An single program multiple data strategy for calculation of anharmonic vibrations
Résumé
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. © 2006 Springer Science+Business Media, LLC.