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• W2010123489 abstract "In this work a new method to calculate anharmonic vibrational ground and excited state energies is proposed. The method relies on the auto-adjusting perturbation theory (APT) which has been successfully used to diagonalize square matrices. We use as zeroth order correction the self-consistent vibrational energies, and with the APT approach we calculate the vibrational anharmonic correlation correction to any desired order. In this paper we present the methodology and apply it to a model system and formaldehyde. Vibrational APT approach shows a robust convergent behavior even for the states where the standard (Rayleigh-Schrödinger) vibrational Møller-Plesset perturbation theory is clearly divergent." @default.
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• W2010123489 date "2009-03-05" @default.
• W2010123489 modified "2023-09-29" @default.
• W2010123489 title "The vibrational auto-adjusting perturbation theory" @default.
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• W2010123489 doi "https://doi.org/10.1007/s00214-009-0535-y" @default.
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