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Systematic generation of relativistic gaussian basis sets
Authors:Ján Micanko  Stanislav Biskupi?  Martina Bittererová  Vladimír Kvasni?ka
Institution:(1) Department of Physical Chemistry, Slovak University of Technology, 812 37 Bratislava, Slovak Republic;(2) Department of Mathematics, Slovak University of Technology, 812 37 Bratislava, Slovak Republic
Abstract:A method for the Gaussian basis set generation for molecular relativistic Dirac-Fock calculations is proposed. The basis set exponents are obtained in the process of stochastic optimization (a hybrid of simplex and simulated annealing optimization techniques has been employed) of a functional defined as the sum of squares of differences between the numerical relativistic atomic wave functions and the wave functions obtained using the Gaussian function expansion. After this pre-optimization step the exponents are refined by ordinary gradient energy-functional based procedure. The present method seems to be very effective and robust. As an example the optimized basis sets of atoms from H (Z=1) to Ar (Z=18) are presented. Results of the Dirac-Fock calculations for all atoms under study are presented and compared with the numerical Dirac-Fock results and results obtained using the Gaussian basis sets according to Okada et al.: J. Chem. Phys.93 (1990) 5013. Slovak Grant Agency has funded the work reported in this paper, project No. 1/4205/98.
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