ORDER-BY-ORDER INTERMEDIATE HAMILTONIAN EXPANSIONS - APPLICATIONS TO AB-INITIO MOLECULAR CALCULATIONSстатья
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Дата последнего поиска статьи во внешних источниках: 27 мая 2015 г.
Аннотация:A simple third-order intermediate Hamiltonian method based on the level shift technique is presented and applied to ab initio calculations on low-lying electronic states of CH+ CH2+ and CH2. The method is shown to provide a good approximation to full CI for both total energies and excitation energies. Numerous intruder states did not give rise to any instability problems. Series resummation using modified operator [2/1] Pade approximants and deviations of solutions by the present method from the strict size consistency are discussed.