### 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 H_{3} system.

Original language | English |
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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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## Cite this

Ishida, T., & Schatz, G. C. (1999). A local interpolation scheme using no derivatives in quantum-chemical calculations.

*Chemical Physics Letters*,*314*(3-4), 369-375.