{"total":11,"items":[{"citing_arxiv_id":"2606.13243","ref_index":12,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Excited-state Properties Beyond the Excitation Energy from Orbital-Optimized Density Functional Calculations II: Absorption Spectra","primary_cat":"physics.chem-ph","submitted_at":"2026-06-11T11:56:03+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":6.0,"formal_verification":"none","one_line_summary":"Orbital-optimized DFT with extended Löwdin formalism qualitatively reproduces multireference absorption spectra for single-determinant states but shows discrepancies for multi-configurational ones, with no systematic gain from exact exchange or self-interaction correction.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2606.12272","ref_index":12,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Excited-state Properties Beyond the Excitation Energy from Orbital-Optimized Density Functional Calculations I: Dipole Moments of Rydberg States","primary_cat":"physics.chem-ph","submitted_at":"2026-06-10T16:13:44+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":5.0,"formal_verification":"none","one_line_summary":"Plane-wave OO-DFT reveals that single-augmented atomic basis sets produce inaccurate dipole moments for Rydberg states despite accurate excitation energies, with PBE0 giving the best agreement to higher-level references among tested functionals.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2605.22543","ref_index":158,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"pANO-F12: An atomic natural orbital-inspired route to more compact basis sets for F12 explicitly correlated methods","primary_cat":"physics.chem-ph","submitted_at":"2026-05-21T14:27:32+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":6.0,"formal_verification":"none","one_line_summary":"Develops pseudo-atomic natural orbital (pANO) basis sets for F12 calculations that match cc-pVnZ-F12 quality at smaller sizes with familiar shell structure.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2605.20556","ref_index":47,"ref_count":2,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Double Electron Attachment and Double Ionization Potential Equation-of-Motion Coupled-Cluster Approaches with Full and Active-Space Treatments of 4-Particle-2-Hole and 4-Hole-2-Particle Excitations and Three-Body Clusters","primary_cat":"physics.chem-ph","submitted_at":"2026-05-19T23:17:00+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":5.0,"formal_verification":"none","one_line_summary":"Active-space DEA-EOMCCSDT(4p-2h) and DIP-EOMCCSDT(4h-2p) methods match full high-level results for methylene, trimethylenemethane singlet-triplet gap, and DIPs of 23 atoms/molecules at reduced cost.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2605.19874","ref_index":41,"ref_count":2,"confidence":0.88,"is_internal_anchor":false,"paper_title":"FNO-CCSDTQ(5)$_\\Lambda$ as an economical alternative for connected quintuple excitations contributions in coupled cluster thermochemistry","primary_cat":"physics.chem-ph","submitted_at":"2026-05-19T14:05:18+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":5.0,"formal_verification":"none","one_line_summary":"FNO truncation at 0.0025-0.001 cutoffs plus extrapolation from {0.005,0.0025} approximates quintuple contributions in CCSDTQ(5) for thermochemistry, with slower convergence for second-row compounds.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2605.19860","ref_index":44,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"A new open-shell CCSDTQ implementation and its application to the basis set convergence of post-CCSDT(Q) corrections in computational thermochemistry","primary_cat":"physics.chem-ph","submitted_at":"2026-05-19T13:51:31+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":7.0,"formal_verification":"none","one_line_summary":"New open-shell CCSDTQ implementation in CFOUR applied to basis set convergence of post-CCSDT(Q) corrections on W4-08 dataset, yielding good agreement for ozone electron affinity.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2605.13308","ref_index":211,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Fizzy water ice in space: CO$_2$ adsorption, binding energies and its fate in a protoplanetary disk","primary_cat":"astro-ph.EP","submitted_at":"2026-05-13T10:21:50+00:00","verdict":"CONDITIONAL","verdict_confidence":"LOW","novelty_score":6.0,"formal_verification":"none","one_line_summary":"CO2 binding energies on water ice follow a bimodal Gaussian distribution that significantly extends the gaseous CO2 fraction in protoplanetary disks.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2605.08494","ref_index":164,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"On the existence of distinct equilibrium configurations under orienting external electric fields","primary_cat":"physics.chem-ph","submitted_at":"2026-05-08T21:15:08+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":6.0,"formal_verification":"none","one_line_summary":"Molecules can form distinct equilibrium configurations called directomers under orienting electric fields by exploiting polarizability, leading to unique electronic and nuclear states in low-lying excited states.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2604.10487","ref_index":106,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"CovAngelo: A hybrid quantum-classical computing platform for accurate and scalable drug discovery","primary_cat":"physics.chem-ph","submitted_at":"2026-04-12T06:42:33+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":4.0,"formal_verification":"none","one_line_summary":"CovAngelo implements a QM/QM/MM embedding model using quantum-information metrics to compute reaction energy profiles and barriers for covalent drug binding at lower cost than conventional methods, demonstrated on zanubrutinib to BTK.","context_count":1,"top_context_role":"method","top_context_polarity":"use_method","context_text":"\"Quantum chemical methods for modeling covalent modification of biological thiols\". In:J. Comput. Chem.41.5 (2020), pp. 427-438. doi: 10.1002/jcc.26064. [105] T. H. Dunning. \"Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen\". In:J. Chem. Phys.90.2 (1989), pp. 1007-1023.doi: 10.1063/1.456153. [106] R. A. Kendall, T. H. Dunning, and R. J. Harrison. \"Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions\". In:J. Chem. Phys.96.9 (1992), pp. 6796-6806.doi: 10.1063/1.462569. [107] D. E. Woon and T. H. Dunning. \"Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon\"."},{"citing_arxiv_id":"2511.13677","ref_index":40,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Open-shell frozen natural orbital approach for quantum eigensolvers","primary_cat":"physics.chem-ph","submitted_at":"2025-11-17T18:32:03+00:00","verdict":"UNVERDICTED","verdict_confidence":"LOW","novelty_score":6.0,"formal_verification":"none","one_line_summary":"ZAPT2 frozen natural orbitals reduce virtual space for systematic convergence of open-shell T1-S0 gaps in CASCI and iQCC quantum eigensolvers, demonstrated on H2O2, O2, CH2 and Ir(ppy)3.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null},{"citing_arxiv_id":"2507.02160","ref_index":89,"ref_count":1,"confidence":0.88,"is_internal_anchor":false,"paper_title":"Fully Analytic Nuclear Gradients for the Bethe--Salpeter Equation","primary_cat":"physics.chem-ph","submitted_at":"2025-07-02T21:34:09+00:00","verdict":"CONDITIONAL","verdict_confidence":"MODERATE","novelty_score":8.0,"formal_verification":"none","one_line_summary":"First analytic nuclear gradients derived and implemented for BSE@G0W0, validated on excited-state geometries and adiabatic energies against wavefunction benchmarks.","context_count":0,"top_context_role":null,"top_context_polarity":null,"context_text":null}],"limit":50,"offset":0}