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• W2033505536 abstract "Minimizing the electronic energy with respect to a parameterized two-electron reduced density matrix (2-RDM) is known as a parametric variational 2-RDM method. The parametric 2-RDM method with the M 2-RDM parametrization [D. A. Mazziotti, Phys. Rev. Lett. 101, 253002 (2008)]10.1103/PhysRevLett.101.253002 is extended to treat molecules in arbitrary spin states. Like its singlet counterpart, the M parametric 2-RDM method for arbitrary spin states is derived using approximate N-representability conditions, which allow it to capture more correlation energy than coupled cluster with single and double excitations at a lower computational cost. We present energies, optimized bond lengths, potential energy curves, and occupation numbers for a set of molecules in a variety of spin states using the M and K parametric 2-RDM methods as well as several wavefunction methods. We show that the M parametric 2-RDM method can describe bond breaking of open-shell molecules like triplet documentclass[12pt]{minimal}begin{document}$rm {B_2}$end{document}B2 and singlet and triplet documentclass[12pt]{minimal}begin{document}$rm {OH^+}$end{document} OH + even in the presence of strong correlation. Finally, the computed 2-RDMs are shown to be nearly N-representable at both equilibrium and non-equilibrium geometries." @default.
• W2033505536 created "2016-06-24" @default.
• W2033505536 creator A5005153563 @default.
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• W2033505536 date "2012-07-17" @default.
• W2033505536 modified "2023-09-27" @default.
• W2033505536 title "Treating molecules in arbitrary spin states using the parametric two-electron reduced-density-matrix method" @default.
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• W2033505536 doi "https://doi.org/10.1063/1.4731810" @default.
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