Title: Analytical Derivatives of Symmetry-Adapted Perturbation Theory Corrections for Interaction-Induced Properties
Authors: Bartosz Tyrcha, Tarun Gupta, Konrad Patkowski, Piotr S. Żuchowski
Date: 2025-04-25
Working Group: WG1
Grant Period: GP3
Grant Period Goal (number): GAPG-2/WG1
Covered deliverables from the MoU (number): 1.7.3, 1.5.3
Countries involved: Poland, USA
Number of female/young/ITC coauthors: 0/2/3
Is the publication open access?: Yes
Is the publication co-lead by a YRI?: Yes
Abstract: 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.
