为了稳定有效地计算激发态，我们在蒙特卡罗组态相互作用方法（SA-MCCI）中引入了态平均。我们发现，激发势曲线H $_{3}$，包括与基态的交叉，可以准确地复制使用一小部分的FCI空间。最近引入的势能曲线的误差测量[J. P. Coe和M. J. Paterson，J. Chem. Phys.，137，204108（2012）]在考虑多个状态的潜在曲线时也被示出为公平的方法。我们表明，使用SA-MCCI的LiF的电位曲线与FCI结果吻合良好，避免交叉正确发生。Yarkony发现的CH $_{2}$的锥形交叉缝[J. Chem. Phys.，104，2932（1996）]被用作SA-MCCI的测试，并且我们将来自SA-MCCI的电势曲线与该系统的前三个三重态的FCI结果进行比较。然后，我们证明了使用SA-MCCI对一氧化碳的$2$ $^{1}A_{1}$状态的偶极子的改进。然后，我们研究了小有机分子的垂直激发，直到丁二烯的尺寸，其中SA-MCCI能量和振子强度与CASPT 2值进行了比较[M.施赖伯，M。R. Silva-Junior，S. P. A. Sauer和W. Thiel，J. Chem. Phys.，128，134110（2008）]。最后，我们看到，如果SA-MCCI的结果，这些激发能可以改善使用MCCIPT 2与近似的自然轨道时，PT 2空间是不是onerously大。
英文摘要：
We introduce state-averaging into the method of Monte Carlo configuration interaction (SA-MCCI) to allow the stable and efficient calculation of excited states. We show that excited potential curves for H$_{3}$, including a crossing with the ground state, can be accurately reproduced using a small fraction of the FCI space. A recently introduced error measure for potential curves [J. P. Coe and M. J. Paterson, J. Chem. Phys., 137, 204108 (2012)] is shown to also be a fair approach when considering potential curves for multiple states. We demonstrate that potential curves for LiF using SA-MCCI agree well with the FCI results and the avoided crossing occurs correctly. The seam of conical intersections for CH$_{2}$ found by Yarkony [J. Chem. Phys., 104, 2932 (1996)] is used as a test for SA-MCCI and we compare potential curves from SA-MCCI with FCI results for this system for the first three triplet states. We then demonstrate the improvement from using SA-MCCI on the dipole of the $2$ $^{1}A_{1}$ state of carbon monoxide. We then look at vertical excitations for small organic molecules up to the size of butadiene where the SA-MCCI energies and oscillator strengths are compared with CASPT2 values [M. Schreiber, M. R. Silva-Junior, S. P. A. Sauer, and W. Thiel, J. Chem. Phys., 128, 134110 (2008)]. We finally see if the SA-MCCI results for these excitation energies can be improved by using MCCIPT2 with approximate natural orbitals when the PT2 space is not onerously large.
Time-Resolved Ultrafast Transient Polarization Spectroscopy to Investigate Nonlinear Processes and Dynamics in Electronically Excited Molecules on the Femtosecond Time Scale
Equation-of-Motion Coupled-Cluster Theory based on the 4-component Dirac-Coulomb(-Gaunt) Hamiltonian. Energies for single electron detachment, attachment and electronically excited states
本文采用四分量相对论哈密顿量的单双耦合团簇运动方程（EOM-CCSD）理论计算了电离势（IP）、电子亲和势（EA）和激发能（EE）。在这项工作中，我们利用以前开发的双群的广义张量收缩计划，并扩展它，以进行张量收缩涉及非完全对称和奇数排名张量。几个近似的自旋自由和两个组件的哈密顿量也可以在此实现中访问。我们已经将这种方法应用于卤素一氧化物（XO，X= Cl，Br，I，At，Ts）物种，以评估其他一些最近的EOMCC实现的质量，其中自旋-轨道耦合的贡献已近似在不同程度上。此外，我们还研究了CH $_2$ IBr，CH $_2$ I $_2$和I $_2^-$的各种激发态（以及同种的单电子附着和脱离电子态），并与一种密切相关的多参考耦合团簇方法，即中间哈密顿Fock空间耦合团簇单、双（IHFS-CCSD）理论进行了比较.
Electronically Excited States of Vitamin B12: Benchmark Calculations Including Time-Dependent Density Functional Theory and Correlated Ab Initio Methods
Time-resolved chiral X-Ray photoelectron spectroscopy with transiently enhanced atomic site-selectivity: a Free Electron Laser investigation of electronically excited fenchone enantiomers
Modeling the electronic structures of the ground and excited states of the ytterbium atom and the ytterbium dimer: A modern quantum chemistry perspective
Leveraging configuration interaction singles for qualitative descriptions of ground and excited states: state-averaging, linear-response, and spin-projection
College of Engineering, Shibaura Institute of Technology（芝浦工业大学工程学院）；Institute for Molecular Science（分子科学研究所）；Graduate School of Engineering and Science, Shibaura Institute of Technology（芝浦工业大学理工学研究科）
Quantum self-consistent equation-of-motion method for computing molecular excitation energies, ionization potentials, and electron affinities on a quantum computer
