Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 127, Issue 12, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.2774980
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Funding
- NIGMS NIH HHS [R01 GM079223, R01 GM079223-01, R01-GM079223] Funding Source: Medline
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A critical issue underlying the accuracy and applicability of the combined quantum mechanical/molecular mechanical (QM/MM) methods is how to describe the QM/MM boundary across covalent bonds. Inspired by the ab initio pseudopotential theory, here we introduce a novel design atom approach for a more fundamental and transparent treatment of this QM/MM covalent boundary problem. The main idea is to replace the boundary atom of the active part with a design atom, which has a different number of valence electrons but very similar atomic properties. By modifying the Troullier-Martins scheme, which has been widely employed to construct norm-conserving pseudopotentials for density functional calculations, we have successfully developed a design-carbon atom with five valence electrons. Tests on a series of molecules yield very good structural and energetic results and indicate its transferability in describing a variety of chemical bonds, including double and triple bonds. (C) 2007 American Institute of Physics.
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