{"paper":{"title":"Configuration Interaction Singles with Spin-Orbit Coupling: Constructing Spin-Adiabatic States and Their Analytical Nuclear Gradients","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"physics.chem-ph","authors_text":"Evgeny Epifanovsky, Gregory Medders, Joseph E. Subotnik, Nicole Bellonzi","submitted_at":"2018-06-20T16:33:23Z","abstract_excerpt":"For future use in modeling photoexcited dynamics and intersystem crossing, we calculate spin-adiabatic states and their analytical nuclear gradients within CIS the- ory. These energies and forces should be immediately useful for surface hopping dynamics, which are natural within an adiabatic framework. The resulting code has been implemented within the Q-Chem software and preliminary results suggest that the additional cost of including SOC within the singles-singles block is not large."},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1806.07835","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"}