Quantum Monte Carlo study of porphyrin transition metal complexes

Quantum Chemistry Division, Graduate School of Science, Yokohama City University, Seto 22-2, Kanazawa-ku, Yokohama 236-0027, Japan.
The Journal of Chemical Physics (Impact Factor: 2.95). 09/2008; 129(8):085103. DOI: 10.1063/1.2966003
Source: PubMed


Diffusion quantum Monte Carlo (DMC) calculations for transition metal (M) porphyrin complexes (MPo, M=Ni,Cu,Zn) are reported. We calculate the binding energies of the transition metal atoms to the porphin molecule. Our DMC results are in reasonable agreement with those obtained from density functional theory calculations using the B3LYP hybrid exchange-correlation functional. Our study shows that such calculations are feasible with the DMC method.

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