Relativistic Gaussian basis sets for molecular calculations: Fully optimized single‐family exponent basis sets for HHg

Relativistic single‐family exponent Gaussian basis sets for molecular calculations are presented for the 80 atoms 1H through 80Hg. The exponent parameters shared by Gaussian basis functions of all symmetry species are fully optimized. Two nucleus models of uniformly charged sphere and Gaussian charge distribution are considered and two kinds of basis sets are generated accordingly. The total energy errors are less than 2 mhartree in any atoms. Some of the present basis sets include small variational collapse (or prolapse), but test calculations show that they could be reliably applied to molecular calculations. © 2005 Wiley Periodicals, Inc. J Comput Chem 27: 48–52, 2006

[1]  Osamu Matsuoka,et al.  All-electron Dirac-Fock-Roothaan calculations on the electronic structure of the GdF molecule , 1997 .

[2]  O. Matsuoka,et al.  Relativistic well‐tempered Gaussian basis sets for helium through mercury , 1989 .

[3]  W. Nieuwpoort,et al.  The use of gaussian nuclear charge distributions for the calculation of relativistic electronic wavefunctions using basis set expansions , 1987 .

[4]  R. Raffenetti,et al.  General contraction of Gaussian atomic orbitals: Core, valence, polarization, and diffuse basis sets; Molecular integral evaluation , 1973 .

[5]  K. Fægri.  Relativistic Gaussian basis sets for the elements K – Uuo , 2001 .

[6]  O. Matsuoka,et al.  Relativistic Gaussian basis sets for molecular calculations: Cs–Hg , 2001 .

[7]  H. Tatewaki,et al.  Gaussian-type function set without prolapse 1H through 83Bi for the Dirac-Fock-Roothaan equation. , 2004, The Journal of chemical physics.

[8]  M. J. D. Powell,et al.  An efficient method for finding the minimum of a function of several variables without calculating derivatives , 1964, Comput. J..

[9]  K. Dyall.  Relativistic and nonrelativistic finite nucleus optimized triple-zeta basis sets for the 4p, 5p and 6p elements , 1998 .

[10]  Richard E. Stanton,et al.  Kinetic balance: A partial solution to the problem of variational safety in Dirac calculations , 1984 .

[11]  Yoshihiro Watanabe,et al.  Gaussian‐type function set without prolapse for the Dirac–Fock–Roothaan equation , 2003, J. Comput. Chem..

[12]  J. Desclaux,et al.  Relativistic energies of excited states of atoms and ions of the second period , 1971 .

[13]  O. Matsuoka,et al.  An atomic Dirac–Fock–Roothaan program☆ , 2001 .

[14]  A. D. McLean,et al.  RELATIVISTIC EFFECTS ON RE AND DE IN AGH AND AUH FROM ALL-ELECTRON DIRAC HARTREE-FOCK CALCULATIONS , 1982 .

[15]  Lucas Visscher,et al.  Dirac-Fock atomic electronic structure calculations using different nuclear charge distributions , 1997 .

[16]  O. Matsuoka.  Analytical Dirac-Fock SCF Method for Generalized Average Energy of Configurations , 1982 .

[17]  O. Matsuoka.  Relativistic self-consistent-field methods for molecules. III. All-electron calculations on diatomics HI, HI + , AtH, and AtH + , 1992 .

[18]  Y. Mochizuki,et al.  Prolapses in four-component relativistic Gaussian basis sets , 2003 .

[19]  J. Desclaux.  Relativistic Dirac-Fock expectation values for atoms with Z = 1 to Z = 120 , 1973 .

[20]  Shigeru Obara,et al.  Efficient recursive computation of molecular integrals over Cartesian Gaussian functions , 1986 .

[21]  M. Klobukowski,et al.  The well-tempered GTF basis sets and their applications in the SCF calculations on N2, CO, Na2, and P2 , 1985 .

[22]  M. Klobukowski,et al.  The well-tempered GTF basis set and the ab initio molecular calculation , 1986 .