{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,12]],"date-time":"2025-10-12T19:17:39Z","timestamp":1760296659023},"reference-count":63,"publisher":"AIP Publishing","issue":"13","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2001,4,1]]},"abstract":"<jats:p>Electron correlation effects on nuclear spin\u2013spin coupling tensors arising from core-valence interaction were investigated with ab initio calculations based on multiconfigurational self-consistent field (MCSCF) reference states, an adequate basis set, and large restricted active spaces. Calculations of first and second-row hydrides were performed to examine the effect of including the core and semicore orbitals in the active molecular orbital space. The effects of using a multireference wave function instead of a single-reference one, as well as different numbers of electrons in the virtual orbitals, were considered. In second-row hydrides, the inclusion of semicore orbitals is found to be necessary for accurate calculations of spin\u2013spin couplings involving the heavy nucleus. A smaller but nonnegligible effect is observed also for the hydrogen\u2013hydrogen coupling. Comparison is made with nuclear shielding and electric field gradient, for which the effect is considerably smaller. Recommendations for wave functions for calculations of spin\u2013spin couplings are given.<\/jats:p>","DOI":"10.1063\/1.1351881","type":"journal-article","created":{"date-parts":[[2002,7,26]],"date-time":"2002-07-26T14:16:02Z","timestamp":1027692962000},"page":"5482-5490","update-policy":"http:\/\/dx.doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":20,"title":["Effect of correlating core orbitals in calculations of nuclear spin\u2013spin couplings"],"prefix":"10.1063","volume":"114","author":[{"given":"Perttu","family":"Lantto","sequence":"first","affiliation":[{"name":"NMR Research Group, Department of Physical Sciences, P.O. Box 3000, FIN-90014\u2009University of Oulu, Finland"}]},{"given":"Juha","family":"Vaara","sequence":"additional","affiliation":[{"name":"Department of Chemistry, P.O. 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