Systematically convergent basis sets with relativistic pseudopotentials.: II.: Small-core pseudopotentials and correlation consistent basis sets for the post-d group 16-18 elements
Systematically convergent basis sets with relativistic pseudopotentials.: II.: Small-core pseudopotentials and correlation consistent basis sets for the post-d group 16-18 elements
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DOI：
10.1063/1.1622924
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发表时间：
2003-12-01
影响因子：
4.4
通讯作者：
Dolg, M
中科院分区：
文献类型：
--
作者：
Peterson, KA;Figgen, D;Dolg, M
结合小核相对论赝势的能量自洽性，发展了一系列d后族16-18元素的相关自洽基组。后者根据Dirac-Coulomb-Breit哈密顿量调整为多组态Dirac-Hartree-Fock数据。外核（n-1）spd壳被明确处理与nsp价壳与这些PP。伴随的cc-pVnZ-PP和aug-cc-pVnZ-PP基组的大小范围从DZ到5 Z质量，并产生Hartree-Fock和相关总能量的系统收敛。除了计算稀有气体原子的原子电子亲合势和偶极极化率之外，还报道了在耦合簇理论水平上的许多分子基准计算（HBr、HI、HAt、Br-2、I-2、At-2、SiSe、SiTe、SiPo、KrH+、XeH+和RnH+）。为了便于比较，还对含卤素分子进行了使用Douglas-Kroll-Hess哈密顿量的全电子计算，使用5 Z质量的基组。(C)2003年，美国物理学会。
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.