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Local CC2 response method for triplet states based on Laplace transform: Excitation energies and first-order properties

机译:基于拉普拉斯变换的三重态的局部CC2响应方法:激发能和一阶性质

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A new multistate local CC2 response method for calculating excitation energies and first-order properties of excited triplet states in extended molecular systems is presented. The Laplace transform technique is employed to partition the left/right local CC2 eigenvalue problems as well as the linear equations determining the Lagrange multipliers needed for the properties. The doubles part in the equations can then be inverted on-the-fly and only effective equations for the singles part must be solved iteratively. The local approximation presented here is adaptive and state-specific. The density-fitting method is utilized to approximate the electron-repulsion integrals. The accuracy of the new method is tested by comparison to canonical reference values for a set of 12 test molecules and 62 excited triplet states. As an illustrative application example, the lowest four triplet states of 3-(5-(5-(4-(bis(4-(hexyloxy)phenyl)amino)phenyl)thiophene-2-yl)thiophene-2-yl) -2-cyanoacrylic acid, an organic sensitizer for solar-cell applications, are computed in the present work. No triplet charge-transfer states are detected among these states. This situation contrasts with the singlet states of this molecule, where the lowest singlet state has been recently found to correspond to an excited state with a pronounced charge-transfer character having a large transition strength.
机译:提出了一种新的多态局部CC2响应方法,用于计算扩展分子系统中激发三重态的激发能和一阶性质。拉普拉斯变换技术用于划分左/右局部CC2特征值问题以及确定属性所需的拉格朗日乘数的线性方程式。然后可以即时反转方程式中的双打部分,并且仅必须迭代求解单打部分的有效方程。这里介绍的局部近似是自适应的并且是特定于状态的。密度拟合法用于近似电子排斥积分。通过与一组12个测试分子和62个激发三重态的规范参考值进行比较,测试了新方法的准确性。作为说明性的应用实例,3-(5-(5-(4-(双(4-(双(4-(己氧基))苯基)氨基)苯基)噻吩-2-基)噻吩-2-基的最低四个三重态-在本工作中计算了2-氰基丙烯酸,一种用于太阳能电池的有机增感剂。在这些状态中没有检测到三重态电荷转移状态。这种情况与此分子的单重态相反,最近发现最低的单重态对应于具有明显的电荷转移特性且具有大的过渡强度的激发态。

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