New Insight into the Ground State of FePc: A Diffusion Monte Carlo Study
Abstract 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...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2017-05-01
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| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-017-01668-6 |