Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 152, Issue 9, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.5142481
Keywords
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Funding
- U.S. Department of Energy [DE-SC0016004]
- Camille Dreyfus TeacherScholar Award
- U.S. Department of Energy (DOE) [DE-SC0016004] Funding Source: U.S. Department of Energy (DOE)
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Multireference computations of large-scale chemical systems are typically limited by the computational cost of quantum chemistry methods. In this work, we develop a zeroth-order active space embedding theory [ASET(0)], a simple and automatic approach for embedding any multireference dynamical correlation method based on a frozen-orbital treatment of the environment. ASET(0) is combined with the second-order multireference driven similarity renormalization group and tested on several benchmark problems, including the excitation energy of 1-octene and bond-breaking in ethane and pentyldiazene. Finally, we apply ASET(0) to study the singlet-triplet gap of p-benzyne and 9,10-anthracyne diradicals adsorbed on a NaCl surface. Our results show that despite its simplicity, ASET(0) is a powerful and sufficiently accurate embedding scheme applicable when the coupling between the fragment and the environment is in the weak to medium regime. Published under license by AIP Publishing.
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