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We present a study of mono(benzene)TM and bis(benzene)TM systems, whereTM={Mo,W}. We calculate the binding energies by quantum Monte Carlo (QMC)approaches and compare the results with other methods and availableexperiments. The orbitals for the determinantal part of each trial wavefunction were generated from several types of DFT in order to optimize forfixed-node errors. We estimate and compare the size of the fixed-node errorsfor both the Mo and W systems with regard to the electron density and degree oflocalization in these systems. For the W systems we provide benchmarkingresults of the binding energies, given that experimental data is not available.

A Quantum Monte Carlo Study of mono(benzene)TM and bis(benzene)TM Systems