{"paper":{"title":"Dispersion energy of symmetry-adapted perturbation theory from explicitly correlated F12 approach","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"physics.chem-ph","authors_text":"Michal Przybytek","submitted_at":"2018-05-13T18:57:58Z","abstract_excerpt":"Methods of the explicitly correlated F12 approach are applied to the problem of calculating the uncoupled second-order dispersion energy in symmetry-adapted perturbation theory. The accuracy of the new method is tested for noncovalently bound complexes from the A24 data set [J. \\v{R}ez\\'{a}\\v{c} and P. Hobza, J. Chem. Theory Comput. 9, 2151 (2013)] using standard orbital basis sets aug-cc-pV$X$Z supplemented with auxiliary aug-cc-pV$X$Z_OPTRI sets. For near equilibrium geometries, it is possible to recover the dispersion energy with average relative errors consistently smaller than 0.1% (with "},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1805.04926","kind":"arxiv","version":1},"verdict":{"id":null,"model_set":{},"created_at":null,"strongest_claim":"","one_line_summary":"","pipeline_version":null,"weakest_assumption":"","pith_extraction_headline":""},"references":{"count":0,"sample":[],"resolved_work":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","internal_anchors":0},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"}