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首页> 外文期刊>Journal of chemical theory and computation: JCTC >Relativistic Internally Contracted Multireference Electron Correlation Methods
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Relativistic Internally Contracted Multireference Electron Correlation Methods

机译:相对论内部收缩的多参考电子相关方法

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摘要

We report internally contracted relativistic multireference configuration interaction (ic-MRCI), complete active space second-order perturbation (CASPT2), and strongly contracted n-electron valence state perturbation theory (NEVPT2) on the basis of the four-component Dirac Hamiltonian, enabling accurate simulations of relativistic, quasi-degenerate electronic structure of molecules containing transition-metal and heavy elements. Our derivation and implementation of ic-MRCI and CASPT2 are based on an automatic code generator that translates second-quantized ansatze to tensor-based equations, and to efficient computer code. NEVPT2 is derived and implemented manually. The rovibrational transition energies and absorption spectra of HI and TlH are presented to demonstrate the accuracy of these methods.
机译:我们报告了基于四分量狄拉克·哈密顿量的内部收缩的相对论多参考配置相互作用(ic-MRCI),完整的有源空间二阶扰动(CASPT2)和强收缩的n电子价态扰动理论(NEVPT2)包含过渡金属和重元素的分子的相对论,准简并电子结构的精确模拟。我们对ic-MRCI和CASPT2的推导和实现基于自动代码生成器,该代码生成器将第二量化的anatze转换为基于张量的方程式和高效的计算机代码。 NEVPT2是手动派生和实现的。给出了HI和TlH的振动跃迁能和吸收光谱,以证明这些方法的准确性。

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