Table 1. ANO-RCC basis sets used for the transition metal atoms... |

B. O. Roos, The ANO-RCC basis sets are included in the MOLCAS-6 basis set library. They can be downloaded from the MOLCAS homepage (www.teokem.lu.se/molcas), 2004. [Pg.433]

The scalar part of the DKH Hamiltonian is added to the one-electron integrals. All scalar relativistic effects are then automatically included at all levels of theory. Such calculations have to be performed using basis sets that are adapted to such a Hamiltonian because of the contraction of the core orbitals. A new set of ANO-type basis sets have, therefore, been constructed, called ANO-RCC. They are available for aU atoms of the periodic table [30,63]. [Pg.747]

As an example of such a study we pick a small molecule PbF. Suppose we want to compute the potentials for the lower electronic states of this molecule, with the relativistic CASSCF/CASPT2 approach, how do we proceed Well, it should not be difficult. Relativistic basis sets (ANO-RCC) are available for Pb and F [30] and we choose a reasonably extended set Pb 25s22pl6dl2f4g/9s8p6d4f3g and F 14s9p4d3f2g/ 5s4p3d2flg. It is of quadruple zeta accuracy. [Pg.756]

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