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• W3136357474 startingPage "113230" @default.
• W3136357474 abstract "The three lowest spin states (S = 0,1,2) of Li13+ are investigated using density functional theory (DFT) and benchmark CASSCF and CASPT2 with a couple of Dunning's cc-pVnZ basis sets. Full CASSCF(12,12)/cc-pVDZ geometry optimizations were done using optimized PBE0 structures. Since 12 electrons in 12 active orbitals span the complete active valence space, the present CASPT2/cc-pVTZ results provide benchmarks for this cationic cluster. The CASPT2(12,12)/cc-pVTZ lowest energy structures are a centered-squared antiprism singlet (S = 0) and a quintet (S = 2) icosahedron lying 3.4 kcal/mol above the former. The lowest triplet lies 5.6 kcal/mol above the singlet ground state and all the spin states have a rather strong multireference character. The dynamical behavior of this floppy cluster actually precludes the identification of a dominant structure for Li13+. Prediction of molecular properties is found to be very sensitive both to the electronic correlation treatment and the basis set used." @default.
• W3136357474 created "2021-03-29" @default.
• W3136357474 creator A5005720768 @default.
• W3136357474 creator A5071621270 @default.
• W3136357474 date "2021-06-01" @default.
• W3136357474 modified "2023-10-17" @default.
• W3136357474 title "On the structure of the lowest spin states of <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML altimg=si1.svg><mml:msubsup><mml:mrow><mml:mi mathvariant=normal>L</mml:mi><mml:mi mathvariant=normal>i</mml:mi></mml:mrow><mml:mrow><mml:mn>13</mml:mn></mml:mrow><mml:mo>+</mml:mo></mml:msubsup></mml:math>. Hybrid DFT vs. benchmark CASSCF-CASPT2 studies" @default.
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• W3136357474 doi "https://doi.org/10.1016/j.comptc.2021.113230" @default.
• W3136357474 hasPublicationYear "2021" @default.
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