915 Owner: NLM Status: Publisher |
Abstract/OtherAbstract:
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The explicit polarization (X-Pol) method is a self-consistent fragment-based electronic structure theory in which molecular orbitals are block-localized within fragments of a cluster, macromolecule, or condensed-phase system. To account for short-range exchange repulsion and long-range dispersion interactions, we have incorporated a pairwise, empirical potential, in the form of Lennard-Jones terms, into the X-Pol effective Hamiltonian. In the present study, the X-Pol potential is constructed using the B3LYP hybrid density functional with the 6-31G(d) basis set to treat interacting fragments, and the Lennard-Jones parameters have been optimized on a dataset consisting of 105 bimolecular complexes. It is shown that the X-Pol potential can be optimized to provide a good description of hydrogen bonding interactions; the root mean square deviation of the computed binding energies from full (i.e., nonfragmental) CCSD(T)/aug-cc-pVDZ results is 0.8 kcal/mol, and the calculated hydrogen bond distances have an average deviation of about 0.1 Å from those obtained by full B3LYP/aug-cc-pVDZ optimizations. |
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Authors:
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Jaebeom Han; Donald G Truhlar; Jiali Gao |
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Publication Detail:
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Type: JOURNAL ARTICLE |
Journal Detail:
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Title: Theoretical chemistry accounts Volume: 131 ISSN: 1432-2234 ISO Abbreviation: - Publication Date: 2012 Mar |
Date Detail:
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Created Date: 2012-6-18 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 9892366 Medline TA: Theor Chem Acc Country: - |
Other Details:
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Languages: ENG Pagination: 1161 Citation Subset: - |
Affiliation:
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Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, MN 55455-0431, USA. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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