Coupled cluster valence bond theory for open-shell systems with application to very long range strong correlation in a polycarbene dimer

Small, David W.; Head-Gordon, Martin

doi:10.1063/1.4991797

Title: Coupled cluster valence bond theory for open-shell systems with application to very long range strong correlation in a polycarbene dimer

Journal Article · Fri Jul 14 00:00:00 EDT 2017 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4991797· OSTI ID:1477258

Small, David W. ^[1]; Head-Gordon, Martin ^[1]

Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

Here, the Coupled Cluster Valence Bond (CCVB) method, previously presented for closed-shell (CS) systems, is extended to open-shell (OS) systems. The theoretical development is based on embedding the basic OS CCVB wavefunction in a fictitious singlet super-system. This approach reveals that the OS CCVB amplitude equations are quite similar to those of CS CCVB, and thus that OS CCVB requires the same level of computational effort as CS CCVB, which is an inexpensive method. We present qualitatively correct CCVB potential energy curves for all low-lying spin states of P₂ and Mn₂⁺. CCVB is successfully applied to the low-lying spin states of some model linear polycarbenes, systems that appear to be a hindrance to standard density functionals. We examine an octa-carbene dimer in a side-by-side orientation, which, in the monomer dissociation limit, exhibits maximal strong correlation over the length of the polycarbene.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1477258

Alternate ID(s):: OSTI ID: 1369578

Journal Information:: Journal of Chemical Physics, Vol. 147, Issue 2; Related Information: © 2017 Author(s).; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 5 works

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