Figgen Detlev, Wedig Anja, Stoll Hermann, Dolg Michael, Eliav Ephraim, Kaldor Uzi
Institut für Theoretische Chemie, Universität Stuttgart, 70550 Stuttgart, Germany.
J Chem Phys. 2008 Jan 14;128(2):024106. doi: 10.1063/1.2823053.
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.
Landau等人[《化学物理杂志》115, 6862 (2001)]的四分量原子中间哈密顿量福克空间耦合簇(IHFSCC)代码已被改编用于使用能量一致型相对论赝势的二分量计算。最近调整的用于第11族和第12族过渡元素以及第13族和第14族主族后元素的能量一致赝势，这些赝势是根据四分量多组态狄拉克 - 哈特里 - 福克计算拟合到原子价光谱的，在IHFSCC计算中用于测试各种原子和离子的电离势、电子亲和能和激发能。在可以进行比较的地方，与实验数据的偏差与先前发表的IHFSCC全电子计算中发现的偏差高度一致：实验数据通常在几百波数内得到再现。
