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basis sets for one- and two-component calculations with gatchina small-core shape-consistent relativistic pseudopotentials


a.a.rusakov, a.zaitsevskii
The following Gaussian basis sets are to be used with the semilocal (radially local) version of relativistic pseudopotentials developed by the PNPI quantum chemistry group (N.S. Mosyagin, A.N. Petrov, A.V. Titov, and I.I. Tupitsyn, Progr. Theor. Chem. Phys., B 15, 229-251 (2006), http://www.qchem.pnpi.spb.ru/recp). These pseudopotentials correspond to small (60 and 92 electrons for sixth and seventh row elements respectively) atomic cores and are optimized to reproduce "valence" shells (n-1)d ns np.

The procedure used to generate the correlation consisted basis sets for one-component relativistic calculations was essentially that described in [K.A. Peterson, C. Puzzarini, Theor. Chem. Acc. 114, 283--296 (2005)]; moreover, exponential parameters for relatively diffuse and high-angular-momentum functions for sixth-row elements were taken from the cited work and [K.A. Peterson, J. Chem. Phys. 119, 11099 (2003)].

The bases for one- and two-component RDFT calculations and the pseupotential parameters are provided as well. The two-component RDFT-specific Gaussian basis sets were constructed employing a multi-step optimization procedure, including optimization of both exponents and contraction coefficients. The calculations employed two-component SCF calculations (either Hartree--Fock or DFT). Optimization of the inner of s, p, and d subsets was performed at the atomic level. The exponents of outermost s, p, and d functions, as well as polarization f functions were optimized, to make the resulting basis set flexible enough to account for various types of the chemical environment. This was achieved by minimizing the sum of molecular energies for the pool of molecules including those with different bond types.
available basis sets
 Au  Hg  Tl  Pb  Bi
 Cn  E113  E114  E115

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