Application of Double Ionization State-Specific Equation of Motion Coupled Cluster Method to Organic Diradicals

Ondrej Demel; K. R. Shamasundar; Liguo Kong

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Application of Double Ionization State-Specific Equation of Motion Coupled Cluster Method to Organic Diradicals

机译：运动耦合簇方法的双电离态特定态方程在有机基中的应用

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The state-specific equation of motion coupled cluster method is applied to three systems of diradical character: automerization of cyclobutadiene, singlet—triplet gaps of trimethylmethylene, and Bergman reaction. The aim of the paper is to assess the performance of the method and test numerically the importance of orbital optimization, three-body terms in transformed Hamiltonian, and the choice of cluster equations.

机译：运动耦合簇方法的特定于状态的方程式适用于三个具有双自由基特征的系统：环丁二烯的自动化，三甲基亚甲基的单重态-三重态间隙和Bergman反应。本文的目的是评估该方法的性能，并通过数值测试轨道优化的重要性，变换的哈密顿量中的三体项以及聚类方程的选择。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2008年第46期|共8页
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Ondrej Demel; K. R. Shamasundar; Liguo Kong;
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1. Application of Double Ionization State-Specific Equation of Motion Coupled Cluster Method to Organic Diradicals [J] . Ondrej Demel, K. R. Shamasundar, Liguo Kong The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2008,第46期

机译：运动耦合簇方法的双电离态特定态方程在有机基中的应用
2. Effect of the diradical character on static polarizabilities and two-photon absorption cross sections: A closer look with spin-flip equation-of-motion coupled-cluster singles and doubles method [J] . Nanda Kaushik D., Krylov Anna I. The Journal of Chemical Physics . 2017,第22期

机译：Diradical特性对静态偏振的影响和双光子吸收横截面：旋转触发器耦合簇单打和双打方法的仔细观察
3. Explicitly-correlated double ionization potentials and double electron attachment equation-of-motion coupled cluster methods [J] . Bokhan Denis, Trubnikov Dmitrii N., Perera Ajith, Chemical Physics Letters . 2018,第期

机译：明确相关的双电离电位和双电子附接方程 - 运动方程耦合簇方法
4. State-Specific Multireference Coupled Cluster-Based Methods for Potential Energy Surfaces and Their Approximate Variants [C] . Sudip Chattopadhyay, Uttam Sinha Mahapatra, Pradipta Ghosh, Low-Lying Electronic States and Potential Energy Surfaces Symposium at the 221st National Meeting of the American Chemical Society (ACS), Mar 30-Apr 4, 2001, San Diego, California . 2001

机译：基于状态的多参考耦合基于簇的势能面方法及其近似变体
5. Assessment of Equation-of-Motion Coupled-Cluster Methods with Approximate Treatments of Higher-Order Excitations and Development of Novel Schemes for Accurate Calculations of Diradical Electronic Spectra and Bond Breaking [D] . Ajala, Adeayo Olayinka 2017

机译：运动方程耦合簇方法的评估和高阶激励的近似处理，并开发了精确计算双基电子光谱和键断裂的新方案
6. General Approach to Coupled Reactive Smoluchowski Equations: Integration and Application of DVR and Generalized Coordinate Methods to Diffusive Problems [O] . Andrea Piserchia, Shiladitya Banerjee, Vincenzo Barone -1

机译：耦合反应性Smoluchowski方程的一般方法：DVR和扩散问题的广义坐标法的集成和应用
7. Relativistic equation-of-motion coupled-cluster method for the double ionization potentials of the closed-shell atoms [O] . Pathak, Himadri, Ghosh, Aryya, Sahoo, B. K., 2014

机译：双重映射的相对论运动方程耦合聚类方法闭壳原子的电离势
8. Dressing for the Matrix Elements of the Singles and Doubles Equation-of-MotionCoupled-Cluster Method That Recovers Additive Separability of Excitation Energies [R] . Meissner, L., Bartlett, R. J. 1995

机译：单一和双重矩阵元素的修饰运动方程耦合聚类方法恢复激励能的附加可分离性

Application of Double Ionization State-Specific Equation of Motion Coupled Cluster Method to Organic Diradicals

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