{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,12,5]],"date-time":"2025-12-05T15:22:11Z","timestamp":1764948131376,"version":"3.46.0"},"reference-count":50,"publisher":"Wiley","issue":"31","license":[{"start":{"date-parts":[[2025,12,2]],"date-time":"2025-12-02T00:00:00Z","timestamp":1764633600000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"funder":[{"DOI":"10.13039\/501100001843","name":"Science and Engineering Research Board","doi-asserted-by":"publisher","award":["ANRF\/ECRG\/2024\/002086\/CS"],"award-info":[{"award-number":["ANRF\/ECRG\/2024\/002086\/CS"]}],"id":[{"id":"10.13039\/501100001843","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100021115","name":"Indian Institute of Technology Jammu","doi-asserted-by":"publisher","award":["SGT\u2010100110"],"award-info":[{"award-number":["SGT\u2010100110"]}],"id":[{"id":"10.13039\/100021115","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2025,12,5]]},"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>\n                    We present fragmentation\u2010based MP2 and CCSD(T)\u2010level energetic calculations on naturally occurring clathrates encapsulating gas molecules CO, CH, and HS, within a 20\u2010water cage. These calculations are followed by the computation and analysis of their vibrational infrared (IR) spectra. High\u2010accuracy single\u2010point energy evaluations at the MP2 and CCSD(T) levels using the aug\u2010cc\u2010pVNZ basis sets (\n                    <jats:italic>N<\/jats:italic>\n                    \u2009=\u2009T, Q, 5), involving 6200 basis functions are performed on a desktop workstation with 16 cores, demonstrating the practical feasibility of such demanding computations. To the best of our knowledge, this work reports, for the first time, the complete basis set (CBS) limit at the CCSD(T) level for a system of this size. Our efficient and scalable in\u2010house developed fragment\u2010based algorithms, REAlgo and CIC, enable high\u2010level correlated calculations with large basis sets, opening new avenues for the exploration of intermolecular interactions in complex molecular clusters.\n                  <\/jats:p>","DOI":"10.1002\/jcc.70260","type":"journal-article","created":{"date-parts":[[2025,12,3]],"date-time":"2025-12-03T07:30:33Z","timestamp":1764747033000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Efficient High\u2010Level Quantum Chemical Exploration of Clathrate Hydrates via Fragmentation"],"prefix":"10.1002","volume":"46","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-5191-9223","authenticated-orcid":false,"given":"Subodh S.","family":"Khire","sequence":"first","affiliation":[{"name":"RIKEN Center for Computational Science  Kobe 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