{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,12,2]],"date-time":"2025-12-02T07:03:51Z","timestamp":1764659031262,"version":"3.46.0"},"reference-count":37,"publisher":"Wiley","issue":"8","license":[{"start":{"date-parts":[[2025,3,26]],"date-time":"2025-03-26T00:00:00Z","timestamp":1742947200000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"funder":[{"DOI":"10.13039\/501100005357","name":"Agent\u00fara na Podporu V\u00fdskumu a V\u00fdvoja","doi-asserted-by":"publisher","award":["APVV\u201021\u20100497","APVV\u201021\u20100503"],"award-info":[{"award-number":["APVV\u201021\u20100497","APVV\u201021\u20100503"]}],"id":[{"id":"10.13039\/501100005357","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":[[2025,3,30]]},"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>Some years ago, we proved that Variational Coupled Cluster Singles (VCCS) theory can be effectively used to solve the independent particle model, which gave rise to a diagonalization\u2010free self\u2010consistent\u2010field approach. The resulting formulation enables a solution with \u201ca priori\u201d localized orbitals. In the current contribution, we have explored this still unexplored possibility. Starting molecular orbitals were either localized using the Pipek\u2010Mezey procedure or via an incomplete Cholesky decomposition of the density matrix. The Hartree\u2010Fock solution was obtained within a VCCS iterative procedure, with the starting localized molecular orbitals used for the creation of the reference and the singly excited determinants. The same localized basis was kept in each iteration. For a series of medium\u2010sized molecules, we have investigated the convergence behavior of the iterative procedure together with the sparsity of the single\u2010excitation amplitude vector and the corresponding density matrix expressed in the localized basis.<\/jats:p>","DOI":"10.1002\/jcc.70075","type":"journal-article","created":{"date-parts":[[2025,3,29]],"date-time":"2025-03-29T01:20:22Z","timestamp":1743211222000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Is It Worth Running the Hartree\u2010Fock Calculations With Localized Molecular Orbitals Within the Framework of\u00a0Variational Coupled Cluster Singles Theory?"],"prefix":"10.1002","volume":"46","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-7066-0392","authenticated-orcid":false,"given":"J\u00e1n","family":"\u0160imunek","sequence":"first","affiliation":[{"name":"Department of Inorganic Chemistry, Faculty of Natural Sciences Comenius 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