A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Bicyclic Systems.
A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Bicyclic Systems.
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兴奋态登山策略：双环系统的高精度能量和基准。
DOI：
10.1021/acs.jpca.1c08524
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发表时间：
2021
期刊：
影响因子：
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通讯作者：
D. Jacquemin
中科院分区：
文献类型：
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作者：
Pierre‐François Loos;D. Jacquemin
追求我们的努力，以确定高度准确的估计的相对能量的激发态的有机分子，我们调查，与耦合簇的方法，包括迭代三重（CC 3和CCSDT），垂直激发能的10个双环分子（甘菊环，苯并恶二唑，苯并噻二唑，二酮吡咯并吡咯，呋喃，酞嗪，吡咯并吡咯，喹喔啉，四硫富瓦烯，噻吩并噻吩）。总之，我们提供了aug-cc-pVTZ参考垂直激发能为91激发态这些相对较大的系统。我们使用这些参考值对各种波函数方法进行基准测试，即，CIS（D）、EOM-MP2、CC 2、CCSD、STEOM-CCSD、CCSD（T）（a）*、CCSDR（3）、CCSDT-3、ADC（2）、ADC（2.5）和ADC（3），以及CC 2和ADC（2）的一些自旋缩放变体。这些结果进行了比较，以前获得的小分子。事实证明，虽然某些方法的精度几乎不受系统大小的影响，例如，CIS（D）和CC 3，其他系统的性能会随着系统的增长而显著恶化，例如，EOM-MP2和CCSD，而其他，例如，ADC（2）和CC 2对于较大的导数变得更准确。
Pursuing our efforts to define highly accurate estimates of the relative energies of excited states in organic molecules, we investigate, with coupled-cluster methods including iterative triples (CC3 and CCSDT), the vertical excitation energies of 10 bicyclic molecules (azulene, benzoxadiazole, benzothiadiazole, diketopyrrolopyrrole, furofuran, phthalazine, pyrrolopyrrole, quinoxaline, tetrathiafulvalene, and thienothiophene). In total, we provide aug-cc-pVTZ reference vertical excitation energies for 91 excited states of these relatively large systems. We use these reference values to benchmark various wave function methods, i.e., CIS(D), EOM-MP2, CC2, CCSD, STEOM-CCSD, CCSD(T)(a)*, CCSDR(3), CCSDT-3, ADC(2), ADC(2.5), and ADC(3), as well as some spin-scaled variants of both CC2 and ADC(2). These results are compared to those obtained previously on smaller molecules. It turns out that while the accuracy of some methods is almost unaffected by system size, e.g., CIS(D) and CC3, the performance of others can significantly deteriorate as the systems grow, e.g., EOM-MP2 and CCSD, whereas others, e.g., ADC(2) and CC2, become more accurate for larger derivatives.
EOM-CC4 垂直激发能量的准确度如何？
DOI：
10.1063/5.0055994
发表时间：
2021
期刊：
The Journal of Chemical Physics
影响因子：
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作者：
Loos, Pierre-François;Matthews, Devin A.;Lipparini, Filippo;Jacquemin, Denis
通讯作者：
Jacquemin, Denis