Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 119, Issue 3, Pages 1213-1224Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp507983u
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Funding
- National Institutes of Health [GM46736]
- National Science Foundation [CHE09-57162]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [0957162] Funding Source: National Science Foundation
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A projected hybrid orbital (PHO) method was described to model the covalent boundary in a hybrid quantum mechanical and molecular mechanical (QM/MM) system. The PRO approach can be used in ab initio wave function theory land in density functional theory with any basis set without introducing system-dependent parameters. In this method, a secondary basis set on the boundary atom is introduced to formulate a set of hybrid atomic orbtials. The primary basis set on the boundary atom used for the QM subsystem is projected onto the secondary basis to yield a representation that provides a good approximation to the electron-withdrawing power of the primary basis set to balance electronic interactions between QM and MM subsystems. The PRO method has been tested on a range of molecules and properties. Comparison with results obtained from QM calculations on the entire system shows that the present PHO method is a robust and balanced QM/MM scheme that preserves the structural and electronic properties of the QM region.
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