DFT-Based Multireference Diagnostics in the Solid State: Application to Metal–Organic Frameworks

Cho, Yeongsu; Nandy, Aditya; Duan, Chenru; Kulik, Heather J.

doi:10.1021/acs.jctc.2c01033

DFT-Based Multireference Diagnostics in the Solid State: Application to Metal–Organic Frameworks

Journal Article · 21 December 2022 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.2c01033· OSTI ID:2417957

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Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts02139, United States; OSTI
Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts02139, United States; Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts02139, United States

Not provided.

Research Organization:: Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

DOE Contract Number:: NA0003965

OSTI ID:: 2417957

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 1 Vol. 19; ISSN 1549-9618

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

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