On the performance of two-component energy-consistent pseudopotentials in atomic Fock-space coupled cluster calculations.
On the performance of two-component energy-consistent pseudopotentials in atomic Fock-space coupled cluster calculations.
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DOI：
10.1063/1.2823053
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发表时间：
2008-01
期刊：
影响因子：
--
通讯作者：
D. Figgen;A. Wedig;H. Stoll;M. Dolg;E. Eliav;U. Kaldor
中科院分区：
文献类型：
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作者：
D. Figgen;A. Wedig;H. Stoll;M. Dolg;E. Eliav;U. Kaldor
Landau 等人的四分量原子中间哈密尔顿福克空间耦合簇 (IHFSCC) 代码。 [J。化学。物理。 115, 6862 (2001)]已适用于具有能量一致变量的相对论赝势的二分量计算。最近调整的第 11 族和第 12 族过渡元素以及第 13 族和第 14 族后 d 主族元素的能量一致赝势，这些赝势适合四分量多构型 Dirac-Hartree-Fock 计算的原子价谱，并在 IHFSCC 计算中测试了各种原子和离子的电离势、电子亲和力和激发能。在可以进行比较的情况下，实验数据的偏差与之前发表的 IHFSCC 全电子计算中发现的偏差非常一致：实验数据通常在几百个波数内重现。
The four-component atomic intermediate-Hamiltonian Fock-space coupled cluster (IHFSCC) code of Landau et al. [J. Chem. Phys. 115, 6862 (2001)] has been adapted to two-component calculations with relativistic pseudopotentials of the energy-consistent variety. Recently adjusted energy-consistent pseudopotentials for group 11 and 12 transition elements as well as group 13 and 14 post-d main group elements, which were fitted to atomic valence spectra from four-component multiconfiguration Dirac-Hartree-Fock calculations, are tested in IHFSCC calculations for ionization potentials, electron affinities, and excitation energies of a variety of atoms and ions. Where comparison is possible, the deviations from experimental data are in good agreement with those found in previously published IHFSCC all-electron calculations: experimental data are usually reproduced within a few hundred wavenumbers.