The charge response kernel with modified electrostatic potential charge model

Akihiro Morita; Shigeki Kato

doi:10.1021/jp014114o

The charge response kernel with modified electrostatic potential charge model

Akihiro Morita, Shigeki Kato

Research output: Contribution to journal › Article › peer-review

49 Citations (Scopus)

Abstract

The charge response kernel (CRK), ∂Q_a/∂V_b, was reformulated using a modified definition of the partial charge Q_a. The modifications could effectively prevent numerical instability of the partial charges based on the electrostatic potential, and thus eliminate spurious components of CRK due to the fitting problem. The modified CRK was directly derived via the coupled-perturbed Hartree-Fock equations. The performance of this modified CRK model was examined by applying it to some test molecules including ethanol, DMSO, chloroform, and trimethylamine.

Original language	English
Pages (from-to)	3909-3916
Number of pages	8
Journal	Journal of Physical Chemistry A
Volume	106
Issue number	15
DOIs	https://doi.org/10.1021/jp014114o
Publication status	Published - 2002 Apr 18
Externally published	Yes

ASJC Scopus subject areas

Physical and Theoretical Chemistry

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10.1021/jp014114o

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AB - The charge response kernel (CRK), ∂Qa/∂Vb, was reformulated using a modified definition of the partial charge Qa. The modifications could effectively prevent numerical instability of the partial charges based on the electrostatic potential, and thus eliminate spurious components of CRK due to the fitting problem. The modified CRK was directly derived via the coupled-perturbed Hartree-Fock equations. The performance of this modified CRK model was examined by applying it to some test molecules including ethanol, DMSO, chloroform, and trimethylamine.

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The charge response kernel with modified electrostatic potential charge model

Abstract

ASJC Scopus subject areas

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