Corrected small basis set Hartree-Fock method for large systems.

Rebecca Sure, Stefan Grimme

July 2013 J Comput Chem

Synopsis of Social media discussions

The discussions revolve around the relevance of computational methods for non-covalent interactions in drug discovery, with posts questioning and referencing the standard approaches used. The tone is neutral and inquisitive, highlighting curiosity about how new methods like the corrected small basis set Hartree-Fock could improve current practices without implying a transformative impact yet.

A
Agreement
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The posts do not explicitly express strong support or disagreement with the publication's findings.

I
Interest
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There is some curiosity about methods used for non-covalent interactions, indicating moderate interest.

E
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The discussions are brief and primarily pose questions rather than in-depth analysis, reflecting moderate engagement.

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Impact
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The comments suggest the publication may influence some approaches in drug discovery, but overall, the impact appears limited at this stage.

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2 Posts

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430

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33,080

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7

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  • LEX
    @shalindachaos99 (Twitter)

    RT @QCWare: What's your go-to method for describing non-covalent interactions in drug discovery?
    view full post

    October 7, 2024

    1

  • QC Ware
    @QCWare (Twitter)

    What's your go-to method for describing non-covalent interactions in drug discovery?
    view full post

    October 7, 2024

    4

    1

Abstract Synopsis

  • The HartreeFock3c (HF3c) method is a computational approach that uses a small basis set to efficiently model large molecular systems, focusing on structures, vibrational frequencies, and noncovalent interactions.
  • It enhances standard Hartree-Fock calculations with three correction schemes—D3 for dispersion, gCP for basis set superposition error, and short-range basis set incompleteness correction—using a total of nine empirical parameters to improve accuracy.
  • The method has been tested on various molecules and complexes, showing it can produce results comparable to larger-basis DFT calculations but at a much lower computational cost, making it useful for studying big biological and supramolecular systems.