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Chem. Phys. 157, 074106 (2022)] that the propagator (P), step size (S) and total time (T) required by real\u2010time time\u2010dependent density functional theory (RT\u2010TDDFT) simulation of X\u2010ray absorptions (XAS) can be determined automatically (Auto) for whatever chemical systems described by whatever electronic Hamiltonians and basis sets, by making use only of the ground\u2010state Kohn\u2013Sham core orbital energies. The AutoPST algorithm is improved here in two aspects: (1) a universal bivariate linear relation is established for accurate predication of the time steps for both \u2010 and \u2010edge XAS of any desired spectral accuracy; (2) an automated orbital selection scheme is introduced to pick up only those \u201cactive\u201d core and virtual canonical molecular orbitals (CMO), thereby extending AutoPST to AutoSTOP. Such orbital selection is particularly necessary when an uncontracted basis set is used, which generates many high\u2010lying CMOs that have no contributions to near\u2010edge XAS but render the time step exceedingly small. The ratio of the number of active CMOs over the total number of CMOs decreases quickly as the increase of molecular size, thereby ensuring computational efficiency. It is also shown that both singlet and triplet core excited states of a closed\u2010shell system can be obtained by RT\u2010TDDFT with a weak spin\u2010dependent external field. Spin\u2010orbit couplings between the so\u2010obtained singlet and triplet states can then readily be calculated to obtain the  and  spectra. Finally, the linearized variant of RT\u2010TDDFT is briefly discussed.<\/jats:p>","DOI":"10.1002\/jcc.70447","type":"journal-article","created":{"date-parts":[[2026,6,22]],"date-time":"2026-06-22T04:37:53Z","timestamp":1782103073000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["AutoSTOP\u2010RT\u2010TDDFT: Adaptive and Selected Real\u2010Time Time\u2010Dependent Density Functional Theory for Simulation of X\u2010Ray Absorptions"],"prefix":"10.1002","volume":"47","author":[{"given":"Linfeng","family":"Ye","sequence":"first","affiliation":[{"name":"Qingdao Institute for Theoretical and Computational Sciences, Center for Optical Research and Engineering Shandong University  Qingdao Shandong China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hao","family":"Wang","sequence":"additional","affiliation":[{"name":"Qingdao Institute for Theoretical and Computational Sciences, Center for Optical 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