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Pierre-Francois Loos 2022-04-01 10:01:31 +02:00
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Manuscript/CBD.tex
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@ -391,10 +391,12 @@ Overall, even with the best exchange-correlation functional, SF-TD-DFT is clearl
\alert{For the smaller active space, we have...} \alert{For the smaller active space, we have...}
Concerning the multi-reference approaches with the (12e,12o) active space, we see a difference of the order of \SI{3}{\kcalmol} through all the bases between CASSCF and the second-order variants (CASPT2 and NEVPT2). Concerning the multi-reference approaches with the (12e,12o) active space, we see a difference of the order of \SI{3}{\kcalmol} through all the bases between CASSCF and the second-order variants (CASPT2 and NEVPT2).
These differences can be explained by the well known lack of dynamical correlation at the CASSCF level. These differences can be explained by the well known lack of dynamical correlation at the CASSCF level.
The deviations between CASPT2(12,12) and NEVPT2(12,12) are much smaller with an energy difference of around \SIrange{0.1}{0.2}{\kcalmol} for all the bases. The deviations between CASPT2(12,12) and NEVPT2(12,12) are much smaller with an energy difference of around \SIrange{0.1}{0.2}{\kcalmol} for all the bases, CASPT2 being slightly more accurate than NEVPT2.
For each basis set, the CASPT2(12,12) and NEVPT2(12,12) are less than a \si{\kcalmol} away from the TBEs.
\alert{Finally the last results shown in Table \ref{tab:auto_standard} are the CC ones, for the autoisomerization barrier energy we consider the CCSD, CCSDT, CCSDTQ methods and the approximations of CCSDT and of CCSDTQ, the CC3 and the CC4 methods, respectively. \alert{Finally the last results shown in Table \ref{tab:auto_standard} are the CC ones, for the autoisomerization barrier energy we consider the CCSD, CCSDT, CCSDTQ methods and the approximations of CCSDT and of CCSDTQ, the CC3 and the CC4 methods, respectively.
We can see that the CCSD values are higher than the other CC methods with an energy difference of around \SIrange{1.05}{1.24}{\kcalmol} between the CCSD and the CCSDT methods. The CCSDT and CCSDTQ autoisomerization barrier energies are closer with \SI{0.2}{\kcalmol} of energy difference. We can see that the CCSD values are higher than the other CC methods with an energy difference of around \SIrange{1.05}{1.24}{\kcalmol} between the CCSD and the CCSDT methods.
The CCSDT and CCSDTQ autoisomerization barrier energies are closer with \SI{0.2}{\kcalmol} of energy difference.
The energy difference between the CCSDT and its approximation CC3 is about \SIrange{0.7}{0.8}{\kcalmol} for all the bases whereas the energy difference between the CCSDTQ and its approximate version CC4 is \SI{0.1}{\kcalmol}.} The energy difference between the CCSDT and its approximation CC3 is about \SIrange{0.7}{0.8}{\kcalmol} for all the bases whereas the energy difference between the CCSDTQ and its approximate version CC4 is \SI{0.1}{\kcalmol}.}