TY - JOUR

T1 - Universal formulation of second-order generalized MØller–Plesset perturbation theory for a spin-dependent two-component relativistic many-electron Hamiltonian

AU - Nakano, Masahiko

AU - Seino, Junji

AU - Nakai, Hiromi

N1 - Funding Information:
Some of the calculations were performed at the Research Center for Computational Science (RCCS), the Okazaki Research Facilities, and the National Institutes of Natural Sciences (NINS). This study was supported in part by the Ministry of Education, Culture, Sports, Science and Technology (MEXT) program ?Elements Strategy Initiative to Form Core Research Center? (since 2012), and by 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).

PY - 2017

Y1 - 2017

N2 - We have derived and implemented a universal formulation of the second-order generalized Møller–Plesset perturbation theory (GMP2) for spin-dependent (SD) two-component relativistic many-electron Hamiltonians, such as the infinite-order Douglas–Kroll–Hess Hamiltonian for many-electron systems, which is denoted as IODKH/IODKH. Numerical assessments for He- and Ne-like atoms and 16 diatomic molecules show that the MP2 correlation energies with IODKH/IODKH agree well with those calculated with the four-component Dirac–Coulomb (DC) Hamiltonian, indicating a systematic improvement on the inclusion of relativistic two-electron terms. The present MP2 scheme for IODKH/IODKH is demonstrated to be computationally more efficient than that for DC.

AB - We have derived and implemented a universal formulation of the second-order generalized Møller–Plesset perturbation theory (GMP2) for spin-dependent (SD) two-component relativistic many-electron Hamiltonians, such as the infinite-order Douglas–Kroll–Hess Hamiltonian for many-electron systems, which is denoted as IODKH/IODKH. Numerical assessments for He- and Ne-like atoms and 16 diatomic molecules show that the MP2 correlation energies with IODKH/IODKH agree well with those calculated with the four-component Dirac–Coulomb (DC) Hamiltonian, indicating a systematic improvement on the inclusion of relativistic two-electron terms. The present MP2 scheme for IODKH/IODKH is demonstrated to be computationally more efficient than that for DC.

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U2 - 10.1016/j.cplett.2017.03.027

DO - 10.1016/j.cplett.2017.03.027

M3 - Article

AN - SCOPUS:85015401546

VL - 675

SP - 137

EP - 144

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

ER -