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Title: Approximating coupled cluster level vibrational frequencies with composite methods
Authors: Fan, Y.
Ho, J.
Bettens, R.P.A. 
Issue Date: 2-Mar-2006
Citation: Fan, Y., Ho, J., Bettens, R.P.A. (2006-03-02). Approximating coupled cluster level vibrational frequencies with composite methods. Journal of Physical Chemistry A 110 (8) : 2796-2800. ScholarBank@NUS Repository.
Abstract: An extensive study of the harmonic frequencies of a large set of small polyatomic closed-shell molecules computed at both single level ab initio and composite approximations is presented here. Using various combinations of basis sets, composite methods are capable of predicting single level ab initio CCSD(T) harmonic frequencies to within 5 cm-1 on average, which suggests a computationally affordable means of obtaining highly accurate vibrational frequencies compared to the CCSD(T) level. A general approach for calculating the composite level equilibrium geometries and harmonic frequencies for polyatomic systems that uses the Collin's method of interpolating potential energy surfaces is also described here. This approach is further tested on tetrafluoromethane, and an estimation of the potential CPU time savings that may be obtained is also presented. It is envisaged that the findings here will enable theoretical studies of fundamental frequencies and energetics of, significantly larger molecular systems. © 2006 American Chemical Society.
Source Title: Journal of Physical Chemistry A
ISSN: 10895639
DOI: 10.1021/jp0562330
Appears in Collections:Staff Publications

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