The second-order connected moments expansion (CMX( 2)) approach to calculation of the correlation energy is tested numerically on several closed-shell di-and tri-atomic molecules. Benchmark computations performed within 6-31G\*\* basis set reveal that CMX( 2) usually recovers more than SO?+ of the M
The connected moments expansion for the zero-point energy of coupled anharmonic oscillators
โ Scribed by J. Cioslowski
- Publisher
- Elsevier Science
- Year
- 1987
- Tongue
- English
- Weight
- 254 KB
- Volume
- 136
- Category
- Article
- ISSN
- 0009-2614
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โฆ Synopsis
The connected moment expansion ( CMX) technique is used to calculate the zero-point energy of an arbitrary system of coupled anharmonic oscillators. When the anharmonic term has the form of a polynomial with respect to the normal coordinates, it is possible to calculate the zero-point energy in a completely automated way. A numerical example is presented, demonstrating the power of the new method.
๐ SIMILAR VOLUMES
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We introduce a generalization of Wick-ordering which maps the anharmonic oscillator (AO) Hamiltonian for mass m and coupling h exactly into a "Wick-ordered" Hamiltonian with an effective mass M which is a simple analytic function of h and m. The effective coupling rl = X/M3 is bounded. We transform