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Evaluation of the quasi correlated tight-binding (QCTB) model for describing polyradical character in polycyclic hydrocarbons
We present a verification and significant algorithmic improvement of the quasi-correlation tightbinding (QCTB) scheme (a H¨uckel-Hubbard-type model mimicking electron correlation) for describing effectively unpaired electrons in the spirit of Head-Gordon’s approach [M. Head-Gordon, Chem. Phys. Lett....
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| Main Authors: | , , , |
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| Format: | Default Article |
| Published: |
2017
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| Subjects: | |
| Online Access: | https://hdl.handle.net/2134/32125 |
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