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eginer 2019-04-11 18:02:40 +02:00
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Manuscript/G2-srDFT.tex
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@ -733,7 +733,7 @@ We refer to these atomization energies as $\CBS$.
%\subsection{Convergence of the atomization energies with the WFT models }
As the exFCI calculations were converged with a precision of about 0.1 {\kcal}, we can consider these atomization energies as near-FCI values.
They will be our references for \ce{C2}, \ce{N2}, \ce{O2} and \ce{F2} in a given basis, and the results for these diatomics are reported in Table \ref{tab:diatomics}.
As one can see, the convergence of the exFCI atomization energies is, as expected, slow with respect to the basis set: chemical accuracy (error below 1 {\kcal}) is barely reached for \ce{C2}, \ce{O2} and \ce{F2} even with cc-pV5Z.
As one can see, the convergence of the exFCI atomization energies is, as expected, slow with respect to the basis set: chemical accuracy (error below 1 {\kcal}) is barely reached for \ce{C2}, \ce{O2} and \ce{F2} even with a cc-pV5Z basis set.
Also, the atomization energies are consistently underestimated, reflecting that, in a given basis, the atom is always better described than the molecule due to the larger number of interacting electron pairs in the molecular system.
A similar trend holds for CCSD(T).
%, and one can notice that the atomization energies of the CCSD(T) are always slightly underestimated with respect to the CIPSI ones, showing that the CCSD(T) ansatz is better suited for the atoms than for the molecule.