Projected hybrid orbitals: A general QM/MM Method

Yingjie Wang, Jiali Gao

Research output: Contribution to journalArticlepeer-review

11 Scopus citations

Abstract

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 PHO approach can be used in ab initio wave function theory and 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 PHO 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.

Original languageEnglish (US)
Pages (from-to)1213-1224
Number of pages12
JournalJournal of Physical Chemistry B
Volume119
Issue number3
DOIs
StatePublished - Jan 22 2015

Bibliographical note

Publisher Copyright:
© 2014 American Chemical Society.

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