The third-order algebraic-diagrammatic construction method for studies of electron detachment processes within the electron propagator framework [IP-ADC(3)] was extended to treat the properties of molecular states with a detached electron using the intermediate state representation (ISR) formalism. The second-order ISR(2) equations for the one-particle (transition) density matrix have been derived and implemented as an extension of the IP-(U)ADC(3) method available in the Q-CHEM program. As a first systematic test of the present IP-(U)ADC(3)/ISR(2) method, the dipole moments of various electronic states of closed- and open-shell molecules have been computed and compared to full configuration interaction (FCI) results. The present study employing FCI benchmarks also provides the first rigorous estimates for the accuracy of electron detachment energies obtained using the IP-ADC(3) method.

中文翻译：

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中间态表示方法用于分子电子离解态的物理性质。二。标杆管理。

扩展了用于研究电子传播器框架内电子脱离过程的三阶代数图解法[IP-ADC（3）]，以使用中间态表示（ISR）形式主义来处理具有脱离电子的分子态的性质。一粒子（过渡）密度矩阵的二阶ISR（2）方程已被推导并实现为Q-CHEM程序中可用的IP-（U）ADC（3）方法的扩展。作为当前IP-（U）ADC（3）/ ISR（2）方法的第一个系统测试，已计算了闭壳和开壳分子各种电子状态的偶极矩，并将其与全构型相互作用（FCI）进行了比较。 ）结果。