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- W2010280924 abstract "A formulism for four-component Dirac-Hartree-Fock perturbation theory using the restricted magnetic balance (RMB) condition with gauge-including atomic orbitals (GIAOs) is derived at an ab initio level. In this formulation, the zeroth-order Dirac-Hartree-Fock equations are subject only to the usual restricted kinetic balance (RKB) condition, while the external field-dependent RMB condition is introduced in the calculation of the first-order magnetically perturbed orbitals. The magnetic shielding can be divided into a paramagnetic part and a diamagnetic part, as for nonrelativistic (NR) shielding. The present theory is applied to the calculation of hydrogen halide and molecular halogen shieldings." @default.
- W2010280924 created "2016-06-24" @default.
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- W2010280924 date "2017-04-15" @default.
- W2010280924 modified "2023-09-24" @default.
- W2010280924 title "Dirac–Hartree–Fock Perturbation Calculation of Magnetic Shielding Using the External Field-Dependent Restricted Magnatic Balance Condition" @default.
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- W2010280924 doi "https://doi.org/10.1246/bcsj.20170067" @default.
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