Response+some data
This commit is contained in:
parent
87ea0fede9
commit
4c410060d5
|
|
@ -353,7 +353,8 @@ SF-TD-M11 & $11.03$ & $10.25$ & $11.22$ & $11.12$ \\[0.1cm]
|
|||
SF-ADC(2)-s & $6.69$ & $6.98$ & $8.63$ & \\
|
||||
SF-ADC(2)-x & $8.63$ & $8.96$ &$10.37$ & \\
|
||||
SF-ADC(2.5) & $7.36$ & $7.76$ & $9.11$ & \\
|
||||
SF-ADC(3) & $8.03$ & $8.54$ & $9.58$ \\[0.1cm]
|
||||
SF-ADC(3) & $8.03$ & $8.54$ & $9.58$ \\
|
||||
\alert{SF-EOM-CCSD} & \alert{$5.86$} & \alert{$6.27$} & \alert{$7.40$} \\[0.1cm]
|
||||
CASSCF(4,4) & $6.17$ & $6.59$ & $7.38$ & $7.41$ \\
|
||||
CASPT2(4,4) & $6.56$ & $6.87$ & $7.77$ & $7.93$ \\
|
||||
SC-NEVPT2(4,4) & $7.95$ & $8.31$ & $9.23$ & $9.42$ \\
|
||||
|
|
|
|||
|
|
@ -10,10 +10,10 @@
|
|||
NotebookFileLineBreakTest
|
||||
NotebookFileLineBreakTest
|
||||
NotebookDataPosition[ 158, 7]
|
||||
NotebookDataLength[ 386938, 9514]
|
||||
NotebookOptionsPosition[ 381326, 9406]
|
||||
NotebookOutlinePosition[ 381719, 9422]
|
||||
CellTagsIndexPosition[ 381676, 9419]
|
||||
NotebookDataLength[ 388028, 9539]
|
||||
NotebookOptionsPosition[ 382416, 9431]
|
||||
NotebookOutlinePosition[ 382809, 9447]
|
||||
CellTagsIndexPosition[ 382766, 9444]
|
||||
WindowFrame->Normal*)
|
||||
|
||||
(* Beginning of Notebook Content *)
|
||||
|
|
@ -9231,8 +9231,28 @@ Cell[BoxData[
|
|||
RowBox[{"(",
|
||||
RowBox[{
|
||||
RowBox[{"-", "154.4296710032"}], "+", "154.4449428950"}], ")"}],
|
||||
"*", "627.5091809"}], ",", "\"\<\>\""}], "}"}]}],
|
||||
"\[IndentingNewLine]", "}"}]}], ";"}]}]], "Input",
|
||||
"*", "627.5091809"}], ",", "\"\<\>\""}], "}"}], ",",
|
||||
"\[IndentingNewLine]", "\[IndentingNewLine]",
|
||||
RowBox[{"(*",
|
||||
RowBox[{"SF", "-", "EOM", "-", "CCSD"}], "*)"}], "\[IndentingNewLine]",
|
||||
RowBox[{"{",
|
||||
RowBox[{"\"\<SF-EOM-CCSD\>\"", ",",
|
||||
RowBox[{
|
||||
RowBox[{"(",
|
||||
RowBox[{
|
||||
RowBox[{"-", "154.18527273"}], "+", "154.19460762"}], ")"}], "*",
|
||||
"627.5091809"}], ",",
|
||||
RowBox[{
|
||||
RowBox[{"(",
|
||||
RowBox[{
|
||||
RowBox[{"-", "154.23430801"}], "+", "154.24429788"}], ")"}], "*",
|
||||
"627.5091809"}], ",",
|
||||
RowBox[{
|
||||
RowBox[{"(",
|
||||
RowBox[{
|
||||
RowBox[{"-", "154.35946588"}], "+", "154.37125480"}], ")"}], "*",
|
||||
"627.5091809"}]}], "}"}]}], "\[IndentingNewLine]", "}"}]}],
|
||||
";"}]}]], "Input",
|
||||
CellChangeTimes->{{3.827482299721491*^9, 3.82748230564396*^9}, {
|
||||
3.8274826699629517`*^9, 3.827482682247418*^9}, {3.827824896931892*^9,
|
||||
3.827824905335404*^9}, {3.8278250114058743`*^9, 3.8278250301151133`*^9}, {
|
||||
|
|
@ -9270,9 +9290,14 @@ Cell[BoxData[
|
|||
3.8302275899525843`*^9, 3.83022759067994*^9}, {3.830227637511037*^9,
|
||||
3.830227639797657*^9}, {3.830227796192348*^9, 3.830227812945609*^9}, {
|
||||
3.8302278836137953`*^9, 3.830227932282262*^9}, 3.830228057477911*^9,
|
||||
3.8302294159571657`*^9},
|
||||
CellLabel->
|
||||
"In[232]:=",ExpressionUUID->"9cdf6e6d-a218-450a-95f8-e3b0048775a3"],
|
||||
3.8302294159571657`*^9, {3.863583832066759*^9, 3.8635838754562893`*^9}, {
|
||||
3.8635839388170643`*^9, 3.8635839403597517`*^9}, {3.863583981944269*^9,
|
||||
3.8635839870313597`*^9}, {3.8635840368313293`*^9,
|
||||
3.8635840385979633`*^9}, {3.8635844241762323`*^9, 3.863584426697816*^9}, {
|
||||
3.86358446276585*^9, 3.8635844725819597`*^9}, {3.863584536228043*^9,
|
||||
3.8635845371323233`*^9},
|
||||
3.86358457538144*^9},ExpressionUUID->"9cdf6e6d-a218-450a-95f8-\
|
||||
e3b0048775a3"],
|
||||
|
||||
Cell[CellGroupData[{
|
||||
|
||||
|
|
@ -9507,10 +9532,10 @@ Cell[356556, 8801, 3424, 79, 200, "Output",ExpressionUUID->"37fab670-976c-41e6-a
|
|||
}, Open ]],
|
||||
Cell[CellGroupData[{
|
||||
Cell[360017, 8885, 168, 3, 45, "Subsubsection",ExpressionUUID->"39bfcb3c-82e9-40f1-a609-e1fd21238104"],
|
||||
Cell[360188, 8890, 15103, 384, 1228, "Input",ExpressionUUID->"9cdf6e6d-a218-450a-95f8-e3b0048775a3"],
|
||||
Cell[360188, 8890, 16193, 409, 1312, "Input",ExpressionUUID->"9cdf6e6d-a218-450a-95f8-e3b0048775a3"],
|
||||
Cell[CellGroupData[{
|
||||
Cell[375316, 9278, 972, 20, 52, "Input",ExpressionUUID->"224e51d4-fb80-4d27-8453-1ee6ceb061d4"],
|
||||
Cell[376291, 9300, 4971, 99, 330, "Output",ExpressionUUID->"c93ef115-5cf8-4b73-b414-5465f153ebdb"]
|
||||
Cell[376406, 9303, 972, 20, 52, "Input",ExpressionUUID->"224e51d4-fb80-4d27-8453-1ee6ceb061d4"],
|
||||
Cell[377381, 9325, 4971, 99, 282, "Output",ExpressionUUID->"c93ef115-5cf8-4b73-b414-5465f153ebdb"]
|
||||
}, Open ]]
|
||||
}, Open ]]
|
||||
}, Open ]]
|
||||
|
|
|
|||
|
|
@ -113,7 +113,7 @@ There could be other interesting differences to discuss.}
|
|||
\item
|
||||
{The analysis would benefit greatly if the authors provide Head-Gordon's indices, which can be used to compare wave-functions computed by different methods in a meaningful way, as illustrated here:J. Chem. Theo. Comp. 14, 638 (2018). }
|
||||
\\
|
||||
\alert{T2: I have to check this paper...}
|
||||
\alert{T2: I have to check this paper... The authors thanks the referee for this valuable comment. Unfortunately, in order to obtain the Head-Gordon's indices for the different spin-flip methods used we would have to do all the calculations or at least for the aug-cc-pVTZ basis which will take too much time and resources. We have mentioned these indices in the text and we will definitely use them in future works.}
|
||||
|
||||
\item
|
||||
{CAS-based methods are multi-reference (and also able to treat multi-configutional wfns).
|
||||
|
|
|
|||
Loading…
Reference in New Issue