{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,7]],"date-time":"2026-08-07T14:25:08Z","timestamp":1786112708305,"version":"build-2736575974"},"reference-count":101,"publisher":"AIP Publishing","issue":"5","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2026,8,7]]},"abstract":"<jats:p>We present q-vSZPs, a polarized, environment-adaptive minimal Gaussian basis set parameterized for elements Z = 1\u201386 (excluding lanthanides) and designed for efficient mean-field quantum-mechanical calculations on large molecular systems. Building on the previously introduced q-vSZP basis set, the number of primitive functions is substantially reduced while retaining the key feature of charge- and coordination-number-dependent contraction coefficients, which enable environment-dependent \u201cbreathing\u201d of the atomic orbitals. The effective atomic charges required for the basis set setup are obtained from the bond-capacity electronegativity equilibration model (EEQBC), which accurately reproduces density functional theory (DFT)-level Hirshfeld charges at negligible computational cost. Comprehensive benchmarking on the GMTKN55 database demonstrates that q-vSZPs incurs only a moderate loss in accuracy relative to q-vSZP (WTMAD-2 increase of 2.9\u00a0kcal\u22c5mol\u22121), while substantially outperforming conventional non-adaptive minimal basis sets (MBs). For non-covalent interactions, the performance even surpasses that of the double-\u03b6 def2-SVP basis set, owing to a substantially lower basis set superposition error as a consequence of the molecular optimization strategy. A non-adaptive variant using averaged charges and coordination numbers (qavg-vSZPs) is additionally provided as a drop-in minimal basis for any quantum-chemical program. For a representative 4108-atom system, q-vSZPs achieves a twofold reduction in both SCF wall time and memory consumption for DFT calculations relative to q-vSZP, placing it in the efficiency range of other MBs. The utility of q-vSZPs is further demonstrated through a mixed-basis application for the computation of the Raman spectrum of adenine in water.<\/jats:p>","DOI":"10.1063\/5.0345149","type":"journal-article","created":{"date-parts":[[2026,8,5]],"date-time":"2026-08-05T15:35:45Z","timestamp":1785944145000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":0,"title":["q-vSZPs: A polarized, adaptive minimal Gaussian basis set for the elements\n                    <i>Z<\/i>\n                    = 1\u201386 designed for efficient mean-field electronic structure calculations"],"prefix":"10.1063","volume":"165","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-9226-9944","authenticated-orcid":false,"given":"Benedikt","family":"B\u00e4dorf","sequence":"first","affiliation":[{"name":"Mulliken Center for Theoretical Chemistry, Clausius-Institut f\u00fcr Physikalische und Theoretische Chemie, Universit\u00e4t Bonn 1 , Beringstra\u00dfe 4, 53115 Bonn,","place":["Germany"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5398-4192","authenticated-orcid":false,"given":"Marcel","family":"M\u00fcller","sequence":"additional","affiliation":[{"name":"Mulliken Center for Theoretical Chemistry, Clausius-Institut f\u00fcr Physikalische und Theoretische Chemie, Universit\u00e4t Bonn 1 , Beringstra\u00dfe 4, 53115 Bonn,","place":["Germany"]},{"name":"Department of Chemistry, University of Toronto 2 , 80 St. George St., Toronto, Ontario M5S 3H6,","place":["Canada"]},{"name":"Vector Institute for Artificial Intelligence 3 , W1140-108 College St., Schwartz Reisman Innovation Campus, Toronto, Ontario M5G 0C6,","place":["Canada"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9853-0410","authenticated-orcid":false,"given":"Thomas","family":"Froitzheim","sequence":"additional","affiliation":[{"name":"Mulliken Center for Theoretical Chemistry, Clausius-Institut f\u00fcr Physikalische und Theoretische Chemie, Universit\u00e4t Bonn 1 , Beringstra\u00dfe 4, 53115 Bonn,","place":["Germany"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5844-4371","authenticated-orcid":false,"given":"Stefan","family":"Grimme","sequence":"additional","affiliation":[{"name":"Mulliken Center for Theoretical Chemistry, Clausius-Institut f\u00fcr Physikalische und Theoretische Chemie, Universit\u00e4t Bonn 1 , Beringstra\u00dfe 4, 53115 Bonn,","place":["Germany"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2026,8,5]]},"reference":[{"issue":"1","key":"2026080511353963400_c1","doi-asserted-by":"publisher","first-page":"2603140","DOI":"10.1080\/19420889.2025.2603140","article-title":"Quantum mechanics in drug design: Progress, challenges, and future frontiers","volume":"19","year":"2026","journal-title":"Commun. 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