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Multipole Moments in the Effective Fragment Potential Method.

Colleen Bertoni1, Lyudmila V Slipchenko2, Alston J Misquitta3

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Summary
This summary is machine-generated.

The study compares multipole moment generation methods for the Effective Fragment Potential (EFP) method. The Basis Space-Iterated Stockholder Atom (BS-ISA) and Distributed Multipole Analysis (DMA) methods show comparable accuracy, with DMA sometimes introducing errors.

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Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Molecular modeling

Background:

  • The Effective Fragment Potential (EFP) method uses multipole moments for Coulomb potential representation.
  • Distributed Multipole Analysis (DMA) is a common method for generating these moments.
  • A new method, Basis Space-Iterated Stockholder Atom (BS-ISA), has been developed for multipole moment generation.

Purpose of the Study:

  • To assess the accuracy of EFP interaction energies using multipole moments from BS-ISA and DMA methods.
  • To compare the performance of different DMA implementations and basis sets.
  • To evaluate the impact of the EFP charge transfer term on accuracy.

Main Methods:

  • Generation of multipole moments using BS-ISA and various DMA (analytic, numeric) approaches.
  • Calculation of EFP interaction energies for the S22 dataset.
  • Comparison with coupled cluster singles, doubles, and triples with a complete basis set (CCSD(T)/CBS) reference.
  • Analysis using symmetry-adapted perturbation theory (SAPT).

Main Results:

  • Both BS-ISA and DMA methods yield reasonable EFP interaction energies.
  • Certain DMA implementations can lead to significant errors.
  • EFP with BS-ISA multipoles has a mean unsigned error (MUE) of 0.78 kcal/mol.
  • EFP with analytic DMA multipoles (small basis set) has an MUE of 0.72 kcal/mol.
  • The inclusion of the EFP charge transfer term improves accuracy.
  • Errors may stem from insufficient short-range electrostatics (charge penetration).

Conclusions:

  • BS-ISA and DMA are viable methods for generating multipole moments in EFP calculations.
  • Careful selection of DMA implementation and basis set is crucial.
  • The EFP charge transfer term enhances the method's accuracy.
  • Charge penetration effects are a significant source of error in EFP.