P_Anhar

An single program multiple data strategy for calculation of anharmonic vibrations. This paper presents a general perturbational and variational scheme to calculate solutions of the spectral problem for the vibrational molecular Hamiltonian. A parallel strategy in the ongoing development of our software P_Anhar is presented, in order to calculate the vibrational spectrum of medium sized molecules. The efficiency of this approach is checked on ethylene oxide.

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References in zbMATH (referenced in 1 article )

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  1. Begue, Didier; Gohaud, Neil; Brown, Ross; Pouchan, Claude: An single program multiple data strategy for calculation of anharmonic vibrations (2006)