A local interpolation scheme using no derivatives in quantum-chemical calculations

Toshimasa Ishida, George C Schatz

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Abstract

A scheme using interpolant moving least squares (IMLS) combined with Shepard interpolation is proposed to describe potential energy surfaces (PES). This scheme does not require any derivatives in quantum-chemical calculations to construct a PES, in contrast to previously developed schemes based on Shepard interpolation alone. In addition, the scheme retains the advantages of local interpolation schemes. Application is made to an analytical surface for the H3 system.

Original languageEnglish
Pages (from-to)369-375
Number of pages7
JournalChemical Physics Letters
Volume314
Issue number3-4
Publication statusPublished - Dec 3 1999

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ASJC Scopus subject areas

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

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