Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 146, Issue 24, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4986975
Keywords
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Funding
- U.S. Department of Energy (DOE), Office of Science [DE-SC0008624, DE-SC0010530]
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
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earlierwork [A. Y. Sokolov and G. K.-L. Chan, J. Chem. Phys. 144, 064102 (2016)], we introduced a time-dependent formulation of the second-order N-electron valence perturbation theory (t-NEVPT2) which (i) had a lower computational scaling than the usual internally contracted perturbation formulation and (ii) yielded the fully uncontracted NEVPT2 energy. Here, we present a combination of t-NEVPT2 with a matrix product state (MPS) reference wavefunction (t-MPS-NEVPT2) that allows us to compute uncontracted dynamic correlation energies for large active spaces and basis sets, using the time-dependent density matrix renormalization group algorithm. In addition, we report a lowscaling MPS-based implementation of strongly contracted NEVPT2 (sc-MPS-NEVPT2) that avoids computation of the four-particle reduced density matrix. We use these new methods to compute the dissociation energy of the chromium dimer and to study the low-lying excited states in all-trans polyenes (C4H6 to C24H26), incorporating dynamic correlation for reference wavefunctions with up to 24 active electrons and orbitals. Published by AIP Publishing.
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