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- W2068852065 abstract "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." @default.
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- W2068852065 date "1986-10-15" @default.
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- W2068852065 title "Quantum Monte Carlo approach to electronically excited molecules" @default.
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- W2068852065 doi "https://doi.org/10.1063/1.451754" @default.
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