{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,2,21]],"date-time":"2025-02-21T02:28:06Z","timestamp":1740104886661,"version":"3.37.3"},"reference-count":33,"publisher":"Wiley","issue":"10","license":[{"start":{"date-parts":[[2015,12,23]],"date-time":"2015-12-23T00:00:00Z","timestamp":1450828800000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"funder":[{"name":"Spanish Government","award":["MAT2011-25972 and MAT2014-54025-P"]},{"name":"\u201cRam\u00f3n y Cajal\u201d Fellowship (to J.R.-A.)"},{"DOI":"10.13039\/501100005774","name":"University of Barcelona","doi-asserted-by":"crossref","id":[{"id":"10.13039\/501100005774","id-type":"DOI","asserted-by":"crossref"}]},{"name":"BSC, CSUC, and Catalan DURSI","award":["2014SGR1422"]},{"name":"LabEx-Chemistry of Complex Systems (to S.V.)","award":["ANR-10-LABX-0026_CSC"]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2016,4,15]]},"abstract":"Complete active space self\u2010consistent field theory (CASSCF) calculations and subsequent second\u2010order perturbation theory treatment (CASPT2) are discussed in the evaluation of the spin\u2010states energy difference (\u0394H<\/jats:italic>elec<\/jats:sub>) of a series of seven spin crossover (SCO) compounds. The reference values have been extracted from a combination of experimental measurements and DFT\u2009+\u2009U calculations, as discussed in a recent article (Vela et al., Phys Chem Chem Phys 2015, 17, 16306). It is definitely proven that the critical IPEA parameter used in CASPT2 calculations of \u0394H<\/jats:italic>elec<\/jats:sub>, a key parameter in the design of SCO compounds, should be modified with respect to its default value of 0.25 a.u. and increased up to 0.50 a.u. The satisfactory agreement observed previously in the literature might result from an error cancellation originated in the default IPEA, which overestimates the stability of the HS state, and the erroneous atomic orbital basis set contraction of carbon atoms, which stabilizes the LS states. \u00a9 2015 Wiley Periodicals, Inc.<\/jats:p>","DOI":"10.1002\/jcc.24283","type":"journal-article","created":{"date-parts":[[2015,12,23]],"date-time":"2015-12-23T12:50:58Z","timestamp":1450875058000},"page":"947-953","source":"Crossref","is-referenced-by-count":35,"title":["On the zeroth\u2010order hamiltonian for CASPT<\/scp>2 calculations of spin crossover compounds"],"prefix":"10.1002","volume":"37","author":[{"given":"Sergi","family":"Vela","sequence":"first","affiliation":[{"name":"Laboratoire de Chimie Quantique UMR 7177, Universit\u00e9 de Strasbourg 4 rue Blaise Pascal F\u201067000 Strasbourg France"},{"name":"Departament de Qu\u00edmica F\u00edsica and IQTCUB Universitat de Barcelona Av. 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