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• W2208958082 abstract "We discuss the time-dependent formulation of perturbation theory in the context of the interacting zeroth-order Hamiltonians that appear in multi-reference situations. As an example, we present a time-dependent formulation and implementation of second-order n-electron valence perturbation theory. The resulting t-NEVPT2 method yields the fully uncontracted n-electron valence perturbation wavefunction and energy, but has a lower computational scaling than the usual contracted variants, and also avoids the construction of high-order density matrices and the diagonalization of metrics. We present results of t-NEVPT2 for the water, nitrogen, carbon, and chromium molecules, and outline directions for the future." @default.
• W2208958082 created "2016-06-24" @default.
• W2208958082 creator A5065587671 @default.
• W2208958082 creator A5082397890 @default.
• W2208958082 date "2016-02-10" @default.
• W2208958082 modified "2023-10-02" @default.
• W2208958082 title "A time-dependent formulation of multi-reference perturbation theory" @default.
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• W2208958082 doi "https://doi.org/10.1063/1.4941606" @default.
• W2208958082 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26874477" @default.
• W2208958082 hasPublicationYear "2016" @default.
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