用碎片-有效场耦合团簇微扰理论计算溶剂化激发态并应用于水中碱基的电子光谱
Computing solvated excited states using fragment-effective-field coupled-cluster perturbation theory with application to the electronic spectra of nucleobases in water
摘要：
分子片段或嵌入方法是通过将大分子系统分成小到足以使用标准技术处理的单个单元来克服电子结构理论中的可扩展性限制的强大技术。我们的小组已经开发了一个线性标度耦合团簇的碎片有效场方法，分子团簇微扰理论（MCPT），提供了一个系统的改进描述的电子波函数，并可扩展到数千个原子使用Aces 4大规模并行软件包。我们将提出一个系统的计算基准研究的小有机分子溶剂化自由能从MCPT使用各种微扰校正使用实验和大规模从头算参考值。我们也将介绍最近的工作，对几种分子晶体的相对晶格多晶型能量的多体色散和分子间电子交换的作用将进行研究。这里提出的分子溶剂和晶体系统是精心选择的，以便为碎片电子结构社区提供一个强大的测试集。
英文摘要：
Molecular fragment or embedding methods are powerful techniques for overcoming scalability limitations in electronic structure theory by dividing large molecular systems into individual units that are small enough to be treated using standard techniques. Our group has developed a linear-scaling coupled-cluster based fragment effective field method, molecular cluster perturbation theory (MCPT), that provides a systematically improvable description of the electronic wavefunction and is scalable to thousands of atoms using the Aces4 massively parallel software package. We will present a systematic computational benchmarking study of small organic molecule solvation free energies obtained from MCPT using various perturbation corrections using experimental and large-scale ab initio reference values. We will also present recent work on the relative crystal lattice polymorph energies of several molecular crystals where the roles of many-body dispersion and intermol ecular electron exchange will be investigated. The molecular solvent and crystal systems presented here are carefully chosen so as to provide a robust test set for the fragment electronic structure community.
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