Analytical Derivatives of Symmetry-Adapted Perturbation Theory Corrections for Interaction-Induced Properties

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.