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Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen...
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Compressed intramolecular dispersion interactions.

Cameron J Mackie1, Jérôme F Gonthier1, Martin Head-Gordon1

  • 1Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, USA and Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA.

The Journal of Chemical Physics
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Summary
This summary is machine-generated.

Localized virtual orbitals can be compressed to efficiently capture intramolecular long-range dispersion interactions. Just three localized virtual orbitals per occupied orbital are sufficient for accurate modeling of these crucial interactions.

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Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Theoretical chemistry

Background:

  • Long-range dispersion interactions are crucial in molecular systems.
  • Accurate modeling of these interactions is computationally demanding.
  • Previous studies focused on intermolecular dispersion.

Purpose of the Study:

  • To explore the compression of localized virtual orbitals.
  • To analyze intramolecular long-range dispersion interactions.
  • To determine the minimum number of orbitals needed for accurate modeling.

Main Methods:

  • Singular value decomposition (SVD) of coupled cluster doubles amplitudes.
  • Analysis of dispersion-specific virtual orbitals in various long-chain systems.
  • Decomposition of key amplitudes to identify localized orbitals.

Main Results:

  • Three important geminals account for most long-range dispersion interactions intramolecularly.
  • Localized virtual orbitals naturally emerge from the decomposition.
  • As few as three localized virtual orbitals per occupied orbital capture all pairwise interactions.

Conclusions:

  • Orbital compression is feasible for modeling dispersion interactions.
  • A reduced set of localized virtual orbitals can accurately represent dispersion.
  • This approach offers a more efficient way to study molecular interactions.