{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,6]],"date-time":"2026-03-06T23:51:58Z","timestamp":1772841118909,"version":"3.50.1"},"reference-count":96,"publisher":"AIP Publishing","issue":"1","funder":[{"DOI":"10.13039\/501100001501","name":"University Grants Commission","doi-asserted-by":"publisher","award":["20\/12\/2015(ii)EU-V"],"award-info":[{"award-number":["20\/12\/2015(ii)EU-V"]}],"id":[{"id":"10.13039\/501100001501","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001412","name":"Council of Scientific and Industrial Research, India","doi-asserted-by":"publisher","award":["09\/080(1031)\/2016-EMR-I"],"award-info":[{"award-number":["09\/080(1031)\/2016-EMR-I"]}],"id":[{"id":"10.13039\/501100001412","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2021,7,7]]},"abstract":"<jats:p>The Unitary Group Adapted State-Specific Multi-Reference Perturbation Theory (UGA-SSMRPT2) developed by Mukherjee et al. [J. Comput. Chem. 36, 670 (2015)] has successfully realized the goal of studying bond dissociation in a numerically stable, spin-preserving, and size-consistent manner. We explore and analyze here the efficacy of the UGA-SSMRPT2 theory in the description of the avoided crossings and interlacings between a manifold of potential energy curves for states belonging to the same space-spin symmetry. Three different aspects of UGA-SSMRPT2 have been studied: (a) We introduce and develop the most rigorous version of UGA-SSMRPT2 that emerges from the rigorous version of UGA-SSMRCC utilizing a linearly independent virtual manifold; we call this the \u201cprojection\u201d version of UGA-SSMRPT2 (UGA-SSMRPT2 scheme P). We compare and contrast this approach with our earlier formulation that used extra sufficiency conditions via amplitude equations (UGA-SSMRPT2 scheme A). (b) We present the results for a variety of electronic states of a set of molecules, which display the striking accuracy of both the two versions of UGA-SSMRPT2 with respect to three different situations involving weakly avoided crossings, moderate\/strongly avoided crossings, and interlacing in a manifold of potential energy curves (PECs) of the same symmetry. Accuracy of our results has been benchmarked against IC-MRCISD + Q. (c) For weakly avoided crossing between states displaying differently charged sectors around the crossing region, the insufficient inclusion of state-specific orbital relaxation and the absence of dynamic correlation induced by orbital relaxation in the first order wavefunction for a second order perturbative theory lead to an artifact of double crossing between the pair of PECs.<\/jats:p>","DOI":"10.1063\/5.0054731","type":"journal-article","created":{"date-parts":[[2021,7,1]],"date-time":"2021-07-01T12:38:09Z","timestamp":1625143089000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":4,"title":["Exploration of interlacing and avoided crossings in a manifold of potential energy curves by a unitary group adapted state specific multi-reference perturbation theory (UGA-SSMRPT)"],"prefix":"10.1063","volume":"155","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-7666-6330","authenticated-orcid":false,"given":"Dibyajyoti","family":"Chakravarti","sequence":"first","affiliation":[{"name":"School of Chemical Sciences, Indian Association for the Cultivation of Science 1 , Kolkata, India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Koustav","family":"Hazra","sequence":"additional","affiliation":[{"name":"School of Chemical Sciences, Indian Association for the Cultivation of Science 1 , Kolkata, India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Riya","family":"Kayal","sequence":"additional","affiliation":[{"name":"School of Chemical Sciences, Indian Association for the Cultivation of Science 1 , Kolkata, India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8731-3960","authenticated-orcid":false,"given":"Sudip","family":"Sasmal","sequence":"additional","affiliation":[{"name":"Physikalisch-Chemisches Institut, Universit\u00e4t Heidelberg 2 , Heidelberg, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0943-5871","authenticated-orcid":false,"given":"Debashis","family":"Mukherjee","sequence":"additional","affiliation":[{"name":"Centre for Quantum Engineering, Research, and Education (CQuERE), TCG-CREST 3 , Kolkata, India"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"317","published-online":{"date-parts":[[2021,7,1]]},"reference":[{"key":"2023070116392107600_c1","doi-asserted-by":"publisher","first-page":"182","DOI":"10.1021\/cr2001417","volume":"112","year":"2012","journal-title":"Chem. 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