{"doi":"10.1002/jcc.27272","title":"Testing standard basis sets for direct ionizations: H<sup>+</sup> + H at <scp><i>E</i><sub>Lab</sub></scp> = 0.1–100 <scp>keV</scp>","abstract":"Abstract With the simplest‐level electron nuclear dynamics (SLEND) method, we test standard Slater‐type‐orbital/contracted‐Gaussian‐functions (STO/CGFs) basis sets for the simulation of direct ionizations (DIs), charge transfers (CTs), and target excitations (TEs) in H + + H at E Lab = 0.1–100 keV. SLEND is a time‐dependent, variational, on‐the‐fly, and nonadiabatic method that treats nuclei and electrons with classical dynamics and a Thouless single‐determinantal state, respectively. While previous tests for CTs and TEs exist, this is the first SLEND/STO/CGFs test for challenging DIs. Spin‐orbitals with negative/positive energies are treated as bound/unbound states for bound‐to‐bound (CT and TE) and bound‐to‐unbound (DI) transitions. SLEND/STO/CGFs simulations correctly reproduce all the features of DIs, CTs and TEs over all the considered impact parameters and energies. SLEND/STO/CGFs simulations correctly predict CT integrals cross‐sections (ICSs) over all the considered energies and predict satisfactory DI and TE ICSs within some energy ranges. Strategies to improve SLEND/STO/CGFs for DI predictions are discussed.","journal":"Journal of Computational Chemistry","year":2023,"id":380081,"datarank":0.0,"base_score":0.0,"endowment":0.0,"self_citation_contribution":0.0,"citation_network_contribution":0.0,"self_endowment_contribution":0.0,"citer_contribution":0.0,"corpus_percentile":null,"corpus_rank":null,"citation_count":1,"citer_count":0,"citers_with_citation_signal":0,"citers_with_endowment":0,"datacite_reuse_total":0,"is_dataset":false,"is_dataset_confidence":0.9507,"is_data_producer":false,"deposit_databanks":null,"is_oa":true,"file_count":0,"downloads":0,"has_version_chain":false,"published_date":"2023-01-01","fair_score":null,"fair_percentile":null,"algorithm_id":"datarank_citation_only_1hop_v6","ranking_scope":"data_only","authors":[{"id":517853,"name":"Jorge A. Morales","orcid":"0000-0003-0411-5481","position":1,"is_corresponding":false},{"id":966783,"name":"Hyunsik Kim","orcid":"0000-0002-7103-983X","position":0,"is_corresponding":true}],"reference_count":50,"raw_metadata":null,"created_at":"2026-07-19T01:17:00.789848Z","pmid":"38095321","pmcid":null,"fwci":null,"citation_percentile":null,"influential_citations":0,"oa_status":null,"license":null,"views":0,"total_file_size_bytes":0,"version_count":0,"fair_f":null,"fair_a":null,"fair_i":null,"fair_r":null,"fair_zscore":null,"fair_rationale":null,"fair_model":null,"fair_agent_version":null,"fair_fulltext_source":null,"fair_has_llm":null,"fair_computed_at":null,"clinical_trials":[],"software_tools":[],"db_accessions":[],"linked_datasets":[],"topics":[]}