Auxiliary field quantum Monte Carlo study of transition metal and post-d group atoms and molecules

We applied the phaseless auxiliary field quantum Monte Carlo [1] to the study of several transition metal and post-d atoms and molecules. The transition metal study includes both all-electron and pseudopotential calculations, while the post-d group elements are studied using the consistent correlated basis which employs a small core relativistic pseudopotential [2]. The obtained electron affinities, dissociation energies, and equilibrium geometries compare favorably with experiment and with coupled cluster results. [1] S. Zhang and H. Krakauer, Phys. Rev. Lett. {\bf 90}, 136401 (2003). [2] Kirk A. Peterson, J. Chem. Phys. {\bf 119}, 11099 (2003); Kirk A. Peterson {\emph et al.}, J. Chem. Phys. {\bf 119}, 11113 (2003)