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• W2562838412 abstract "This paper presents an in-depth study of the performance of multiconfigurational second-order perturbation theory (CASPT2, NEVPT2) in describing spin state energetics in first-row transition metal (TM) systems, including bare TM ions, TM ions in a field of point charges (TM/PC), and an extensive series of TM complexes, where the main focus lies on the (3s3p) correlation contribution to the relative energies of different spin states. To the best of our knowledge, this is the first systematic NEVPT2 investigation of TM spin state energetics. CASPT2 has been employed in several previous studies but was regularly found to be biased toward high spin states. The bias was attributed to a too low value of the so-called IPEA shift ϵ, an empirical correction in the CASPT2 zeroth-order Hamiltonian with a standard value of 0.25 hartree. Based on comparisons with experiment (TM ions) and calculations with the multireference configuration interaction (TM ions and TM/PC systems) and coupled-cluster (TM complexes) methods, we demonstrate in this work that standard CASPT2 works well for valence correlation and that its bias toward high-spin states is caused by an erratic description of (3s3p) correlation effects. The latter problem only occurs for spin transitions involving a ligand field (de)excitation, not in bare TM ions. At the same time the (3s3p) correlation contribution also becomes strongly ϵ dependent. The error can be reduced by increasing ϵ but only at the expense of deteriorating the CASPT2 description of valence correlation in the TM complexes. The alternative NEVPT2 method works well for bare TM and TM/PC systems, but its results for the TM complexes are disappointing, with large errors both for the valence and (3s3p) correlation contributions to the relative energies of different spin states." @default.
• W2562838412 created "2017-01-06" @default.
• W2562838412 creator A5017511441 @default.
• W2562838412 creator A5043852315 @default.
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• W2562838412 date "2017-01-09" @default.
• W2562838412 modified "2023-10-11" @default.
• W2562838412 title "Spin State Energetics in First-Row Transition Metal Complexes: Contribution of (3s3p) Correlation and Its Description by Second-Order Perturbation Theory" @default.
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• W2562838412 cites W1964563936 @default.
• W2562838412 cites W1964602687 @default.
• W2562838412 cites W1964801890 @default.
• W2562838412 cites W1965366440 @default.
• W2562838412 cites W1970926733 @default.
• W2562838412 cites W1972987768 @default.
• W2562838412 cites W1976828279 @default.
• W2562838412 cites W1982643840 @default.
• W2562838412 cites W1987856692 @default.
• W2562838412 cites W1988081692 @default.
• W2562838412 cites W1988091937 @default.
• W2562838412 cites W1989952637 @default.
• W2562838412 cites W1993550046 @default.
• W2562838412 cites W1997641598 @default.
• W2562838412 cites W1998796587 @default.
• W2562838412 cites W1999118768 @default.
• W2562838412 cites W2012778107 @default.
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• W2562838412 cites W2018937156 @default.
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• W2562838412 cites W2028594039 @default.
• W2562838412 cites W2029488626 @default.
• W2562838412 cites W2031032860 @default.
• W2562838412 cites W2035224123 @default.
• W2562838412 cites W2037365376 @default.
• W2562838412 cites W2037448068 @default.
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• W2562838412 cites W2076263093 @default.
• W2562838412 cites W2081272077 @default.
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• W2562838412 cites W2220861689 @default.
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• W2562838412 cites W2323891392 @default.
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• W2562838412 doi "https://doi.org/10.1021/acs.jctc.6b01005" @default.
• W2562838412 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/28005368" @default.
• W2562838412 hasPublicationYear "2017" @default.
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