On the performance of two-component energy-consistent pseudopotentials in atomic Fock-space coupled cluster calculations

The Journal of Chemical Physics
Detlev FiggenU Kaldor

Abstract

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.

References

May 16, 2002·Journal of Computational Chemistry·Hermann StollMichael Dolg
Oct 12, 2004·The Journal of Chemical Physics·Arie LandauUzi Kaldor

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Citations

Mar 23, 2020·The Journal of Chemical Physics·Rulin TangChuangang Ning
Jan 10, 2012·Chemical Reviews·Dmitry I LyakhRodney J Bartlett
Nov 8, 2019·Journal of Chemical Theory and Computation·Maria-Andreea FilipAlex J W Thom
Feb 21, 2018·Journal of Chemical Theory and Computation·Boyi ZhangHenry F Schaefer

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Software Mentioned

SD
FSCC
REATOM
IHFSCC

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