Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 144, Issue 6, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4941606
Keywords
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Funding
- U.S. Department of Energy, Office of Science [DE-SC0008624, DE-SC0010530]
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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 time-dependent n-electron valence second-order perturbation theory (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. (C) 2016 AIP Publishing LLC.
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