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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Potential energy curve for ring-opening reactions: Comparison between broken-symmetry and multireference coupled cluster methods
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Potential energy curve for ring-opening reactions: Comparison between broken-symmetry and multireference coupled cluster methods

机译：开环反应的势能曲线：破对称与多参考耦合簇方法的比较

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摘要

The spin-unrestricted Hartree-Fock (UHF)-based coupled cluster singles and doubles (UHF-CCSD) and Mukherjee's state-specific multireference CCSD (MkCCSD) methods are applied to four ring-opening reactions. The spinrestricted Hartree-Fock (RHF)-based CCSD (RHF-CCSD) calculations are also performed for comparison. In the case of the UHF-CCSD method, an approximate spin-projection (AP) method is applied to the broken-symmetry (BS) singlet solution to remove the spin contamination effect. For potential energy curves (PECs) of all reactions presented in this study, the results of RHF-CCSD and UHF-CCSD are substantially different from those of MkCCSD, while the results after the AP method (AP-UCCSD) reproduce the MkCCSD results well. It strongly suggests that the spin contamination effect should be removed by the AP correction even at the UHF-CCSD level to predict reliable energetics of these reactions.
机译：基于自旋不受限制的Hartree-Fock（UHF）的耦合簇单双打（UHF-CCSD）和Mukherjee的状态特定的多参考CCSD（MkCCSD）方法应用于四个开环反应。还进行了基于自旋受限Hartree-Fock（RHF）的CCSD（RHF-CCSD）计算，以进行比较。对于UHF-CCSD方法，将近似自旋投影（AP）方法应用于折断对称（BS）单线态溶液，以消除自旋污染效应。对于本研究中出现的所有反应的势能曲线（PEC），RHF-CCSD和UHF-CCSD的结果与MkCCSD的结果实质上不同，而AP方法（AP-UCCSD）的结果很好地再现了MkCCSD的结果。 。强烈建议即使在UHF-CCSD水平上也应通过AP校正消除自旋污染效应，以预测这些反应的可靠能量。

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