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Approximating coupled cluster level vibrational frequencies with composite methods.

Yanping Fan¹, Junming Ho, Ryan P A Bettens

¹Department of Chemistry, National University of Singapore, 3 Science Drive 3, Singapore 117543.

The Journal of Physical Chemistry. A

|February 24, 2006

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Composite methods accurately predict molecular harmonic frequencies, offering a computationally affordable alternative to single-level ab initio calculations for vibrational frequency analysis.

Area of Science:

Computational chemistry
Molecular spectroscopy
Quantum chemistry

Background:

Accurate prediction of molecular vibrational frequencies is crucial for understanding molecular structure and dynamics.
Single-level ab initio methods, such as coupled cluster with singles and doubles and perturbative triples (CCSD(T)), provide high accuracy but are computationally expensive.
Developing cost-effective methods for accurate harmonic frequency prediction is essential for studying larger molecular systems.

Purpose of the Study:

To evaluate the accuracy of composite approximations in predicting harmonic frequencies for small polyatomic molecules.
To introduce a general approach for calculating equilibrium geometries and harmonic frequencies using potential energy surface interpolation.
To assess the computational efficiency of the proposed composite methods.

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Main Methods:

Extensive computation of harmonic frequencies for a large set of small polyatomic closed-shell molecules.
Comparison of results from single-level ab initio calculations (CCSD(T)) with various composite approximations and basis sets.
Application of Collin's method for interpolating potential energy surfaces to calculate composite level geometries and frequencies.
Testing the general approach on tetrafluoromethane.

Main Results:

Composite methods, with appropriate basis sets, can predict CCSD(T) harmonic frequencies within 5 cm(-1) on average.
The proposed general approach provides a computationally affordable route to highly accurate vibrational frequencies.
Significant CPU time savings are estimated when using composite methods compared to CCSD(T).

Conclusions:

Composite approximations offer a practical and accurate alternative to high-level ab initio methods for vibrational frequency calculations.
The developed general approach facilitates theoretical studies of fundamental frequencies and energetics for larger molecular systems.
This work enables more accessible computational investigations in molecular spectroscopy and theoretical chemistry.