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Multireference perturbation theory with optimized partitioning. II. Applications to molecular systems
Henryk A Witek1, Haruyuki Nakano, Kimihiko Hirao
1Department of Applied Chemistry, School of Engineering, The University of Tokyo, Tokyo 113-8656, Japan. cedziu@qcl.t.u-tokyo.ac.jp
Journal of Computational Chemistry
|July 18, 2003
Summary
A new computational method, optimized multireference perturbation theory (MROPT(2)), accurately calculates molecular properties. Its performance is comparable to established methods like multireference configuration interaction (MRCI).
Area of Science:
- Quantum Chemistry
- Computational Molecular Science
Background:
- Accurate calculation of molecular properties is crucial for understanding chemical phenomena.
- Existing multireference perturbation theories have limitations in certain applications.
Purpose of the Study:
- To introduce and evaluate a novel second-order multireference perturbation theory with optimized partitioning (MROPT(2)).
- To assess the accuracy of MROPT(2) for calculating excitation energies, spectroscopic parameters, and potential energy curves.
Main Methods:
- Application of MROPT(2) to ethylene, butadiene, benzene, N2, and O2.
- Comparison of MROPT(2) results with traditional second- and third-order multireference perturbation theories.
- Comparison with results from multireference configuration interaction (MRCI) calculations.
Main Results:
- MROPT(2) results closely match those obtained by MRCI with renormalized Davidson correction.
- The accuracy of MROPT(2) is comparable to second-order Møller-Plesset perturbation theory.
- The method demonstrates good performance across various molecular properties and systems.
Conclusions:
- MROPT(2) offers a reliable and accurate approach for molecular property calculations.
- The optimized partitioning scheme enhances the performance of multireference perturbation theory.
- This method provides a valuable alternative for quantum chemistry computations.