Relativistic well-tempered Gaussian basis sets for helium through mercury
- 1 October 1989
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 91 (7) , 4193-4196
- https://doi.org/10.1063/1.456797
Abstract
Exponent parameters of the nonrelativistically optimized well-tempered Gaussian basis sets of Huzinaga and Klobukowski have been employed for Dirac–Fock–Roothaan calculations without their reoptimization. For light atoms He (atomic number Z=2)–Rh (Z=45), the number of exponent parameters used has been the same as the nonrelativistic basis sets and for heavier atoms Pd (Z=46)–Hg(Z=80), two 2p (and three 3d) Gaussian basis functions have been augmented. The scheme of kinetic energy balance and the uniformly charged sphere model of atomic nuclei have been adopted. The qualities of the calculated basis sets are close to the Dirac–Fock limit.Keywords
This publication has 14 references indexed in Scilit:
- Dirac-Fock-Roothaan calculations on the sixth-row elements Tl-RnChemical Physics Letters, 1989
- Relativistic well-tempered gaussian basis setsChemical Physics Letters, 1987
- Well-tempered GTF basis sets for the atoms K through χeChemical Physics Letters, 1985
- The well-tempered GTF basis sets and their applications in the SCF calculations on N2, CO, Na2, and P2Canadian Journal of Chemistry, 1985
- Matrix representation of operator productsJournal of Physics B: Atomic and Molecular Physics, 1984
- Dirac-Fock discrete-basis calculations on the beryllium atomChemical Physics Letters, 1983
- General contraction of Gaussian atomic orbitals: Core, valence, polarization, and diffuse basis sets; Molecular integral evaluationThe Journal of Chemical Physics, 1973
- Relativistic Dirac-Fock expectation values for atoms with Z = 1 to Z = 120Atomic Data and Nuclear Data Tables, 1973
- Relativistic energies of excited states of atoms and ions of the second periodJournal of Physics B: Atomic and Molecular Physics, 1971
- Relativistic Self-Consistent-Field Theory for Closed-Shell AtomsPhysical Review B, 1967