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Transition-potential coupled cluster
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DOI：10.1063/5.0036631.png)
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摘要
En 中文
The problem of orbital relaxation in computational core-hole spectroscopies, including x-ray absorption and x-ray photoionization, has long plagued linear response approaches, including equation-of-motion coupled cluster with singles and doubles (EOM-CCSD). Instead of addressing this problem by including additional electron correlation, we propose an explicit treatment of orbital relaxation via the use of transition potential reference orbitals, leading to a transition-potential coupled cluster (TP-CC) family of methods. One member of this family, in particular, TP-CCSD(12), is found to essentially eliminate the orbital relaxation error and achieve the same level of accuracy for the core-hole spectra as is typically expected of EOM-CCSD in the valence region. These results show that very accurate x-ray absorption spectra for molecules with first-row atoms can be computed at a cost essentially the same as that for EOM-CCSD.
Keyword:
DENSITY-FUNCTIONAL THEORY
RAY-ABSORPTION SPECTRA
EXCITATION-ENERGIES
OPEN-SHELL
MOLECULES
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期刊
IF:
3.1
论文数:
7.2W
被引数:
23.2W
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