Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 147, Issue 2, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4991797
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Funding
- Office of Science, Office of Basic Energy Sciences, the U.S. Department of Energy [DE-AC02-05CH11231]
- MURI [W911NF-14-1-0359]
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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 basicOSCCVBwavefunction 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 P-2 and Mn-2(+). 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. Published by AIP Publishing.
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