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 |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Spectroscopy
- Atomic and Molecular Physics, and Optics
Cite this
A local interpolation scheme using no derivatives in quantum-chemical calculations. / Ishida, Toshimasa; Schatz, George C.
In: Chemical Physics Letters, Vol. 314, No. 3-4, 03.12.1999, p. 369-375.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - A local interpolation scheme using no derivatives in quantum-chemical calculations
AU - Ishida, Toshimasa
AU - Schatz, George C
PY - 1999/12/3
Y1 - 1999/12/3
N2 - 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.
AB - 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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UR - http://www.scopus.com/inward/citedby.url?scp=0001446780&partnerID=8YFLogxK
M3 - Article
AN - SCOPUS:0001446780
VL - 314
SP - 369
EP - 375
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 3-4
ER -