黑箱型振转方法与特制方法的性能比较：甲烷-水二聚体的实例研究
Performance of a black-box-type rovibrational method in comparison with a tailor-made approach: case study for the methane-water dimer
摘要：
目前的工作打算加入和响应优秀的和彻底记录的振转研究[X。G. Wang和T.小卡林顿J.Chem.Phys.154，124112（2021）]，其使用了针对具有分析二聚体哈密顿量和包括Wigner $D$函数的非乘积基组的松软二聚体定制的方法。在目前的工作中，GENIUSH黑盒型振转方法可以接近的性能的软盘甲烷-水二聚体的例子量身定制的计算。振转跃迁能量和强度得到的黑盒型计算与“只有”2-3倍大的基组大小和一个很好的数值协议相比，更有效的量身定制的方法。
英文摘要：
The present work intends to join and respond to the excellent and thoroughly documented rovibrational study of [X.-G. Wang and T. Carrington, Jr., J. Chem. Phys. 154, 124112 (2021)] that used an approach tailored for floppy dimers with an analytic dimer Hamiltonian and a non-product basis set including Wigner $D$ functions. It is shown in the present work that the GENIUSH black-box-type rovibrational method can approach the performance of the tailor-made computation for the example of the floppy methane-water dimer. Rovibrational transition energies and intensities are obtained in the black-box-type computation with `only' 2-3 times larger basis set sizes and in an excellent numerical agreement in comparison with the more efficient tailor-made approach.
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