All FCI energies
This commit is contained in:
parent
66a77fcb7b
commit
9786081284
@ -1,5 +1,5 @@
|
||||
This is BibTeX, Version 0.99d (TeX Live 2018)
|
||||
Capacity: max_strings=100000, hash_size=100000, hash_prime=85009
|
||||
This is BibTeX, Version 0.99d (TeX Live 2015/Debian)
|
||||
Capacity: max_strings=35307, hash_size=35307, hash_prime=30011
|
||||
The top-level auxiliary file: CI-F12.aux
|
||||
The style file: aipnum4-1.bst
|
||||
Reallocated singl_function (elt_size=4) to 100 items from 50.
|
||||
|
File diff suppressed because it is too large
Load Diff
Binary file not shown.
@ -319,14 +319,14 @@ The corresponding cc-pVXZ\_OPTRI auxiliary basis is used as CABS.}
|
||||
& $\infty$ & & -37.845\,0 (TOTO) \\
|
||||
\hline
|
||||
\ce{N} & D & & -54.517\,650 (FCI) \\
|
||||
(cc-pwCV$N$Z) & T & & \\
|
||||
& Q & & \\
|
||||
(cc-pwCV$N$Z) & T & & -54.567\,764 (CIPSI) \\
|
||||
& Q & & -54.581\,885 (CIPSI) \\
|
||||
& 5 & & -54.585\,926 (CIPSI) \\
|
||||
& $\infty$ & & -54.588\,917 \footnotemark[7] \\
|
||||
& $\infty$ & & -54.589\,3 (TOTO) \\
|
||||
\hline
|
||||
\ce{O} & D & & \\
|
||||
(cc-pwCV$N$Z) & T & & \\
|
||||
\ce{O} & D & & -74.946\,393 (CIPSI) \\
|
||||
(cc-pwCV$N$Z) & T & & -75.031\,607 (CIPSI) \\
|
||||
& Q & & -75.054\,737 (CIPSI) \\
|
||||
& 5 & & -75.062\,002 (CIPSI) \\
|
||||
& $\infty$ & & -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] \\
|
||||
& $\infty$ & & -99.734\,1 (TOTO) \\
|
||||
\hline
|
||||
\ce{Ne} & D & & \\
|
||||
(cc-pwCV$N$Z) & T & & \\
|
||||
& Q & & \\
|
||||
& 5 & & \\
|
||||
\ce{Ne} & D & & -128.721\,575 (CIPSI) \\
|
||||
(cc-pwCV$N$Z) & T & & -128.869\,425 (CIPSI) \\
|
||||
& Q & & -128.913\,064 (CIPSI) \\
|
||||
& 5 & & -128.927\,705 (CIPSI) \\
|
||||
& $\infty$ & & -128.937\,274 \footnotemark[7] \\
|
||||
& $\infty$ & & -128.938\,3 (TOTO) \\
|
||||
\end{tabular}
|
||||
|
Loading…
Reference in New Issue
Block a user