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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Many-Body Basis Set Superposition Effect.

John F Ouyang1, Ryan P A Bettens1

  • 1Department of Chemistry, National University of Singapore , 3 Science Drive 3, Singapore 117543.

Journal of Chemical Theory and Computation
|November 18, 2015
PubMed
Summary
This summary is machine-generated.

Basis set superposition effect (BSSE) in molecular cluster calculations can be mitigated. This study introduces a many-ghost many-body expansion (MGMBE) showing BSSE cancels in total energy many-body expansions, simplifying binding energy calculations.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Basis set superposition effect (BSSE) is a significant error source in electronic structure calculations of molecular clusters.
  • Accurately determining binding and total energies of molecular clusters is crucial for understanding intermolecular interactions.

Purpose of the Study:

  • To investigate the major sources of error in calculating molecular cluster binding and total energies.
  • To analyze the impact of BSSE on many-body expansions (MBE) of cluster energies.
  • To introduce and evaluate a novel many-ghost many-body expansion (MGMBE) approach.

Main Methods:

  • Decomposition of cluster energies using a many-body expansion (MBE).
  • Introduction and application of a many-ghost many-body expansion (MGMBE).
  • Analysis of BSSE contributions at different orders of the MBE.

Main Results:

  • BSSE effects cancel exactly up to the truncation order in the MBE for the total energy of molecular clusters.
  • For binding energy, BSSE corrections are primarily associated with one-body monomer energies.
  • High-order many-body effects in total energy are largely due to BSSE from one-body monomer energies.
  • Complete basis set limit values for three- and four-body interactions closely match MP2/aug-cc-pVDZ results for embedded subclusters.

Conclusions:

  • The MGMBE approach effectively addresses BSSE in molecular cluster energy calculations.
  • The cancellation of BSSE in total energy MBE simplifies theoretical analyses.
  • BSSE associated with one-body monomer energies is the dominant factor in high-order many-body effects.