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

Toshimasa Ishida; George C Schatz

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

Toshimasa Ishida, George C Schatz

Northwestern University

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

63 Citations (Scopus)

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 language	English
Pages (from-to)	369-375
Number of pages	7
Journal	Chemical Physics Letters
Volume	314
Issue number	3-4
Publication status	Published - Dec 3 1999

ASJC Scopus subject areas

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

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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.",

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