Effective Stevens-Basch-Krauss potential

The electronic structure calculations were carried out using the hybrid density functional method B3LYP [15] as implemented in the GAUSSIAN-94 package [16], in conjunction with the Stevens-Basch-Krauss (SBK) [17] effective core potential (ECP) (a relativistic ECP for Zr atom) and the standard 4-31G, CEP-31 and (8s8p6d/4s4p3d) basis sets for the H, (C, P and N), and Zr atoms, respectively. 

Compact one- and two-Gaussian expansions for the components of the effective potentials of atoms in the first two rows are presented by Stevens-Basch-Krauss [485]. Later, the list of ECP was extended to the third-, fourth- and fifth-row atoms [486] and includes relativistic ECP (RECP). The pseudo-orbital basis-set expansions for the first two rows of atoms consist of four Gaussian primitives using a common set of exponents for the s and p functions. Analytic SBK RECP are generated in order to reproduce POs and eigenvalues as closely as possible. The semilocal SBK ECP are given by... 

CEP-4G H to Rn Stevens, Basch and Krauss (1984) Used for ECP (effective core potential) calculations... 

Rappe, Smedley and Goddard (1981) Stevens, Basch and Krauss (1984) Used for ECP (effective core potential) calculations Dunning s correlation consistent basis sets (double, triple, quadruple, quintuple and sextuple zeta respectively). Used for correlation calculations Woon and Dunning (1993)... 

W. J. Stevens, M. Krauss, H. Basch, and P. G. Jasien, Can.. Chem., 70, 612 (1992). Relativistic Compact Effective Potentials and Efficient Shared-Exponent Basis Sets for the Third-, Fourth-, and Fifth-Row Atoms. 

Stevens W. J. Krauss M. Basch H. Jasien P. G. Relativistic compact effective potentials and efficient, shared-exponent basis sets for the third-, fourth-, and fifth-row atoms. Can. J. Chem. 1992, 70, 612-630. 

Stevens, W. J., Basch, H., and Krauss, M., Compact effective potentials and efficient shared-exponent basis sets for the first- and second-row atoms, J. Chem. Phys. 81, 6026-6033 (1984). 

Effective Potentials and Efficient Shared-Exponent Basis Sets for the First- and Second-Row Atoms, (b) W. J. Stevens, H. Basch, M. Krauss, and P. G. Jasien, Can.. Chem, 70, 612 (1992). Relativistic Gompact Effective Potentials and Efficient, Shared-Exponent Basis Sets for the Third-, Fourth-, and Fifth-Row Atoms, (c) T. R. Gundari and W. J. Stevens, /. Chem. Phys., 98, 5555 (1993). Effective Gore Potential Methods for the Lanthanides. 

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