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Relativistic theory of nuclear spin-rotation tensor with kinetically balanced rotational London orbitals.
Xiao Y, Zhang Y, Liu W. Xiao Y, et al. Among authors: zhang y. J Chem Phys. 2014 Oct 28;141(16):164110. doi: 10.1063/1.4898631. J Chem Phys. 2014. PMID: 25362275
Both kinetically balanced (KB) and kinetically unbalanced (KU) rotational London orbitals (RLO) are proposed to resolve the slow basis set convergence in relativistic calculations of nuclear spin-rotation (NSR) coupling tensors of molecules containing heavy elements [Y. Xi …
Both kinetically balanced (KB) and kinetically unbalanced (KU) rotational London orbitals (RLO) are proposed to resolve the slow basis set c …
BDF: A relativistic electronic structure program package.
Zhang Y, Suo B, Wang Z, Zhang N, Li Z, Lei Y, Zou W, Gao J, Peng D, Pu Z, Xiao Y, Sun Q, Wang F, Ma Y, Wang X, Guo Y, Liu W. Zhang Y, et al. Among authors: zhang n. J Chem Phys. 2020 Feb 14;152(6):064113. doi: 10.1063/1.5143173. J Chem Phys. 2020. PMID: 32061235
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