解释锕系元素和超重元素化合物中的Breit相互作用：1。一般性评论

Dramatic relativistic and magnetic Breit effects for the superheavy reaction Og + 3Ts$_2$ -> OgTs$_6$: Prediction of atomization energy and the existence of the superheavy octahedral Oganesson hexatennesside OgTs$_6$

Our gargantuan ab initio all-electron fully relativistic Dirac-Fock (DF), nonrelativistic (NR) Hartree-Fock(HF) and Dirac-Fock-Breit-Gaunt(DFBG) molecular SCF calculations for the superheavy octahedral Oganesson hexatenniside OgTs$_6$ predict atomization energy (Ae) of 9.47, -5.54and 9.37 eV, at the optimized Os-Ts bond distances of 3.35, 3.34 and 3.36 angstroms, respectively. There are dramatic effects of relativity for the atomization energy of OgTs$_6$ (with seven superheavy elements and 820 electrons) of ~ 15.0 eV each at both the DF and DFBG levels of theory, respectively. Our calculated …

解释Breit效应的广义RECPs：铀、钚和超重元素112、113、114

Generalized RECPs accounting for Breit effects: uranium, plutonium and superheavy elements 112, 113, 114

本文介绍了广义相对论有效实势（GRECP）方法，它能以经济的方式和高精度地模拟Breit相互作用和有限核模型。生成了铀、钚、类汞（E112）、类铊（E113）和类铅（E114）原子的相应GRECP。这些GRECPs和其他群体的RECPs的准确性估计在原子数值SCF计算与库仑两电子相互作用和点核相比，相应的全电子Hartree-Fock-Dirac-Breit计算与费米核电荷分布。用全电子四分量方法研究了不同核模型和不同壳层间Breit相互作用的贡献。

重元素和超重元素化合物电子结构计算的现代方法的准确性和效率

Accuracy and efficiency of modern methods for electronic structure calculation on heavy- and superheavy-element compounds

本文简要介绍了重元素和超重元素化合物低激发态电子结构计算的常用方法。讨论了Dirac-Coulomb-Breit哈密顿量、Huzinaga型赝势、形状一致的相对论有效实势（RECP）和广义RECP计算的优缺点。提出了一种在分子RECP计算后恢复原子核电子结构的非变分方法。介绍了几种电子关联方法的特点，如组态相互作用方法和耦合团簇方法。给出了对E_（113）、E_（114）、U等重原子体系的计算结果。

Relativistic coupled cluster calculations of the electron affinity and ionization potential of Nh(113)

Theoretical calculations based on the Dirac--Coulomb--Breit relativistic coupled cluster method have been carried out for the electron affinities and ionization potentials of the superheavy element nihonium (Nh) and its lighter homologues In and Tl. The In and Tl calculations are in agreement with measurement within uncertainties. For Nh, where experiment is yet unknown, we predict the ionization potential of 7.569(48) eV and electron affinity of 0.776(30) eV.

Zero-Field Splitting Parameters from Four-Component Relativistic Methods

We report an approach for determination of zero-field splitting parameters from four-component relativistic calculations. Our approach involves neither perturbative treatment of spin-orbit interaction nor truncation of the spin-orbit coupled states. We make use of a multi-state implementation of relativistic complete active space perturbation theory (CASPT2), partially contracted N-electron valence perturbation theory (NEVPT2), and multi-reference configuration interaction theory (MRCI), all with the fully internally contracted ansatz. A mapping is performed from the Dirac Hamiltonian to the p…

Simulating Spin-Orbit Coupling With Quasidegenerate N-Electron Valence Perturbation Theory

We present the first implementation of spin-orbit coupling effects in fully internally contracted second-order quasidegenerate N-electron valence perturbation theory (SO-QDNEVPT2). The SO-QDNEVPT2 approach enables the computations of ground- and excited-state energies and oscillator strengths combining the description of static electron correlation with an efficient treatment of dynamic correlation and spin-orbit coupling. In addition to SO-QDNEVPT2 with the full description of one- and two-body spin-orbit interactions at the level of two-component Breit-Pauli Hamiltonian, our implementation a…