Tyrcha Bartosz, Gupta Tarun, Patkowski Konrad, Żuchowski Piotr S
Institute of Physics, Faculty of Physics, Astronomy and Informatics, Nicolaus Copernicus University in Toruń, Grudziadzka 5/7, 87-100 Toruń, Poland.
Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849, United States.
J Chem Theory Comput. 2025 May 13;21(9):4562-4578. doi: 10.1021/acs.jctc.5c00238. Epub 2025 Apr 25.
A new approach that allows for the calculation of interaction-induced properties exclusively from the properties of monomers is presented. The method is derived in the spirit of the symmetry-adapted perturbation theory (SAPT). The interaction-induced property is presented in the first order of the molecular interaction operator, including the exchange effects. Test calculations of the interaction-induced dipole moment were carried out for a number of small nonpolar and polar atomic and molecular dimers. The numerical results show that the analytical first-order corrections proposed in this paper reproduce the finite-field treatment of the first-order corrections of SAPT. Compared to supermolecular approaches, the performance of the finite-field SAPT (up to the second order) constitutes an insightful alternative for calculations of interaction-induced properties.
提出了一种新方法，该方法允许仅从单体的性质来计算相互作用诱导的性质。该方法是在对称适配微扰理论（SAPT）的精神下推导出来的。相互作用诱导的性质以分子相互作用算符的一阶形式给出，包括交换效应。对一些小的非极性和极性原子及分子二聚体进行了相互作用诱导偶极矩的测试计算。数值结果表明，本文提出的解析一阶修正能够重现SAPT一阶修正的有限场处理。与超分子方法相比，有限场SAPT（直至二阶）的性能为相互作用诱导性质的计算提供了一种有见地的替代方法。
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