Open AccessDifficulty of the evaluation of the barrier height of an open-shell transition state between closed shell minima: The case of small C4n rings
Author(s) -
Grégoire David,
Nadia Ben Amor,
Tao Zeng,
Nicolas Suaud,
Georges Trinquier,
JeanPaul Malrieu
Publication year - 2022
Publication title -
the journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/5.0090129
Subject(s) - open shell , complete active space , maxima and minima , density functional theory , wave function , perturbation theory (quantum mechanics) , chemistry , physics , atomic physics , computational chemistry , quantum mechanics , basis set , mathematical analysis , mathematics
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