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With substantial extensions and upgrades, the new nast 2.0 release enables the calculations of (1) rate constants for spin-dependent reactions in an external magnetic field, (2) Marcus\u2013Levich\u2013Jortner rate constants with a new mlj program for complex open-shell systems, (3) Huang\u2013Rhys factors and reorganization energies with a new vib tool, (4) Wigner and Eckart quantum tunneling correction coefficients, (5) minimum energy crossing points with a new pymecp program interfaced with the orca electronic structure package, (6) effective Hessian with the q-chem and orca packages, (7) intrinsic reaction coordinate fits with the orca package for more advanced nast calculations with the Zhu\u2013Nakamura transition probabilities, and (8) transition probabilities and rate constants with integration step-size control. Together, these capabilities significantly enhance the applicability of nast for studying the kinetics of spin-dependent processes even in complex open-shell systems. This paper describes the objectives and applications of the new capabilities illustrated with numerical examples. nast is an open-source software package and is available free of charge.<\/jats:p>","DOI":"10.1021\/acsomega.6c07270","type":"journal-article","created":{"date-parts":[[2026,9,20]],"date-time":"2026-09-20T15:01:46Z","timestamp":1789916506000},"page":"59936-59945","source":"Crossref","is-referenced-by-count":0,"title":["NAST 2.0: Magnetic\nField Effects and Marcus\u2013Levich\u2013Jortner\nTheory for Complex Open-Shell Systems"],"prefix":"10.1021","volume":"11","author":[{"given":"Ilya D.","family":"Dergachev","sequence":"first","affiliation":[{"name":"New York University , , , ,","place":["New York City, New York, United States, 10003"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Vsevolod D.","family":"Dergachev","sequence":"additional","affiliation":[{"name":"University of Nevada, Reno , , , ,","place":["Reno, Nevada, United States, 89557-0216"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mitra","family":"Rooein","sequence":"additional","affiliation":[{"name":"Uppsala University , , ,","place":["Uppsala, Sweden, 75123"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yash H.","family":"Patel","sequence":"additional","affiliation":[{"name":"New York University , , , ,","place":["New York City, New York, United States, 10003"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Philip S.","family":"Weiss","sequence":"additional","affiliation":[{"name":"New York University , , , ,","place":["New York City, New York, United States, 10003"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6412-0237","authenticated-orcid":true,"given":"Claudia E.","family":"Avalos","sequence":"additional","affiliation":[{"name":"New York University , , , ,","place":["New York City, New York, United States, 10003"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8301-3891","authenticated-orcid":true,"given":"Sergey A.","family":"Varganov","sequence":"additional","affiliation":[{"name":"University of Nevada, Reno , , , ,","place":["Reno, Nevada, United States, 89557-0216"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,20]]},"reference":[{"key":"2026100610502516900_cit1","doi-asserted-by":"publisher","first-page":"4778","DOI":"10.1021\/j100327a043","article-title":"Nonadiabatic unimolecular reactions. 1. 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