Intermediate electrostatic field for the generalized elongation method

Kai Liu, Jacek Korchowiec, Yuriko Aoki

    Research output: Contribution to journalArticle

    1 Citation (Scopus)

    Abstract

    An intermediate electrostatic field is introduced to improve the accuracy of fragment-based quantum-chemical computational methods by including long-range polarizations of biomolecules. The point charge distribution of the intermediate field is generated by a charge sensitivity analysis that is parameterized for five different population analyses, namely, atoms-in-molecules, Hirshfeld, Mulliken, natural orbital, and Voronoi population analysis. Two model systems are chosen to demonstrate the performance of the generalized elongation method (ELG) combined with the intermediate electrostatic field. The calculations are performed for the STO-3G, 6-31G, and 6-31G(d) basis sets and compared with reference Hartree-Fock calculations. It is shown that the error in the total energy is reduced by one order of magnitude, independently of the population analyses used. This demonstrates the importance of long-range polarization in electronic-structure calculations by fragmentation techniques.

    Original languageEnglish
    Pages (from-to)1551-1556
    Number of pages6
    JournalChemPhysChem
    Volume16
    Issue number7
    DOIs
    Publication statusPublished - May 18 2015

    Fingerprint

    elongation
    Elongation
    Electric fields
    electric fields
    Polarization
    Charge distribution
    Biomolecules
    sensitivity analysis
    polarization
    Computational methods
    charge distribution
    Sensitivity analysis
    Electronic structure
    fragmentation
    fragments
    electronic structure
    orbitals
    Atoms
    Molecules
    atoms

    All Science Journal Classification (ASJC) codes

    • Atomic and Molecular Physics, and Optics
    • Physical and Theoretical Chemistry

    Cite this

    Intermediate electrostatic field for the generalized elongation method. / Liu, Kai; Korchowiec, Jacek; Aoki, Yuriko.

    In: ChemPhysChem, Vol. 16, No. 7, 18.05.2015, p. 1551-1556.

    Research output: Contribution to journalArticle

    Liu, Kai ; Korchowiec, Jacek ; Aoki, Yuriko. / Intermediate electrostatic field for the generalized elongation method. In: ChemPhysChem. 2015 ; Vol. 16, No. 7. pp. 1551-1556.
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