ArticleJournal of chemical theory and computation2025
Analytical Derivatives of Symmetry-Adapted Perturbation Theory Corrections for Interaction-Induced Properties.
Article in Journal of chemical theory and computation, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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2 citing papers in PubMed.
- Symmetry-Adapted Relaxation Theory (SART): Variational Embedding for Convergent Infinite-Order Induction without Overpolarization.Journal of chemical theory and computation · 2026Article
- Noncovalent Interactions in Density Functional Theory: All the Charge Density We Do Not See.Journal of the American Chemical Society · 2025Article
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Authors and funding
4 authors.
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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.
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