Douglas-Kroll-Hess (DKH) contracted Gaussian basis sets of double, triple, and quadruple zeta valence qualities plus polarization functions (XZP, X=D, T, and Q, respectively) for the atoms H-Ar and DZP and TZP for K-Kr are presented. They have been determined from the corresponding nonrelativistic basis sets generated previously by Jorge et al. We have recontracted the original XZP basis sets, i.e., the values of the contraction coefficients were reoptimized using the relativistic DKH Hamiltonian. The effect of DKH at the coupled-cluster level of theory on the ionization energy of some atoms and dissociation energy and geometric parameters for a sample of molecules is discussed. Our results were compared with theoretical and experimental values reported in the literature.
2010) Gaussian basis set of double zeta quality for atoms Rb through Xe: application in non-relativistic and relativistic calculations of atomic and molecular properties,The all-electron contracted Gaussian basis set of double zeta valence quality plus polarization functions (DZP) for the atoms from Rb to Xe is presented. The Douglas-Kroll-Hess (DKH) basis set for fourth-row elements is also reported. The original DZP basis set has been recontracted, i.e. the values of the contraction coefficients were re-optimized using the relativistic DKH Hamiltonian. This extends earlier works on segmented contracted DZ basis set for atoms H-Kr. These sets along with ab initio methods were used to calculate ionization energies of some atoms and spectroscopic constants of a sample of molecules and, then, comparison with results obtained with other basis sets was made. It was shown that experimental and benchmark bond lengths and harmonic vibrational frequencies can be reproduced satisfactorily with DZP-DKZ.
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