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Morphing ab initio potentials: A systematic study of Ne–HF

Meuwly, M.; Hutson, J.M.

Morphing ab initio potentials: A systematic study of Ne–HF Thumbnail


M. Meuwly


A procedure for “morphing” an ab initiopotential energy surface to obtain agreement with experimental data is presented. The method involves scaling functions for both the energy and the intermolecular distance. In the present work, the scaling functions are parametrized and determined by least-squares fitting to the experimental data. The method is tested on the system Ne–HF, for which high-resolution infrared spectra are available. It is shown to work well even with relatively low-level ab initio calculations. Several basis sets are investigated at the CCSD(T) correlation level, including various aug-cc-pVnZbasis sets and the specially-tailored Ne–HF basis set of ONeil et al. All give good results after morphing, but the changes needed to match experiment are much smaller for the ONeil basis set. The use of MP2 calculations is also investigated: again, the MP2 potential is quite satisfactory after morphing, but requires much more modification than the CCSD(T) potential.


Meuwly, M., & Hutson, J. (1999). Morphing ab initio potentials: A systematic study of Ne–HF. The Journal of Chemical Physics, 110(17), 8338-8347.

Journal Article Type Article
Acceptance Date Feb 6, 1999
Publication Date May 1, 1999
Deposit Date Aug 19, 2015
Publicly Available Date Aug 19, 2015
Journal Journal of Chemical Physics
Print ISSN 0021-9606
Electronic ISSN 1089-7690
Publisher American Institute of Physics
Peer Reviewed Peer Reviewed
Volume 110
Issue 17
Pages 8338-8347


Published Journal Article (540 Kb)

Copyright Statement
© 1999 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in The Journal of Chemical Physics 110, 8338 (1999) and may be found at

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