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Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/CBD

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EnzoMonino 2022-06-07 15:48:41 +02:00
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Manuscript/CBD.tex
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@ -187,9 +187,9 @@ Here, we have performed CC calculations using various codes.
Typically, CCSD, CCSDT, and CCSDTQ as well as CC3 and CC4 calculations are achieved with CFOUR, \cite{Matthews_2020} with which only singlet excited states can be computed (except for CCSD). Typically, CCSD, CCSDT, and CCSDTQ as well as CC3 and CC4 calculations are achieved with CFOUR, \cite{Matthews_2020} with which only singlet excited states can be computed (except for CCSD).
In some cases, we have also computed (singlet and triplet) excitation energies and properties (such as the percentage of single excitations involved in a given transition, namely $\%T_1$) at the CC3 level with DALTON \cite{Aidas_2014} and at the CCSDT level with MRCC. \cite{mrcc} In some cases, we have also computed (singlet and triplet) excitation energies and properties (such as the percentage of single excitations involved in a given transition, namely $\%T_1$) at the CC3 level with DALTON \cite{Aidas_2014} and at the CCSDT level with MRCC. \cite{mrcc}
To avoid having to perform multi-reference CC calculations or high-level CC calculations in the restricted open-shell or unrestricted formalisms, it is worth mentioning that, for the {\Dfour} arrangement, we have considered the lowest \textit{closed-shell} singlet state {\Aoneg} as reference. To avoid having to perform multi-reference CC calculations or high-level CC calculations in the restricted open-shell or unrestricted formalisms, it is worth mentioning that, for the {\Dfour} arrangement, we have considered the lowest \textit{closed-shell} \alert{singlet state of {$A_g$} symmetry} as reference.
Hence, the open-shell ground state, {\sBoneg}, and the {\Btwog} state appear as a de-excitation and an excitation, respectively. Hence, the open-shell ground state, {\sBoneg}, and the {\Btwog} state appear as a de-excitation and an excitation, respectively.
With respect to {\Aoneg}, {\sBoneg} has a dominant double excitation character, while {\Btwog} has a dominant single excitation character, hence their contrasting convergence behaviors with respect to the order of the CC expansion (see below). With respect to \alert{this closed-shell reference}, {\sBoneg} has a dominant double excitation character, while {\Btwog} has a dominant single excitation character, hence their contrasting convergence behaviors with respect to the order of the CC expansion (see below).
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