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Quantum Monte Carlo approach to electronically excited molecules (1986)

Grimes, R. M. ; Hammond, B. L. ; Reynolds, P. J. ; [et al.]

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 85 (1986), S. 4749-4750

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Details

ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: Quantum Monte Carlo (QMC) is used to compute the electronic energies of H2(B 1Σ+u) and H2(E 1Σ+g). The E state calculation represents the first application of QMC to a molecular excited state with the same symmetry as a lower state. In this QMC approach a trial function specifies the nodes of the QMC distribution. The role of these nodes in excited state calculations is discussed. QMC energies that contain over 95% of the correlation energy are computed using MCSCF wave functions as trial functions.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.451754

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