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Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM.

Thom Vreven1, K Suzie Byun1, István Komáromi1

  • 1Gaussian, Inc., 340 Quinnipiac Street, Building 40, Wallingford, Connecticut 06492, and Cherry Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322.

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This study enhances the ONIOM(QM:MM) method with electronic embedding for greater stability and investigates its practical applications. It addresses potential discontinuities in potential surfaces during bond breaking and forming in ONIOM calculations.

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Area of Science:

  • Computational Chemistry
  • Quantum Mechanics/Molecular Mechanics (QM/MM)

Background:

  • The ONIOM(QM:MM) method combines quantum mechanics (QM) and molecular mechanics (MM) for large system calculations.
  • Standard ONIOM includes electrostatic interactions at a classical level.
  • Link atom corrections are implicit in ONIOM but not in standard QM/MM.

Purpose of the Study:

  • To present extensions to the ONIOM(QM:MM) scheme, specifically electronic embedding.
  • To compare the stability of ONIOM with electronic embedding against QM/MM with electronic embedding.
  • To demonstrate practical aspects and potential limitations of ONIOM(QM:MM) calculations.

Main Methods:

  • Implementation and testing of ONIOM with electronic embedding.
  • Comparative analysis of ONIOM and QM/MM methods with electronic embedding.
  • Investigation of potential surface behavior during bond-breaking/forming events in ONIOM.

Main Results:

  • ONIOM with electronic embedding demonstrates enhanced stability compared to QM/MM with electronic embedding.
  • The link atom correction in ONIOM is analyzed.
  • Discontinuities in the potential surface are observed in ONIOM(QM:MM) when bond breaking/forming occurs near the MM region.

Conclusions:

  • Electronic embedding offers a more stable approach for ONIOM(QM:MM) calculations.
  • Care must be taken regarding potential surface discontinuities in ONIOM when simulating reactions near the QM/MM boundary.