loos/CBD
1
0
Fork 0
Code Issues Pull Requests Projects Releases Wiki Activity

Last data Denis

Browse Source
This commit is contained in:
Pierre-Francois Loos 2021-03-29 13:22:29 +02:00
parent 5ce348d995
commit 43c7fa3757
1 changed files with 21 additions and 16 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

37
Notebooks/CBD.nb
View File

@ -10,10 +10,10 @@
NotebookFileLineBreakTest
NotebookFileLineBreakTest
NotebookDataPosition[ 158, 7]
NotebookDataLength[ 237978, 5767]
NotebookOptionsPosition[ 233174, 5672]
NotebookOutlinePosition[ 233568, 5688]
CellTagsIndexPosition[ 233525, 5685]
NotebookDataLength[ 238180, 5772]
NotebookOptionsPosition[ 233376, 5677]
NotebookOutlinePosition[ 233770, 5693]
CellTagsIndexPosition[ 233727, 5690]
WindowFrame->Normal*)
(* Beginning of Notebook Content *)
@ -4801,6 +4801,10 @@ Cell[BoxData[
RowBox[{
"\"\<CC4\>\"", ",", "\"\<6-31+G(d)\>\"", ",", "\"\<\>\"", ",", "1.604",
",", "2.121"}], "}"}], ",", "\[IndentingNewLine]",
RowBox[{"{",
RowBox[{
"\"\<\>\"", ",", "\"\<aug-cc-pVDZ\>\"", ",", "\"\<\>\"", ",", "1.539",
",", "1.934"}], "}"}], ",", "\[IndentingNewLine]",
RowBox[{"(*", " ", "CCSDTQ", " ", "*)"}], "\[IndentingNewLine]",
RowBox[{"{",
RowBox[{
@ -5086,8 +5090,9 @@ Cell[BoxData[
3.8256748573917227`*^9, 3.825674861641438*^9}, {3.825674943622177*^9,
3.825674950484906*^9}, {3.825752246872456*^9, 3.82575227566343*^9}, {
3.8257584292108192`*^9, 3.8257584614289618`*^9}, {3.8257584997186613`*^9,
3.8257585004026318`*^9}},
CellLabel->"In[5]:=",ExpressionUUID->"0fe9f196-cce7-4233-9666-614981e2b593"]
3.8257585004026318`*^9}, {3.8260056639871597`*^9,
3.826005675991169*^9}},ExpressionUUID->"0fe9f196-cce7-4233-9666-\
614981e2b593"]
}, Open ]],
Cell[CellGroupData[{
@ -5746,25 +5751,25 @@ Cell[190203, 4722, 480, 12, 196, "Text",ExpressionUUID->"c1f07e0a-8d48-41b9-a295
}, Closed]],
Cell[CellGroupData[{
Cell[190720, 4739, 152, 3, 38, "Subsection",ExpressionUUID->"0b0b3775-588f-4d6e-8521-a48a2543bc88"],
Cell[190875, 4744, 15491, 345, 1501, "Input",ExpressionUUID->"0fe9f196-cce7-4233-9666-614981e2b593"]
Cell[190875, 4744, 15693, 350, 1522, "Input",ExpressionUUID->"0fe9f196-cce7-4233-9666-614981e2b593"]
}, Open ]],
Cell[CellGroupData[{
Cell[206403, 5094, 271, 4, 54, "Subsection",ExpressionUUID->"29d9a581-07ec-4f13-a8a0-7566f2d2f79d"],
Cell[206605, 5099, 271, 4, 54, "Subsection",ExpressionUUID->"29d9a581-07ec-4f13-a8a0-7566f2d2f79d"],
Cell[CellGroupData[{
Cell[206699, 5102, 3156, 50, 56, "Input",ExpressionUUID->"a64c1c75-5181-46a3-916b-6c0d8d53cd2a"],
Cell[209858, 5154, 13306, 291, 966, "Output",ExpressionUUID->"e2124d33-2d89-4e1c-8d3a-3faa59b02399"]
Cell[206901, 5107, 3156, 50, 56, "Input",ExpressionUUID->"a64c1c75-5181-46a3-916b-6c0d8d53cd2a"],
Cell[210060, 5159, 13306, 291, 966, "Output",ExpressionUUID->"e2124d33-2d89-4e1c-8d3a-3faa59b02399"]
}, Open ]],
Cell[223179, 5448, 147, 3, 52, "Input",ExpressionUUID->"91058d2c-e268-4c8b-8ff4-d01b8a02c12e"]
Cell[223381, 5453, 147, 3, 52, "Input",ExpressionUUID->"91058d2c-e268-4c8b-8ff4-d01b8a02c12e"]
}, Open ]]
}, Open ]],
Cell[CellGroupData[{
Cell[223375, 5457, 164, 3, 67, "Section",ExpressionUUID->"5e574607-3b56-4320-867c-484c37c5330b"],
Cell[223577, 5462, 164, 3, 67, "Section",ExpressionUUID->"5e574607-3b56-4320-867c-484c37c5330b"],
Cell[CellGroupData[{
Cell[223564, 5464, 152, 3, 54, "Subsection",ExpressionUUID->"1c76f8e7-0977-47de-b4f9-95febd6ffe98"],
Cell[223719, 5469, 2921, 65, 241, "Input",ExpressionUUID->"1606e71a-fdd3-4bff-84a4-4cf2d64faef5"],
Cell[223766, 5469, 152, 3, 54, "Subsection",ExpressionUUID->"1c76f8e7-0977-47de-b4f9-95febd6ffe98"],
Cell[223921, 5474, 2921, 65, 241, "Input",ExpressionUUID->"1606e71a-fdd3-4bff-84a4-4cf2d64faef5"],
Cell[CellGroupData[{
Cell[226665, 5538, 3030, 47, 52, "Input",ExpressionUUID->"4b815da6-1ca4-49fb-9f5e-99820f6623b2"],
Cell[229698, 5587, 3424, 79, 200, "Output",ExpressionUUID->"37fab670-976c-41e6-a633-c9de5012fcd2"]
Cell[226867, 5543, 3030, 47, 52, "Input",ExpressionUUID->"4b815da6-1ca4-49fb-9f5e-99820f6623b2"],
Cell[229900, 5592, 3424, 79, 200, "Output",ExpressionUUID->"37fab670-976c-41e6-a633-c9de5012fcd2"]
}, Open ]]
}, Open ]]
}, Open ]]