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 - Funding Information:
We performed some of the calculations in the present study at the Research Center for Computational Sciences (RCCS), Okazaki Research Facilities, National Institutes of Natural Sciences (NINS). This study was supported in part by the Ministry of Education Culture, Sports, Science and Technology (MEXT), Japan ; the MEXT program “Elements Strategy Initiative to Form Core Research Center” (since 2012), MEXT, Japan ; and the Core Research for Evolutional Science and Technology (CREST) program “Theoretical Design of Materials with Innovative Functions Based on Relativistic Electronic Theory” of the Japan Science and Technology Agency (JST).
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.
UR - http://www.scopus.com/inward/record.url?scp=84989328250&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84989328250&partnerID=8YFLogxK
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 -