Systematically convergent basis sets with relativistic pseudopotentials.: II.: Small-core pseudopotentials and correlation consistent basis sets for the post-d group 16-18 elements

被引:1952
作者
Peterson, KA [1 ]
Figgen, D
Goll, E
Stoll, H
Dolg, M
机构
[1] Washington State Univ, Dept Chem, Pullman, WA 99164 USA
[2] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA
[3] Univ Stuttgart, Inst Theoret Chem, D-70550 Stuttgart, Germany
[4] Univ Cologne, Inst Theoret Chem, D-50939 Cologne, Germany
[5] Pacific NW Natl Lab, William R Wiley Environm Mol Sci Lab, Richland, WA 99352 USA
关键词
D O I
10.1063/1.1622924
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
A series of correlation consistent basis sets have been developed for the post-d group 16-18 elements in conjunction with small-core relativistic pseudopotentials of the energy-consistent variety. The latter were adjusted to multiconfiguration Dirac-Hartree-Fock data based on the Dirac-Coulomb-Breit Hamiltonian. The outer-core (n-1)spd shells are explicitly treated together with the nsp valence shell with these PPs. The accompanying cc-pVnZ-PP and aug-cc-pVnZ-PP basis sets range in size from DZ to 5Z quality and yield systematic convergence of both Hartree-Fock and correlated total energies. In addition to the calculation of atomic electron affinities and dipole polarizabilities of the rare gas atoms, numerous molecular benchmark calculations (HBr, HI, HAt, Br-2, I-2, At-2, SiSe, SiTe, SiPo, KrH+, XeH+, and RnH+) are also reported at the coupled cluster level of theory. For the purposes of comparison, all-electron calculations using the Douglas-Kroll-Hess Hamiltonian have also been carried out for the halogen-containing molecules using basis sets of 5Z quality. (C) 2003 American Institute of Physics.
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页码:11113 / 11123
页数:11
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