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New Insight into the Ground State of FePc: A Diffusion Monte Carlo Study
We have applied DMC to evaluate relative stability of the possible electronic configurations of an isolated FePc under D (4h) symmetry, considering some fixed nodes generated from different methods. They predict A (2g) ground state consistently, supporting preceding DFT studies, with confidence over...
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| Publicado en: | Sci Rep |
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| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado: |
Nature Publishing Group UK
2017
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| Assuntos: | |
| Acceso en liña: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5435675/ https://ncbi.nlm.nih.gov/pubmed/28515425 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41598-017-01668-6 |
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