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The merit of using the IVO-CASCI rather than complete active space self-consistent field (CASSCF) is that it is free from iterations beyond those in the initial SCF calculation and the convergence difficulties that plague CASSCF calculations with increasing size of the CAS. While IVO-CASCI describes the non-dynamical correlation, the SSMRPT scheme is a good second-order perturbative approximation to account for the rest of the correlation energy. Our IVO-SSMRPT method is instrumental in avoiding intruder states in an size-extensive manner and allows the revision of the content of wave function in the model space. It can treat model as well as real systems with predictive accuracy, as is evident from the fairly nice accordance between our estimates, and high-level theoretical results. Our estimates also corroborate well with some experimental findings.<\/jats:p>","DOI":"10.1063\/1.4975322","type":"journal-article","created":{"date-parts":[[2017,2,13]],"date-time":"2017-02-13T14:40:32Z","timestamp":1486996832000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":16,"title":["Improved virtual orbitals in state specific multireference perturbation theory for prototypes of quasidegenerate electronic structure"],"prefix":"10.1063","volume":"146","author":[{"given":"Suvonil","family":"Sinha Ray","sequence":"first","affiliation":[{"name":"Indian Institute of Engineering Science and Technology 1 Department of Chemistry, , Shibpur, Howrah 711103, India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Pradipta","family":"Ghosh","sequence":"additional","affiliation":[{"name":"Jhargram Raj College 2 Department of Chemistry, , Jhargram 721507, India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Rajat K.","family":"Chaudhuri","sequence":"additional","affiliation":[{"name":"Indian Institute of Astrophysics 3 , Bangalore 560034, India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3477-6013","authenticated-orcid":false,"given":"Sudip","family":"Chattopadhyay","sequence":"additional","affiliation":[{"name":"Indian Institute of Engineering Science and Technology 1 Department of Chemistry, , Shibpur, Howrah 711103, India"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"317","published-online":{"date-parts":[[2017,2,13]]},"reference":[{"key":"2023070122491002500_c1a","doi-asserted-by":"publisher","first-page":"433","DOI":"10.1146\/annurev.physchem.59.032607.093602","volume":"59","year":"2008","journal-title":"Annu. 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