TY - JOUR
T1 - Relativistic frozen core potential scheme with relaxation of core electrons
AU - Nakajima, Yuya
AU - Seino, Junji
AU - Hayami, Masao
AU - Nakai, Hiromi
N1 - Publisher Copyright:
© 2016 Elsevier B.V.
PY - 2016/10/16
Y1 - 2016/10/16
N2 - This letter proposes a relaxation scheme for core electrons based on the frozen core potential method at the infinite-order Douglas–Kroll–Hess level, called FCP-CR. The core electrons are self-consistently relaxed using frozen molecular valence potentials after the valence SCF calculation is performed. The efficiency of FCP-CR is confirmed by calculations of gold clusters. Furthermore, FCP-CR reproduces the results of the all-electron method for the energies of coinage metal dimers and the core ionization energies and core level shifts of vinyl acetate and three tungsten complexes at the Hartree–Fock and/or symmetry-adapted cluster configuration interaction levels.
AB - This letter proposes a relaxation scheme for core electrons based on the frozen core potential method at the infinite-order Douglas–Kroll–Hess level, called FCP-CR. The core electrons are self-consistently relaxed using frozen molecular valence potentials after the valence SCF calculation is performed. The efficiency of FCP-CR is confirmed by calculations of gold clusters. Furthermore, FCP-CR reproduces the results of the all-electron method for the energies of coinage metal dimers and the core ionization energies and core level shifts of vinyl acetate and three tungsten complexes at the Hartree–Fock and/or symmetry-adapted cluster configuration interaction levels.
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U2 - 10.1016/j.cplett.2016.09.069
DO - 10.1016/j.cplett.2016.09.069
M3 - Article
AN - SCOPUS:84989328250
SN - 0009-2614
VL - 663
SP - 97
EP - 103
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -