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All FCI energies

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Anthony Scemama 2019-03-21 16:59:51 +01:00
parent 66a77fcb7b
commit 9786081284
4 changed files with 476 additions and 598 deletions
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4
Manuscript/CI-F12.blg
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@ -1,5 +1,5 @@
This is BibTeX, Version 0.99d (TeX Live 2018) This is BibTeX, Version 0.99d (TeX Live 2015/Debian)
Capacity: max_strings=100000, hash_size=100000, hash_prime=85009 Capacity: max_strings=35307, hash_size=35307, hash_prime=30011
The top-level auxiliary file: CI-F12.aux The top-level auxiliary file: CI-F12.aux
The style file: aipnum4-1.bst The style file: aipnum4-1.bst
Reallocated singl_function (elt_size=4) to 100 items from 50. Reallocated singl_function (elt_size=4) to 100 items from 50.

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Manuscript/CI-F12.tex
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@ -319,14 +319,14 @@ The corresponding cc-pVXZ\_OPTRI auxiliary basis is used as CABS.}
& $\infty$ & & -37.845\,0 (TOTO) \\ & $\infty$ & & -37.845\,0 (TOTO) \\
\hline \hline
\ce{N} & D & & -54.517\,650 (FCI) \\ \ce{N} & D & & -54.517\,650 (FCI) \\
(cc-pwCV$N$Z) & T & & \\ (cc-pwCV$N$Z) & T & & -54.567\,764 (CIPSI) \\
& Q & & \\ & Q & & -54.581\,885 (CIPSI) \\
& 5 & & -54.585\,926 (CIPSI) \\ & 5 & & -54.585\,926 (CIPSI) \\
& $\infty$ & & -54.588\,917 \footnotemark[7] \\ & $\infty$ & & -54.588\,917 \footnotemark[7] \\
& $\infty$ & & -54.589\,3 (TOTO) \\ & $\infty$ & & -54.589\,3 (TOTO) \\
\hline \hline
\ce{O} & D & & \\ \ce{O} & D & & -74.946\,393 (CIPSI) \\
(cc-pwCV$N$Z) & T & & \\ (cc-pwCV$N$Z) & T & & -75.031\,607 (CIPSI) \\
& Q & & -75.054\,737 (CIPSI) \\ & Q & & -75.054\,737 (CIPSI) \\
& 5 & & -75.062\,002 (CIPSI) \\ & 5 & & -75.062\,002 (CIPSI) \\
& $\infty$ & & -75.066\,892 \footnotemark[7] \\ & $\infty$ & & -75.066\,892 \footnotemark[7] \\
@ -339,10 +339,10 @@ The corresponding cc-pVXZ\_OPTRI auxiliary basis is used as CABS.}
& $\infty$ & & -99.733\,424 \footnotemark[7] \\ & $\infty$ & & -99.733\,424 \footnotemark[7] \\
& $\infty$ & & -99.734\,1 (TOTO) \\ & $\infty$ & & -99.734\,1 (TOTO) \\
\hline \hline
\ce{Ne} & D & & \\ \ce{Ne} & D & & -128.721\,575 (CIPSI) \\
(cc-pwCV$N$Z) & T & & \\ (cc-pwCV$N$Z) & T & & -128.869\,425 (CIPSI) \\
& Q & & \\ & Q & & -128.913\,064 (CIPSI) \\
& 5 & & \\ & 5 & & -128.927\,705 (CIPSI) \\
& $\infty$ & & -128.937\,274 \footnotemark[7] \\ & $\infty$ & & -128.937\,274 \footnotemark[7] \\
& $\infty$ & & -128.938\,3 (TOTO) \\ & $\infty$ & & -128.938\,3 (TOTO) \\
\end{tabular} \end{tabular}