The charge response kernel with modified electrostatic potential charge model

Akihiro Morita, Shigeki Kato

Research output: Contribution to journalArticlepeer-review

44 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)3909-3916
Number of pages8
JournalJournal of Physical Chemistry A
Volume106
Issue number15
DOIs
Publication statusPublished - 2002 Apr 18
Externally publishedYes

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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