From d57c6f918c6f1fac54dd2fce7d08d9e0b727a571 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Wed, 26 Aug 2020 18:48:34 +0200 Subject: [PATCH 1/8] Add XYZ files for QUEST#1 --- .../10/1021/acs/jctc/8b00406/acetaldehyde.xyz | 9 +++++++++ .../10/1021/acs/jctc/8b00406/acetylene.xyz | 20 +++++++++++++++++++ .../10/1021/acs/jctc/8b00406/ammonia.xyz | 6 ++++++ .../1021/acs/jctc/8b00406/carbon_monoxide.xyz | 4 ++++ .../10/1021/acs/jctc/8b00406/cyclopropene.xyz | 9 +++++++++ .../10/1021/acs/jctc/8b00406/diazomethane.xyz | 15 ++++++++++++++ .../10/1021/acs/jctc/8b00406/dinitrogen.xyz | 4 ++++ .../10/1021/acs/jctc/8b00406/ethylene.xyz | 8 ++++++++ .../10/1021/acs/jctc/8b00406/formaldehyde.xyz | 13 ++++++++++++ .../10/1021/acs/jctc/8b00406/formamide.xyz | 8 ++++++++ .../acs/jctc/8b00406/hydrogen_chloride.xyz | 4 ++++ .../10/1021/acs/jctc/8b00406/ketene.xyz | 15 ++++++++++++++ .../10/1021/acs/jctc/8b00406/methanimine.xyz | 7 +++++++ .../1021/acs/jctc/8b00406/nitrosomethane.xyz | 17 ++++++++++++++++ .../acs/jctc/8b00406/streptocyanine-c1.xyz | 10 ++++++++++ .../acs/jctc/8b00406/thioformaldehyde.xyz | 13 ++++++++++++ .../10/1021/acs/jctc/8b00406/water.xyz | 5 +++++ static/data/structures/water.xyz | 5 ----- 18 files changed, 167 insertions(+), 5 deletions(-) create mode 100644 static/data/structures/10/1021/acs/jctc/8b00406/acetaldehyde.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/8b00406/acetylene.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/8b00406/ammonia.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/8b00406/carbon_monoxide.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/8b00406/cyclopropene.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/8b00406/diazomethane.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/8b00406/dinitrogen.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/8b00406/ethylene.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/8b00406/formaldehyde.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/8b00406/formamide.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/8b00406/hydrogen_chloride.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/8b00406/ketene.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/8b00406/methanimine.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/8b00406/nitrosomethane.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/8b00406/streptocyanine-c1.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/8b00406/thioformaldehyde.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/8b00406/water.xyz delete mode 100644 static/data/structures/water.xyz diff --git a/static/data/structures/10/1021/acs/jctc/8b00406/acetaldehyde.xyz b/static/data/structures/10/1021/acs/jctc/8b00406/acetaldehyde.xyz new file mode 100644 index 00000000..49b82856 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/8b00406/acetaldehyde.xyz @@ -0,0 +1,9 @@ +7 +^1A^\prime,CC3,aug-cc-pVTZ +C -0.00124094 0.00000000 0.46104598 +C -0.93054640 0.00000000 -0.71424991 +O 1.20624568 0.00000000 0.38083840 +H -0.49162964 0.00000000 1.44957198 +H -1.57671241 0.87868017 -0.66257994 +H -1.57671241 -0.87868017 -0.66257994 +H -0.37065389 0.00000000 -1.64609256 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/8b00406/acetylene.xyz b/static/data/structures/10/1021/acs/jctc/8b00406/acetylene.xyz new file mode 100644 index 00000000..b3585cd0 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/8b00406/acetylene.xyz @@ -0,0 +1,20 @@ +4 +^1\Sigma_g,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 0.60351788 +C 0.00000000 0.00000000 -0.60351788 +H 0.00000000 0.00000000 1.66166429 +H 0.00000000 0.00000000 -1.66166429 + +4 +^1A_u,CC3,aug-cc-pVTZ +C 0.68564316 0.00000000 -0.00976886 +C -0.68564316 0.00000000 0.00976886 +H 1.28028433 0.00000000 0.90426692 +H -1.28028433 0.00000000 -0.90426692 + +4 +^1A_2,CC3,aug-cc-pVTZ +C 0.00000000 0.67117931 -0.06205209 +C 0.00000000 -0.67117931 -0.06205209 +H 0.00000000 1.41439715 0.73888624 +H 0.00000000 -1.41439715 0.73888624 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/8b00406/ammonia.xyz b/static/data/structures/10/1021/acs/jctc/8b00406/ammonia.xyz new file mode 100644 index 00000000..6a67ca3a --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/8b00406/ammonia.xyz @@ -0,0 +1,6 @@ +4 +^1A_1,CC3,aug-cc-pVTZ +N 0.06775910 0.00000000 0.00000000 +H -0.31382291 0.46874559 -0.81189118 +H -0.31382291 -0.93749118 0.00000000 +H -0.31382291 0.46874559 0.81189118 diff --git a/static/data/structures/10/1021/acs/jctc/8b00406/carbon_monoxide.xyz b/static/data/structures/10/1021/acs/jctc/8b00406/carbon_monoxide.xyz new file mode 100644 index 00000000..78b2e1aa --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/8b00406/carbon_monoxide.xyz @@ -0,0 +1,4 @@ +2 +^1\Sigma^+,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 -0.66116488 +O 0.00000000 0.00000000 0.47237899 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/8b00406/cyclopropene.xyz b/static/data/structures/10/1021/acs/jctc/8b00406/cyclopropene.xyz new file mode 100644 index 00000000..939b1191 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/8b00406/cyclopropene.xyz @@ -0,0 +1,9 @@ +7 +^1A_1,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 -0.88277808 +C 0.00000000 0.64836859 0.47986540 +C 0.00000000 -0.64836859 0.47986540 +H 0.91153656 0.00000000 -1.47048371 +H -0.91153656 0.00000000 -1.47048371 +H 0.00000000 1.57612532 1.01642650 +H 0.00000000 -1.57612532 1.01642650 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/8b00406/diazomethane.xyz b/static/data/structures/10/1021/acs/jctc/8b00406/diazomethane.xyz new file mode 100644 index 00000000..a22be495 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/8b00406/diazomethane.xyz @@ -0,0 +1,15 @@ +5 +^1A_1,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 -1.22149978 +N 0.00000000 0.00000000 0.07650786 +N 0.00000000 0.00000000 1.21670126 +H 0.00000000 0.95185857 -1.71597520 +H 0.00000000 -0.95185857 -1.71597520 + +5 +^1A^\prime,CC3,aug-cc-pVTZ +C 0.95360965 0.00000000 -0.54711349 +N -0.00922733 0.00000000 0.44843717 +N -1.19172700 0.00000000 0.28594082 +H 1.98060759 0.00000000 -0.23482722 +H 0.63562410 0.00000000 -1.57896028 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/8b00406/dinitrogen.xyz b/static/data/structures/10/1021/acs/jctc/8b00406/dinitrogen.xyz new file mode 100644 index 00000000..4a96d4a6 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/8b00406/dinitrogen.xyz @@ -0,0 +1,4 @@ +2 +^1\Sigma_g,CC3,aug-cc-pVTZ +N 0.00000000 0.00000000 0.55038998 +N 0.00000000 0.00000000 -0.55038998 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/8b00406/ethylene.xyz b/static/data/structures/10/1021/acs/jctc/8b00406/ethylene.xyz new file mode 100644 index 00000000..f26ea4fa --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/8b00406/ethylene.xyz @@ -0,0 +1,8 @@ +6 +^1A_g,CC3,aug-cc-pVTZ +C 0.00000000 0.66690396 0.00000000 +C 0.00000000 -0.66690396 0.00000000 +H 0.00000000 1.22952195 0.92229064 +H 0.00000000 -1.22952195 0.92229064 +H 0.00000000 1.22952195 -0.92229064 +H 0.00000000 -1.22952195 -0.92229064 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/8b00406/formaldehyde.xyz b/static/data/structures/10/1021/acs/jctc/8b00406/formaldehyde.xyz new file mode 100644 index 00000000..e998cca7 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/8b00406/formaldehyde.xyz @@ -0,0 +1,13 @@ +4 +^1A_1,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 -0.60298508 +O 0.00000000 0.00000000 0.60539399 +H 0.00000000 0.93467313 -1.18217476 +H 0.00000000 -0.93467313 -1.18217476 + +4 +^1A^\prime,CC3,aug-cc-pVTZ +C -0.05261453 0.00000000 0.67243114 +O 0.01051633 0.00000000 -0.65237250 +H 0.22637595 0.93521292 1.15609813 +H 0.22637595 -0.93521292 1.15609813 diff --git a/static/data/structures/10/1021/acs/jctc/8b00406/formamide.xyz b/static/data/structures/10/1021/acs/jctc/8b00406/formamide.xyz new file mode 100644 index 00000000..a1647bb5 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/8b00406/formamide.xyz @@ -0,0 +1,8 @@ +6 +^1A^\prime,CC3,aug-cc-pVTZ +C 0.00096902 0.00000000 0.41970790 +O 1.20026470 0.00000000 0.23240841 +N -0.93604058 0.00000000 -0.56208803 +H -0.44521509 0.00000000 1.42281192 +H -0.64165073 0.00000000 -1.52189729 +H -1.91365033 0.00000000 -0.34413091 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/8b00406/hydrogen_chloride.xyz b/static/data/structures/10/1021/acs/jctc/8b00406/hydrogen_chloride.xyz new file mode 100644 index 00000000..353f24df --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/8b00406/hydrogen_chloride.xyz @@ -0,0 +1,4 @@ +2 +^1\Sigma^+,CC3,aug-cc-pVTZ +Cl 0.00000000 0.00000000 -0.01317536 +H 0.00000000 0.00000000 1.26199843 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/8b00406/ketene.xyz b/static/data/structures/10/1021/acs/jctc/8b00406/ketene.xyz new file mode 100644 index 00000000..a77b79ea --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/8b00406/ketene.xyz @@ -0,0 +1,15 @@ +5 +^1A_1,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 -1.29547953 +C 0.00000000 0.00000000 0.01851350 +O 0.00000000 0.00000000 1.18357846 +H 0.00000000 0.93893013 -1.81881376 +H 0.00000000 -0.93893013 -1.81881376 + +5 +^1A^\prime,CC3,aug-cc-pVTZ +C 1.08114240 0.00000000 -0.49243496 +C 0.00212157 0.00000000 0.44202910 +O -1.18382434 0.00000000 0.24863171 +H 0.86575253 0.00000000 -1.55412662 +H 2.09666784 0.00000000 -0.14102122 diff --git a/static/data/structures/10/1021/acs/jctc/8b00406/methanimine.xyz b/static/data/structures/10/1021/acs/jctc/8b00406/methanimine.xyz new file mode 100644 index 00000000..43b303a3 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/8b00406/methanimine.xyz @@ -0,0 +1,7 @@ +5 +^1A^\prime,CC3,aug-cc-pVTZ +C 0.05660421 0.00000000 0.58786894 +N 0.05696070 0.00000000 -0.68622506 +H -0.84213766 0.00000000 1.20280208 +H 1.00795114 0.00000000 1.10806523 +H -0.89936939 0.00000000 -1.03833820 diff --git a/static/data/structures/10/1021/acs/jctc/8b00406/nitrosomethane.xyz b/static/data/structures/10/1021/acs/jctc/8b00406/nitrosomethane.xyz new file mode 100644 index 00000000..013e2188 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/8b00406/nitrosomethane.xyz @@ -0,0 +1,17 @@ +6 +^1A^\prime,CC3,aug-cc-pVTZ +C -0.94419297 0.00000000 -0.56740524 +N -0.00286683 0.00000000 0.57183096 +O 1.15791903 0.00000000 0.22993880 +H -0.40928669 0.00000000 -1.51564611 +H -1.57415127 0.88267715 -0.45733920 +H -1.57415127 -0.88267715 -0.45733920 + +6 +^1A^\prime,CC3,aug-cc-pVTZ +C 0.98589034 0.00000000 -0.56111355 +N 0.00337982 0.00000000 0.54265012 +O -1.20082518 0.00000000 0.25241483 +H 1.97171497 0.00000000 -0.11162916 +H 0.83869903 0.89412308 -1.16936112 +H 0.83869903 -0.89412308 -1.16936112 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/8b00406/streptocyanine-c1.xyz b/static/data/structures/10/1021/acs/jctc/8b00406/streptocyanine-c1.xyz new file mode 100644 index 00000000..fc58b7e2 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/8b00406/streptocyanine-c1.xyz @@ -0,0 +1,10 @@ +8 +^1A_1,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 0.42592856 +N 0.00000000 1.16113896 -0.17770068 +N 0.00000000 -1.16113896 -0.17770068 +H 0.00000000 0.00000000 1.50517557 +H 0.00000000 1.25403524 -1.18203359 +H 0.00000000 -1.25403524 -1.18203359 +H 0.00000000 2.00776527 0.36724478 +H 0.00000000 -2.00776527 0.36724478 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/8b00406/thioformaldehyde.xyz b/static/data/structures/10/1021/acs/jctc/8b00406/thioformaldehyde.xyz new file mode 100644 index 00000000..b68dca9c --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/8b00406/thioformaldehyde.xyz @@ -0,0 +1,13 @@ +4 +^1A_1,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 -1.10427274 +S 0.00000000 0.00000000 0.51463116 +H 0.00000000 0.91895736 -1.67756323 +H 0.00000000 -0.91895736 -1.67756323 + +4 +^1A_1,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 -1.16554829 +S 0.00000000 0.00000000 0.54355587 +H 0.00000000 0.93470789 -1.70347110 +H 0.00000000 -0.93470789 -1.70347110 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/8b00406/water.xyz b/static/data/structures/10/1021/acs/jctc/8b00406/water.xyz new file mode 100644 index 00000000..49ab7c78 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/8b00406/water.xyz @@ -0,0 +1,5 @@ +3 +^1A_1,CC3,aug-cc-pVTZ +O 0.00000000 0.00000000 -0.06990256 +H 0.00000000 0.75753241 0.51843495 +H 0.00000000 -0.75753241 0.51843495 \ No newline at end of file diff --git a/static/data/structures/water.xyz b/static/data/structures/water.xyz deleted file mode 100644 index f71bc1a7..00000000 --- a/static/data/structures/water.xyz +++ /dev/null @@ -1,5 +0,0 @@ -3 -1 1 A_1 C_2V,CC3,aug-cc-pVTZ -H 0.7493682 0.0000000 0.4424329 -O 0.0000000 0.0000000 -0.1653507 -H -0.7493682 0.0000000 0.4424329 From 1dcbcab424ff877d2bd1cce064aa582467465bbf Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Fri, 28 Aug 2020 14:09:43 +0200 Subject: [PATCH 2/8] Add geometries for QUEST#2 (without comments) --- .../10/1021/acs/jctc/8b01205/acrolein.xyz | 10 ++++++++++ .../10/1021/acs/jctc/8b01205/benzene.xyz | 14 ++++++++++++++ .../10/1021/acs/jctc/8b01205/butadiene.xyz | 12 ++++++++++++ .../10/1021/acs/jctc/8b01205/carbon_dimer.xyz | 4 ++++ .../10/1021/acs/jctc/8b01205/carbon_trimer.xyz | 5 +++++ .../10/1021/acs/jctc/8b01205/ethylene.xyz | 8 ++++++++ .../10/1021/acs/jctc/8b01205/formaldehyde.xyz | 6 ++++++ .../10/1021/acs/jctc/8b01205/glyoxal.xyz | 8 ++++++++ .../10/1021/acs/jctc/8b01205/hexatriene.xyz | 16 ++++++++++++++++ .../10/1021/acs/jctc/8b01205/nitrosomethane.xyz | 8 ++++++++ .../10/1021/acs/jctc/8b01205/nitroxyl.xyz | 5 +++++ .../10/1021/acs/jctc/8b01205/pyrazine.xyz | 12 ++++++++++++ .../10/1021/acs/jctc/8b01205/tetrazine.xyz | 10 ++++++++++ 13 files changed, 118 insertions(+) create mode 100644 static/data/structures/10/1021/acs/jctc/8b01205/acrolein.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/8b01205/benzene.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/8b01205/butadiene.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/8b01205/carbon_dimer.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/8b01205/carbon_trimer.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/8b01205/ethylene.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/8b01205/formaldehyde.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/8b01205/glyoxal.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/8b01205/hexatriene.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/8b01205/nitrosomethane.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/8b01205/nitroxyl.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/8b01205/pyrazine.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/8b01205/tetrazine.xyz diff --git a/static/data/structures/10/1021/acs/jctc/8b01205/acrolein.xyz b/static/data/structures/10/1021/acs/jctc/8b01205/acrolein.xyz new file mode 100644 index 00000000..88e72724 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/8b01205/acrolein.xyz @@ -0,0 +1,10 @@ +8 +^1A^\prime,CC3 +C -0.59080028 -0.36168618 0.00000000 +C 0.63844091 0.44299839 0.00000000 +C 1.83535092 -0.15278741 0.00000000 +O -1.71276891 0.10153431 0.00000000 +H -0.42659017 -1.45390030 0.00000000 +H 0.52229692 1.51669338 0.00000000 +H 2.75664742 0.40981367 0.00000000 +H 1.91007339 -1.23298686 0.00000000 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/8b01205/benzene.xyz b/static/data/structures/10/1021/acs/jctc/8b01205/benzene.xyz new file mode 100644 index 00000000..3fed5c4b --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/8b01205/benzene.xyz @@ -0,0 +1,14 @@ +12 + +C 0.00000000 1.39250319 0.00000000 +C -1.20594314 0.69625160 0.00000000 +C -1.20594314 -0.69625160 0.00000000 +C 0.00000000 -1.39250319 0.00000000 +C 1.20594314 -0.69625160 0.00000000 +C 1.20594314 0.69625160 0.00000000 +H -2.14171677 1.23652075 0.00000000 +H -2.14171677 -1.23652075 0.00000000 +H 0.00000000 -2.47304151 0.00000000 +H 2.14171677 -1.23652075 0.00000000 +H 2.14171677 1.23652075 0.00000000 +H 0.00000000 2.47304151 0.00000000 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/8b01205/butadiene.xyz b/static/data/structures/10/1021/acs/jctc/8b01205/butadiene.xyz new file mode 100644 index 00000000..7d749621 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/8b01205/butadiene.xyz @@ -0,0 +1,12 @@ +10 + +C 0.60673471 0.00000000 0.39936380 +C -0.60673471 0.00000000 -0.39936380 +C 1.84223863 0.00000000 -0.11897388 +C -1.84223863 0.00000000 0.11897388 +H 0.48033933 0.00000000 1.47579018 +H -0.48033933 0.00000000 -1.47579018 +H 1.99778057 0.00000000 -1.19009558 +H -1.99778057 0.00000000 1.19009558 +H 2.71819794 0.00000000 0.51257105 +H -2.71819794 0.00000000 -0.51257105 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/8b01205/carbon_dimer.xyz b/static/data/structures/10/1021/acs/jctc/8b01205/carbon_dimer.xyz new file mode 100644 index 00000000..241c5e8d --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/8b01205/carbon_dimer.xyz @@ -0,0 +1,4 @@ +2 + +C 0.00000000 0.00000000 0.62402126 +C 0.00000000 0.00000000 -0.62402126 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/8b01205/carbon_trimer.xyz b/static/data/structures/10/1021/acs/jctc/8b01205/carbon_trimer.xyz new file mode 100644 index 00000000..53ec77cf --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/8b01205/carbon_trimer.xyz @@ -0,0 +1,5 @@ +3 + +C 0.00000000 0.00000000 0.00000000 +C 0.00000000 0.00000000 1.29831307 +C 0.00000000 0.00000000 -1.29831307 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/8b01205/ethylene.xyz b/static/data/structures/10/1021/acs/jctc/8b01205/ethylene.xyz new file mode 100644 index 00000000..b40f047e --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/8b01205/ethylene.xyz @@ -0,0 +1,8 @@ +6 + +C 0.00000000 0.66690396 0.00000000 +C 0.00000000 -0.66690396 0.00000000 +H 0.00000000 1.22952195 0.92229064 +H 0.00000000 -1.22952195 0.92229064 +H 0.00000000 1.22952195 -0.92229064 +H 0.00000000 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-0.50872597 -1.49166188 0.00000000 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/8b01205/hexatriene.xyz b/static/data/structures/10/1021/acs/jctc/8b01205/hexatriene.xyz new file mode 100644 index 00000000..1d408311 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/8b01205/hexatriene.xyz @@ -0,0 +1,16 @@ +14 + +C -0.0001310 0.6729979 0.0000000 +C 0.0001310 -0.6729979 0.0000000 +C 1.2017199 1.4805689 0.0000000 +C -1.2017199 -1.4805689 0.0000000 +C 1.2017199 2.8212388 0.0000000 +C -1.2017199 -2.8212388 0.0000000 +H -0.9492399 1.2000629 0.0000000 +H 0.9492399 -1.2000629 0.0000000 +H 2.1457369 0.9483699 0.0000000 +H -2.1457369 -0.9483699 0.0000000 +H 0.2740430 3.3784027 0.0000000 +H -0.2740430 -3.3784027 0.0000000 +H 2.1225609 3.3850807 0.0000000 +H -2.1225609 -3.3850807 0.0000000 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/8b01205/nitrosomethane.xyz b/static/data/structures/10/1021/acs/jctc/8b01205/nitrosomethane.xyz new file mode 100644 index 00000000..d8ffd1ca --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/8b01205/nitrosomethane.xyz @@ -0,0 +1,8 @@ +6 + +C -0.94419297 0.00000000 -0.56740524 +N -0.00286683 0.00000000 0.57183096 +O 1.15791903 0.00000000 0.22993880 +H -0.40928669 0.00000000 -1.51564611 +H -1.57415127 0.88267715 -0.45733920 +H -1.57415127 -0.88267715 -0.45733920 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/8b01205/nitroxyl.xyz b/static/data/structures/10/1021/acs/jctc/8b01205/nitroxyl.xyz new file mode 100644 index 00000000..e537a39b --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/8b01205/nitroxyl.xyz @@ -0,0 +1,5 @@ +3 + +O 0.11165478 0.00000000 1.14017824 +N -0.23694895 0.00000000 -0.01899356 +H 0.62529418 0.00000000 -0.62118467 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/8b01205/pyrazine.xyz b/static/data/structures/10/1021/acs/jctc/8b01205/pyrazine.xyz new file mode 100644 index 00000000..c69c4aa0 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/8b01205/pyrazine.xyz @@ -0,0 +1,12 @@ +10 + +N -1.41089287 0.00000000 0.00000000 +N 1.41089287 0.00000000 0.00000000 +C -0.69592552 1.12814594 0.00000000 +C -0.69592552 -1.12814594 0.00000000 +C 0.69592552 1.12814594 0.00000000 +C 0.69592552 -1.12814594 0.00000000 +H -1.24480592 2.05718388 0.00000000 +H -1.24480592 -2.05718388 0.00000000 +H 1.24480592 2.05718388 0.00000000 +H 1.24480592 -2.05718388 0.00000000 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/8b01205/tetrazine.xyz b/static/data/structures/10/1021/acs/jctc/8b01205/tetrazine.xyz new file mode 100644 index 00000000..f88640da --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/8b01205/tetrazine.xyz @@ -0,0 +1,10 @@ +8 + +C 0.00000000 0.00000000 0.66705080 +C 0.00000000 0.00000000 -0.66705080 +N 0.00000000 0.63194945 0.34996078 +N 0.00000000 -0.63194945 0.34996078 +N 0.00000000 0.63194945 -0.34996078 +N 0.00000000 -0.63194945 -0.34996078 +H 0.00000000 0.00000000 1.23730854 +H 0.00000000 0.00000000 -1.23730854 \ No newline at end of file From f8295b8adb192d7281978b7af0c16daf9e0426c0 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Fri, 28 Aug 2020 14:14:41 +0200 Subject: [PATCH 3/8] Add geometrie data for QUEST#2 --- static/data/abs/acrolein_CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/acrolein_CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/acrolein_CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/acrolein_CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/acrolein_CC3_6-31+G(d)_double.dat | 2 +- static/data/abs/acrolein_CC3_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/acrolein_CC3_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/acrolein_MS-CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/acrolein_PC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/acrolein_SC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/acrolein_TBE_CBS_double.dat | 2 +- static/data/abs/acrolein_XMS-CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/acrolein_exFCI_6-31+G(d)_double.dat | 2 +- static/data/abs/benzene_CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/benzene_CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/benzene_CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/benzene_CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/benzene_CASPT2_double.dat | 2 +- static/data/abs/benzene_CC3_6-31+G(d)_double.dat | 2 +- static/data/abs/benzene_CC3_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/benzene_CC3_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/benzene_CCSDT_6-31+G(d)_double.dat | 2 +- static/data/abs/benzene_CCSDT_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/benzene_MS-CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/benzene_PC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/benzene_SC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/benzene_TBE_CBS_double.dat | 2 +- static/data/abs/benzene_XMS-CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/benzene_exFCI_6-31+G(d)_double.dat | 2 +- static/data/abs/butadiene_CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/butadiene_CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/butadiene_CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/butadiene_CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/butadiene_CC3_6-31+G(d)_double.dat | 2 +- static/data/abs/butadiene_CC3_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/butadiene_CC3_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/butadiene_CC3_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/butadiene_CCSDT_6-31+G(d)_double.dat | 2 +- static/data/abs/butadiene_CCSDT_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/butadiene_PC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/butadiene_SC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/butadiene_TBE_CBS_double.dat | 2 +- static/data/abs/butadiene_exFCI_6-31+G(d)_double.dat | 2 +- static/data/abs/butadiene_exFCI_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/carbon_dimer_CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/carbon_dimer_CC3_6-31+G(d)_double.dat | 2 +- static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d)_double.dat | 2 +- static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d)_double.dat | 2 +- static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/carbon_dimer_CCSDT_6-31+G(d)_double.dat | 2 +- static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/carbon_dimer_TBE_CBS_double.dat | 2 +- static/data/abs/carbon_dimer_exFCI_6-31+G(d)_double.dat | 2 +- static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/carbon_trimer_CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/carbon_trimer_CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/carbon_trimer_CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/carbon_trimer_CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/carbon_trimer_CC3_6-31+G(d)_double.dat | 2 +- static/data/abs/carbon_trimer_CC3_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/carbon_trimer_CC3_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/carbon_trimer_CC3_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/carbon_trimer_CCSDTQ_6-31+G(d)_double.dat | 2 +- static/data/abs/carbon_trimer_CCSDTQ_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/carbon_trimer_CCSDT_6-31+G(d)_double.dat | 2 +- static/data/abs/carbon_trimer_CCSDT_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/carbon_trimer_CCSDT_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/carbon_trimer_CCSDT_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/carbon_trimer_PC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/carbon_trimer_SC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/carbon_trimer_TBE_CBS_double.dat | 2 +- static/data/abs/carbon_trimer_exFCI_6-31+G(d)_double.dat | 2 +- static/data/abs/carbon_trimer_exFCI_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/carbon_trimer_exFCI_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/carbon_trimer_exFCI_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/ethylene_CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/ethylene_CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/ethylene_CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/ethylene_CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/ethylene_CC3_6-31+G(d)_double.dat | 2 +- static/data/abs/ethylene_CC3_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/ethylene_CC3_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/ethylene_CC3_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/ethylene_CCSDTQP_6-31+G(d)_double.dat | 2 +- static/data/abs/ethylene_CCSDTQ_6-31+G(d)_double.dat | 2 +- static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/ethylene_CCSDT_6-31+G(d)_double.dat | 2 +- static/data/abs/ethylene_CCSDT_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/ethylene_MS-CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/ethylene_PC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/ethylene_SC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/ethylene_TBE_CBS_double.dat | 2 +- static/data/abs/ethylene_XMS-CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/ethylene_exFCI_6-31+G(d)_double.dat | 2 +- static/data/abs/ethylene_exFCI_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/ethylene_exFCI_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/formaldehyde_CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/formaldehyde_CC3_6-31+G(d)_double.dat | 2 +- static/data/abs/formaldehyde_CC3_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/formaldehyde_CC3_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/formaldehyde_CC3_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/formaldehyde_CCSDTQP_6-31+G(d)_double.dat | 2 +- static/data/abs/formaldehyde_CCSDTQ_6-31+G(d)_double.dat | 2 +- static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/formaldehyde_CCSDT_6-31+G(d)_double.dat | 2 +- static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/formaldehyde_MS-CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/formaldehyde_SC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/formaldehyde_TBE_CBS_double.dat | 2 +- static/data/abs/formaldehyde_XMS-CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/formaldehyde_exFCI_6-31+G(d)_double.dat | 2 +- static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/glyoxal_CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/glyoxal_CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/glyoxal_CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/glyoxal_CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/glyoxal_CC3_6-31+G(d)_double.dat | 2 +- static/data/abs/glyoxal_CC3_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/glyoxal_CC3_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/glyoxal_CC3_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/glyoxal_CCSDT_6-31+G(d)_double.dat | 2 +- static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/glyoxal_PC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/glyoxal_SC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/glyoxal_TBE_CBS_double.dat | 2 +- static/data/abs/glyoxal_exFCI_6-31+G(d)_double.dat | 2 +- static/data/abs/glyoxal_exFCI_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/hexatriene_CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/hexatriene_CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/hexatriene_CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/hexatriene_CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/hexatriene_CC3_6-31+G(d)_double.dat | 2 +- static/data/abs/hexatriene_CC3_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/hexatriene_CCSDT_6-31+G(d)_double.dat | 2 +- static/data/abs/hexatriene_PC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/hexatriene_SC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/hexatriene_TBE_CBS_double.dat | 2 +- static/data/abs/nitrosomethane_CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/nitrosomethane_CC3_6-31+G(d)_double.dat | 2 +- static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/nitrosomethane_CCSDT_6-31+G(d)_double.dat | 2 +- static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/nitrosomethane_TBE_CBS_double.dat | 2 +- static/data/abs/nitrosomethane_exFCI_6-31+G(d)_double.dat | 2 +- static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/nitroxyl_CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/nitroxyl_CC3_6-31+G(d)_double.dat | 2 +- static/data/abs/nitroxyl_CC3_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/nitroxyl_CC3_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/nitroxyl_CC3_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/nitroxyl_CCSDTQP_6-31+G(d)_double.dat | 2 +- static/data/abs/nitroxyl_CCSDTQ_6-31+G(d)_double.dat | 2 +- static/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/nitroxyl_CCSDT_6-31+G(d)_double.dat | 2 +- static/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/nitroxyl_PC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/nitroxyl_SC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/nitroxyl_TBE_CBS_double.dat | 2 +- static/data/abs/nitroxyl_exFCI_6-31+G(d)_double.dat | 2 +- static/data/abs/nitroxyl_exFCI_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/nitroxyl_exFCI_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/nitroxyl_exFCI_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/pyrazine_CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/pyrazine_CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/pyrazine_CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/pyrazine_CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/pyrazine_CC3_6-31+G(d)_double.dat | 2 +- static/data/abs/pyrazine_CC3_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/pyrazine_CC3_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/pyrazine_PC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/pyrazine_SC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/pyrazine_TBE_CBS_double.dat | 2 +- static/data/abs/tetrazine_CASPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/tetrazine_CASPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/tetrazine_CASPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/tetrazine_CASPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/tetrazine_CC3_6-31+G(d)_double.dat | 2 +- static/data/abs/tetrazine_CC3_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/tetrazine_CC3_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/tetrazine_CC3_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/tetrazine_CCSDT_6-31+G(d)_double.dat | 2 +- static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/tetrazine_PC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/tetrazine_SC-NEVPT2_6-31+G(d)_double.dat | 2 +- static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat | 2 +- static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat | 2 +- static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat | 2 +- static/data/abs/tetrazine_TBE_CBS_double.dat | 2 +- 323 files changed, 323 insertions(+), 323 deletions(-) diff --git a/static/data/abs/acrolein_CASPT2_6-31+G(d)_double.dat b/static/data/abs/acrolein_CASPT2_6-31+G(d)_double.dat index acecf83d..786d2d5f 100644 --- a/static/data/abs/acrolein_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/acrolein_CASPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/acrolein_CASPT2_aug-cc-pVDZ_double.dat index f58ad3f3..03f47b35 100644 --- a/static/data/abs/acrolein_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/acrolein_CASPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/acrolein_CASPT2_aug-cc-pVQZ_double.dat index 9d7419a6..4561bef4 100644 --- a/static/data/abs/acrolein_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/acrolein_CASPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/acrolein_CASPT2_aug-cc-pVTZ_double.dat index 98e995f6..5e84b02b 100644 --- a/static/data/abs/acrolein_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/acrolein_CASPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_CC3_6-31+G(d)_double.dat b/static/data/abs/acrolein_CC3_6-31+G(d)_double.dat index 4f9f5016..ba006f7c 100644 --- a/static/data/abs/acrolein_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/acrolein_CC3_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/acrolein_CC3_aug-cc-pVDZ_double.dat index bb3c8c40..78993c20 100644 --- a/static/data/abs/acrolein_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/acrolein_CC3_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/acrolein_CC3_aug-cc-pVTZ_double.dat index b203edc8..1918e577 100644 --- a/static/data/abs/acrolein_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/acrolein_CC3_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_MS-CASPT2_6-31+G(d)_double.dat b/static/data/abs/acrolein_MS-CASPT2_6-31+G(d)_double.dat index 5f586343..44346abd 100644 --- a/static/data/abs/acrolein_MS-CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/acrolein_MS-CASPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : MS-CASPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ_double.dat index 4732812b..e3c73eb8 100644 --- a/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : MS-CASPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ_double.dat index 6b62832d..77d5e434 100644 --- a/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : MS-CASPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ_double.dat index e693aece..2ff493d4 100644 --- a/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : MS-CASPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/acrolein_PC-NEVPT2_6-31+G(d)_double.dat index 58d63803..5d6a264a 100644 --- a/static/data/abs/acrolein_PC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/acrolein_PC-NEVPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ_double.dat index de883c51..d9e94ec8 100644 --- a/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ_double.dat index faf37f91..1770e4c8 100644 --- a/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ_double.dat index e1e9855f..0ac818d5 100644 --- a/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/acrolein_SC-NEVPT2_6-31+G(d)_double.dat index fedc0d83..d93a0feb 100644 --- a/static/data/abs/acrolein_SC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/acrolein_SC-NEVPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ_double.dat index 9ff4095f..77b08052 100644 --- a/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ_double.dat index f0edd6b8..c29e218c 100644 --- a/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ_double.dat index bb1620bf..f61da8c8 100644 --- a/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_TBE_CBS_double.dat b/static/data/abs/acrolein_TBE_CBS_double.dat index 7c387ac3..da9c8cce 100644 --- a/static/data/abs/acrolein_TBE_CBS_double.dat +++ b/static/data/abs/acrolein_TBE_CBS_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_XMS-CASPT2_6-31+G(d)_double.dat b/static/data/abs/acrolein_XMS-CASPT2_6-31+G(d)_double.dat index acf55103..de916dbd 100644 --- a/static/data/abs/acrolein_XMS-CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/acrolein_XMS-CASPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : XMS-CASPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ_double.dat index 8af04a32..d7fc33a1 100644 --- a/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : XMS-CASPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ_double.dat index f013bf2d..729f58b1 100644 --- a/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : XMS-CASPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ_double.dat index 92f09ed4..b9582854 100644 --- a/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : XMS-CASPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/acrolein_exFCI_6-31+G(d)_double.dat b/static/data/abs/acrolein_exFCI_6-31+G(d)_double.dat index 43e9d8a4..547bbf08 100644 --- a/static/data/abs/acrolein_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/acrolein_exFCI_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_CASPT2_6-31+G(d)_double.dat b/static/data/abs/benzene_CASPT2_6-31+G(d)_double.dat index 81832a2a..77ee4a8e 100644 --- a/static/data/abs/benzene_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/benzene_CASPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/benzene_CASPT2_aug-cc-pVDZ_double.dat index 5253136f..d4346e2f 100644 --- a/static/data/abs/benzene_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/benzene_CASPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/benzene_CASPT2_aug-cc-pVQZ_double.dat index 9f5e8d79..1fbf561a 100644 --- a/static/data/abs/benzene_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/benzene_CASPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/benzene_CASPT2_aug-cc-pVTZ_double.dat index f39b74d8..8fa8dbdc 100644 --- a/static/data/abs/benzene_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/benzene_CASPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_CASPT2_double.dat b/static/data/abs/benzene_CASPT2_double.dat index 574c1e3f..5edda718 100644 --- a/static/data/abs/benzene_CASPT2_double.dat +++ b/static/data/abs/benzene_CASPT2_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2 -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_CC3_6-31+G(d)_double.dat b/static/data/abs/benzene_CC3_6-31+G(d)_double.dat index 3a1ba369..78dca547 100644 --- a/static/data/abs/benzene_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/benzene_CC3_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/benzene_CC3_aug-cc-pVDZ_double.dat index 4039f2eb..90fc5525 100644 --- a/static/data/abs/benzene_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/benzene_CC3_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/benzene_CC3_aug-cc-pVTZ_double.dat index 25f74bc9..1c439ca3 100644 --- a/static/data/abs/benzene_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/benzene_CC3_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_CCSDT_6-31+G(d)_double.dat b/static/data/abs/benzene_CCSDT_6-31+G(d)_double.dat index 9c616919..6cf7a248 100644 --- a/static/data/abs/benzene_CCSDT_6-31+G(d)_double.dat +++ b/static/data/abs/benzene_CCSDT_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/benzene_CCSDT_aug-cc-pVDZ_double.dat index c6503ae7..fd38ceb6 100644 --- a/static/data/abs/benzene_CCSDT_aug-cc-pVDZ_double.dat +++ b/static/data/abs/benzene_CCSDT_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_MS-CASPT2_6-31+G(d)_double.dat b/static/data/abs/benzene_MS-CASPT2_6-31+G(d)_double.dat index 84663696..6c6f1a52 100644 --- a/static/data/abs/benzene_MS-CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/benzene_MS-CASPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : MS-CASPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ_double.dat index 2e368237..d6c63bdb 100644 --- a/static/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : MS-CASPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ_double.dat index e2226f55..bcd70fcf 100644 --- a/static/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : MS-CASPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ_double.dat index 576bc9bc..dfbf43b0 100644 --- a/static/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : MS-CASPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/benzene_PC-NEVPT2_6-31+G(d)_double.dat index 08a51c8f..7ea1d66b 100644 --- a/static/data/abs/benzene_PC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/benzene_PC-NEVPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ_double.dat index 59f510f6..78c94863 100644 --- a/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ_double.dat index 625b850d..8a1209e8 100644 --- a/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ_double.dat index a0779318..46ed1636 100644 --- a/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/benzene_SC-NEVPT2_6-31+G(d)_double.dat index 7a529dc3..f81b05b9 100644 --- a/static/data/abs/benzene_SC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/benzene_SC-NEVPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ_double.dat index 2e21b455..3ac9f7c7 100644 --- a/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ_double.dat index 110c15a9..1e846428 100644 --- a/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ_double.dat index 4e279869..e615280f 100644 --- a/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_TBE_CBS_double.dat b/static/data/abs/benzene_TBE_CBS_double.dat index f774a14e..451a3ff1 100644 --- a/static/data/abs/benzene_TBE_CBS_double.dat +++ b/static/data/abs/benzene_TBE_CBS_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_XMS-CASPT2_6-31+G(d)_double.dat b/static/data/abs/benzene_XMS-CASPT2_6-31+G(d)_double.dat index 5596b98f..3b14030c 100644 --- a/static/data/abs/benzene_XMS-CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/benzene_XMS-CASPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : XMS-CASPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ_double.dat index 3f6bcc04..cefc8bff 100644 --- a/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : XMS-CASPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ_double.dat index 185de367..46cbb1df 100644 --- a/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : XMS-CASPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ_double.dat index 1364659d..489891ae 100644 --- a/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : XMS-CASPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzene_exFCI_6-31+G(d)_double.dat b/static/data/abs/benzene_exFCI_6-31+G(d)_double.dat index 4044b1de..eb50792e 100644 --- a/static/data/abs/benzene_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/benzene_exFCI_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_CASPT2_6-31+G(d)_double.dat b/static/data/abs/butadiene_CASPT2_6-31+G(d)_double.dat index 1409c2cf..d12db426 100644 --- a/static/data/abs/butadiene_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/butadiene_CASPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/butadiene_CASPT2_aug-cc-pVDZ_double.dat index 104a68ef..cc99c8d8 100644 --- a/static/data/abs/butadiene_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/butadiene_CASPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/butadiene_CASPT2_aug-cc-pVQZ_double.dat index f8b727ee..e14aec26 100644 --- a/static/data/abs/butadiene_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/butadiene_CASPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/butadiene_CASPT2_aug-cc-pVTZ_double.dat index 64d89a00..38284bda 100644 --- a/static/data/abs/butadiene_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/butadiene_CASPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_CC3_6-31+G(d)_double.dat b/static/data/abs/butadiene_CC3_6-31+G(d)_double.dat index 2d970c6b..3471477b 100644 --- a/static/data/abs/butadiene_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/butadiene_CC3_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/butadiene_CC3_aug-cc-pVDZ_double.dat index 6873e530..14a14b6a 100644 --- a/static/data/abs/butadiene_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/butadiene_CC3_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_CC3_aug-cc-pVQZ_double.dat b/static/data/abs/butadiene_CC3_aug-cc-pVQZ_double.dat index 960a5f51..20a00b91 100644 --- a/static/data/abs/butadiene_CC3_aug-cc-pVQZ_double.dat +++ b/static/data/abs/butadiene_CC3_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/butadiene_CC3_aug-cc-pVTZ_double.dat index 9f01300c..b6f3883d 100644 --- a/static/data/abs/butadiene_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/butadiene_CC3_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_CCSDT_6-31+G(d)_double.dat b/static/data/abs/butadiene_CCSDT_6-31+G(d)_double.dat index f37d3f58..d9480dbe 100644 --- a/static/data/abs/butadiene_CCSDT_6-31+G(d)_double.dat +++ b/static/data/abs/butadiene_CCSDT_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/butadiene_CCSDT_aug-cc-pVDZ_double.dat index d62b7925..752f2a66 100644 --- a/static/data/abs/butadiene_CCSDT_aug-cc-pVDZ_double.dat +++ b/static/data/abs/butadiene_CCSDT_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/butadiene_PC-NEVPT2_6-31+G(d)_double.dat index fa27a422..106ad8c6 100644 --- a/static/data/abs/butadiene_PC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/butadiene_PC-NEVPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ_double.dat index ae384729..78c6dcd4 100644 --- a/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ_double.dat index da9a2881..0fee2d2e 100644 --- a/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ_double.dat index e458f94b..e2eda06c 100644 --- a/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/butadiene_SC-NEVPT2_6-31+G(d)_double.dat index 78b6b600..93f0a470 100644 --- a/static/data/abs/butadiene_SC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/butadiene_SC-NEVPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ_double.dat index 229ddf8a..56a1d083 100644 --- a/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ_double.dat index 95c05307..7e7ca838 100644 --- a/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ_double.dat index c6eafd53..d924377a 100644 --- a/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_TBE_CBS_double.dat b/static/data/abs/butadiene_TBE_CBS_double.dat index 035ba990..fab0fda4 100644 --- a/static/data/abs/butadiene_TBE_CBS_double.dat +++ b/static/data/abs/butadiene_TBE_CBS_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_exFCI_6-31+G(d)_double.dat b/static/data/abs/butadiene_exFCI_6-31+G(d)_double.dat index debc4ac8..dec87cf3 100644 --- a/static/data/abs/butadiene_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/butadiene_exFCI_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/butadiene_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/butadiene_exFCI_aug-cc-pVDZ_double.dat index d852a198..5fc974a2 100644 --- a/static/data/abs/butadiene_exFCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/butadiene_exFCI_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_CASPT2_6-31+G(d)_double.dat b/static/data/abs/carbon_dimer_CASPT2_6-31+G(d)_double.dat index 38ef7d27..2c026f04 100644 --- a/static/data/abs/carbon_dimer_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_dimer_CASPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ_double.dat index 6a7e4dc7..8f4407d7 100644 --- a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ_double.dat index 5b6f3a12..9b66b8aa 100644 --- a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ_double.dat index 8a12519a..6fa0d73f 100644 --- a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_CC3_6-31+G(d)_double.dat b/static/data/abs/carbon_dimer_CC3_6-31+G(d)_double.dat index 8ae98937..4dcf827f 100644 --- a/static/data/abs/carbon_dimer_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_dimer_CC3_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ_double.dat index f339105a..35918e96 100644 --- a/static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ_double.dat index c07ed88f..4c86b234 100644 --- a/static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ_double.dat +++ b/static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ_double.dat index 18b0d7c4..4e37b3c3 100644 --- a/static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d)_double.dat b/static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d)_double.dat index 4fd27b1e..20cdb343 100644 --- a/static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQP,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ_double.dat index 8ec5e30d..2e85ad4a 100644 --- a/static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQP,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d)_double.dat b/static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d)_double.dat index e68038a6..e04a3730 100644 --- a/static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ_double.dat index c9311e96..81451e3d 100644 --- a/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ_double.dat index a8534d52..66ba8935 100644 --- a/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_CCSDT_6-31+G(d)_double.dat b/static/data/abs/carbon_dimer_CCSDT_6-31+G(d)_double.dat index b7ac5cca..bf8f2287 100644 --- a/static/data/abs/carbon_dimer_CCSDT_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_dimer_CCSDT_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ_double.dat index f2b43246..35353476 100644 --- a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ_double.dat index 7bc9fd3c..448b1ffd 100644 --- a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ_double.dat +++ b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ_double.dat index fbf043c0..e3316828 100644 --- a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d)_double.dat index b06a1a25..5cb26dd3 100644 --- a/static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ_double.dat index 92b61291..912cc61b 100644 --- a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ_double.dat index bec32044..781dff03 100644 --- a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ_double.dat index a295a59f..51dd35f6 100644 --- a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d)_double.dat index 13da92be..53e0285b 100644 --- a/static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ_double.dat index b74cba66..24527467 100644 --- a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ_double.dat index 16e13a3d..aeb841cc 100644 --- a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ_double.dat index 17503110..df74a442 100644 --- a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_TBE_CBS_double.dat b/static/data/abs/carbon_dimer_TBE_CBS_double.dat index a3d2849d..d3a4eeff 100644 --- a/static/data/abs/carbon_dimer_TBE_CBS_double.dat +++ b/static/data/abs/carbon_dimer_TBE_CBS_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_exFCI_6-31+G(d)_double.dat b/static/data/abs/carbon_dimer_exFCI_6-31+G(d)_double.dat index f6822ed7..22bde2ae 100644 --- a/static/data/abs/carbon_dimer_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_dimer_exFCI_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ_double.dat index a80a636e..2944b253 100644 --- a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ_double.dat index 8b146394..9b9ddfce 100644 --- a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ_double.dat +++ b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ_double.dat index f126da25..414dfc1f 100644 --- a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_CASPT2_6-31+G(d)_double.dat b/static/data/abs/carbon_trimer_CASPT2_6-31+G(d)_double.dat index 5aba92da..fbd1b79b 100644 --- a/static/data/abs/carbon_trimer_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_trimer_CASPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVDZ_double.dat index 84d2af16..751c50b4 100644 --- a/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVQZ_double.dat index e6d60cdd..3540d5d4 100644 --- a/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVTZ_double.dat index ffdff3ec..bac79b85 100644 --- a/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_CC3_6-31+G(d)_double.dat b/static/data/abs/carbon_trimer_CC3_6-31+G(d)_double.dat index 482eb504..715db1cc 100644 --- a/static/data/abs/carbon_trimer_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_trimer_CC3_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_trimer_CC3_aug-cc-pVDZ_double.dat index 2f9e4534..d22c3c1b 100644 --- a/static/data/abs/carbon_trimer_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_trimer_CC3_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_CC3_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_trimer_CC3_aug-cc-pVQZ_double.dat index 49fe3a1b..762f9199 100644 --- a/static/data/abs/carbon_trimer_CC3_aug-cc-pVQZ_double.dat +++ b/static/data/abs/carbon_trimer_CC3_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_trimer_CC3_aug-cc-pVTZ_double.dat index e408c624..114ecd54 100644 --- a/static/data/abs/carbon_trimer_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_trimer_CC3_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_CCSDTQ_6-31+G(d)_double.dat b/static/data/abs/carbon_trimer_CCSDTQ_6-31+G(d)_double.dat index fbfd1332..734cde2c 100644 --- a/static/data/abs/carbon_trimer_CCSDTQ_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_trimer_CCSDTQ_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_CCSDTQ_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_trimer_CCSDTQ_aug-cc-pVDZ_double.dat index 2d109a56..1f206b2d 100644 --- a/static/data/abs/carbon_trimer_CCSDTQ_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_trimer_CCSDTQ_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_CCSDT_6-31+G(d)_double.dat b/static/data/abs/carbon_trimer_CCSDT_6-31+G(d)_double.dat index f3c67aa8..b1cbc54b 100644 --- a/static/data/abs/carbon_trimer_CCSDT_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_trimer_CCSDT_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVDZ_double.dat index 8130e7ab..b6f485dc 100644 --- a/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVQZ_double.dat index 9b9f62a2..5ad146ae 100644 --- a/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVQZ_double.dat +++ b/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVTZ_double.dat index ff537027..e90419cd 100644 --- a/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/carbon_trimer_PC-NEVPT2_6-31+G(d)_double.dat index ca64a715..cf50927e 100644 --- a/static/data/abs/carbon_trimer_PC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_trimer_PC-NEVPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVDZ_double.dat index 90a2676c..53134f44 100644 --- a/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVQZ_double.dat index 9601068b..0ce3e430 100644 --- a/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVTZ_double.dat index b83b66f3..23ba8311 100644 --- a/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/carbon_trimer_SC-NEVPT2_6-31+G(d)_double.dat index 84c03d4c..291bfdb4 100644 --- a/static/data/abs/carbon_trimer_SC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_trimer_SC-NEVPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVDZ_double.dat index d54e0f84..a31a1631 100644 --- a/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVQZ_double.dat index 845b8d70..68429e66 100644 --- a/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVTZ_double.dat index 1698d0e5..8733aab6 100644 --- a/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_TBE_CBS_double.dat b/static/data/abs/carbon_trimer_TBE_CBS_double.dat index 6b4a1757..6bf8d40e 100644 --- a/static/data/abs/carbon_trimer_TBE_CBS_double.dat +++ b/static/data/abs/carbon_trimer_TBE_CBS_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_exFCI_6-31+G(d)_double.dat b/static/data/abs/carbon_trimer_exFCI_6-31+G(d)_double.dat index 75c4dbba..9d48eef0 100644 --- a/static/data/abs/carbon_trimer_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_trimer_exFCI_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVDZ_double.dat index 821b1150..265291dd 100644 --- a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVQZ_double.dat index b500a4e0..0cf253fc 100644 --- a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVQZ_double.dat +++ b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVTZ_double.dat index c2604cae..6aeee669 100644 --- a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_CASPT2_6-31+G(d)_double.dat b/static/data/abs/ethylene_CASPT2_6-31+G(d)_double.dat index 218ccde4..e86f36be 100644 --- a/static/data/abs/ethylene_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/ethylene_CASPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_CASPT2_aug-cc-pVDZ_double.dat index 0d573cef..867e7272 100644 --- a/static/data/abs/ethylene_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/ethylene_CASPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/ethylene_CASPT2_aug-cc-pVQZ_double.dat index 0fe81fc8..df75d9ba 100644 --- a/static/data/abs/ethylene_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/ethylene_CASPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/ethylene_CASPT2_aug-cc-pVTZ_double.dat index 2c4e8e02..f81b81b4 100644 --- a/static/data/abs/ethylene_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/ethylene_CASPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_CC3_6-31+G(d)_double.dat b/static/data/abs/ethylene_CC3_6-31+G(d)_double.dat index c642954d..7c86339f 100644 --- a/static/data/abs/ethylene_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/ethylene_CC3_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_CC3_aug-cc-pVDZ_double.dat index bd8de2f2..cf2893a2 100644 --- a/static/data/abs/ethylene_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/ethylene_CC3_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_CC3_aug-cc-pVQZ_double.dat b/static/data/abs/ethylene_CC3_aug-cc-pVQZ_double.dat index 27862737..48288fb5 100644 --- a/static/data/abs/ethylene_CC3_aug-cc-pVQZ_double.dat +++ b/static/data/abs/ethylene_CC3_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/ethylene_CC3_aug-cc-pVTZ_double.dat index 371c799f..0fd03fd4 100644 --- a/static/data/abs/ethylene_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/ethylene_CC3_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_CCSDTQP_6-31+G(d)_double.dat b/static/data/abs/ethylene_CCSDTQP_6-31+G(d)_double.dat index 41a04381..b0003725 100644 --- a/static/data/abs/ethylene_CCSDTQP_6-31+G(d)_double.dat +++ b/static/data/abs/ethylene_CCSDTQP_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQP,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_CCSDTQ_6-31+G(d)_double.dat b/static/data/abs/ethylene_CCSDTQ_6-31+G(d)_double.dat index 665135e5..cd7e0c5a 100644 --- a/static/data/abs/ethylene_CCSDTQ_6-31+G(d)_double.dat +++ b/static/data/abs/ethylene_CCSDTQ_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ_double.dat index cd76dec4..49de88c3 100644 --- a/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ_double.dat +++ b/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_CCSDT_6-31+G(d)_double.dat b/static/data/abs/ethylene_CCSDT_6-31+G(d)_double.dat index 7ec38c55..5b3be180 100644 --- a/static/data/abs/ethylene_CCSDT_6-31+G(d)_double.dat +++ b/static/data/abs/ethylene_CCSDT_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_CCSDT_aug-cc-pVDZ_double.dat index af54f568..5e9047c7 100644 --- a/static/data/abs/ethylene_CCSDT_aug-cc-pVDZ_double.dat +++ b/static/data/abs/ethylene_CCSDT_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_MS-CASPT2_6-31+G(d)_double.dat b/static/data/abs/ethylene_MS-CASPT2_6-31+G(d)_double.dat index 05110437..71f3f449 100644 --- a/static/data/abs/ethylene_MS-CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/ethylene_MS-CASPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : MS-CASPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ_double.dat index 34bcbf5c..0d077646 100644 --- a/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : MS-CASPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ_double.dat index b2581023..97e583b7 100644 --- a/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : MS-CASPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ_double.dat index ed146916..25f76192 100644 --- a/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : MS-CASPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/ethylene_PC-NEVPT2_6-31+G(d)_double.dat index 53e3fbe6..fc1d1de8 100644 --- a/static/data/abs/ethylene_PC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/ethylene_PC-NEVPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ_double.dat index 083ff747..ed985803 100644 --- a/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ_double.dat index 4cb4ff9c..2e65f2ac 100644 --- a/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ_double.dat index ef663911..2f0415bc 100644 --- a/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/ethylene_SC-NEVPT2_6-31+G(d)_double.dat index 724039e1..2a1f55c5 100644 --- a/static/data/abs/ethylene_SC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/ethylene_SC-NEVPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ_double.dat index bc63622f..bb1db728 100644 --- a/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ_double.dat index 5c141427..badf42b0 100644 --- a/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ_double.dat index 499fc4cf..41dba022 100644 --- a/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_TBE_CBS_double.dat b/static/data/abs/ethylene_TBE_CBS_double.dat index 802d5023..90eac0c0 100644 --- a/static/data/abs/ethylene_TBE_CBS_double.dat +++ b/static/data/abs/ethylene_TBE_CBS_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_XMS-CASPT2_6-31+G(d)_double.dat b/static/data/abs/ethylene_XMS-CASPT2_6-31+G(d)_double.dat index 4b576dbe..ca53dd37 100644 --- a/static/data/abs/ethylene_XMS-CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/ethylene_XMS-CASPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : XMS-CASPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVDZ_double.dat index 33ac6558..976cf4d8 100644 --- a/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : XMS-CASPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ_double.dat index be8f7af6..441c2775 100644 --- a/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : XMS-CASPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVTZ_double.dat index 9e9b18fe..014e7a67 100644 --- a/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : XMS-CASPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_exFCI_6-31+G(d)_double.dat b/static/data/abs/ethylene_exFCI_6-31+G(d)_double.dat index 0a127af2..104658e9 100644 --- a/static/data/abs/ethylene_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/ethylene_exFCI_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_exFCI_aug-cc-pVDZ_double.dat index a04ded15..23cf81c0 100644 --- a/static/data/abs/ethylene_exFCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/ethylene_exFCI_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ethylene_exFCI_aug-cc-pVTZ_double.dat b/static/data/abs/ethylene_exFCI_aug-cc-pVTZ_double.dat index 252fc647..7bb1a8ca 100644 --- a/static/data/abs/ethylene_exFCI_aug-cc-pVTZ_double.dat +++ b/static/data/abs/ethylene_exFCI_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_CASPT2_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_CASPT2_6-31+G(d)_double.dat index bb57d5ef..1a70caa5 100644 --- a/static/data/abs/formaldehyde_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/formaldehyde_CASPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ_double.dat index b78cdab2..2f4810cc 100644 --- a/static/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ_double.dat index d020939f..5f9c7f15 100644 --- a/static/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ_double.dat index ed2cbab0..2fd27b8a 100644 --- a/static/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_CC3_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_CC3_6-31+G(d)_double.dat index 3a2e0869..f5993607 100644 --- a/static/data/abs/formaldehyde_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/formaldehyde_CC3_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ_double.dat index 070c7ad2..b729ea93 100644 --- a/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_CC3_aug-cc-pVQZ_double.dat b/static/data/abs/formaldehyde_CC3_aug-cc-pVQZ_double.dat index 8200acd8..5158e607 100644 --- a/static/data/abs/formaldehyde_CC3_aug-cc-pVQZ_double.dat +++ b/static/data/abs/formaldehyde_CC3_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ_double.dat index 976b1c84..5d5af9db 100644 --- a/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_CCSDTQP_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_CCSDTQP_6-31+G(d)_double.dat index 215b2432..7ea991d8 100644 --- a/static/data/abs/formaldehyde_CCSDTQP_6-31+G(d)_double.dat +++ b/static/data/abs/formaldehyde_CCSDTQP_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQP,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_CCSDTQ_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_CCSDTQ_6-31+G(d)_double.dat index 268cd9db..18d3913a 100644 --- a/static/data/abs/formaldehyde_CCSDTQ_6-31+G(d)_double.dat +++ b/static/data/abs/formaldehyde_CCSDTQ_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ_double.dat index 354996d5..6164ded7 100644 --- a/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ_double.dat +++ b/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_CCSDT_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_CCSDT_6-31+G(d)_double.dat index 6af98de9..2078cc0b 100644 --- a/static/data/abs/formaldehyde_CCSDT_6-31+G(d)_double.dat +++ b/static/data/abs/formaldehyde_CCSDT_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ_double.dat index 2e01a306..3907c7bd 100644 --- a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ_double.dat +++ b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ_double.dat b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ_double.dat index 2f035b66..2c9476b6 100644 --- a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ_double.dat +++ b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ_double.dat b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ_double.dat index fc0410c2..583ab2b8 100644 --- a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ_double.dat +++ b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_MS-CASPT2_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_MS-CASPT2_6-31+G(d)_double.dat index bf6182ab..f50641c6 100644 --- a/static/data/abs/formaldehyde_MS-CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/formaldehyde_MS-CASPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : MS-CASPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ_double.dat index 95ed1441..de7994d4 100644 --- a/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : MS-CASPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ_double.dat index e6cff9e7..9a728957 100644 --- a/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : MS-CASPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ_double.dat index 57fd33f1..1091dcb1 100644 --- a/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : MS-CASPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d)_double.dat index 3e9b65ee..96bb18ca 100644 --- a/static/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ_double.dat index 5493fc74..0fda5bf5 100644 --- a/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ_double.dat index 473d4c48..8983c7a4 100644 --- a/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ_double.dat index 2313164b..39a657e7 100644 --- a/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_SC-NEVPT2_6-31+G(d)_double.dat index 7367a833..bd6ff56a 100644 --- a/static/data/abs/formaldehyde_SC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/formaldehyde_SC-NEVPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVDZ_double.dat index b64e732a..47373d47 100644 --- a/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ_double.dat index 352a2957..a3d0915b 100644 --- a/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ_double.dat index 5fd8111a..8939d485 100644 --- a/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_TBE_CBS_double.dat b/static/data/abs/formaldehyde_TBE_CBS_double.dat index d6d1a02a..01584f3c 100644 --- a/static/data/abs/formaldehyde_TBE_CBS_double.dat +++ b/static/data/abs/formaldehyde_TBE_CBS_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_XMS-CASPT2_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_XMS-CASPT2_6-31+G(d)_double.dat index 6a57ce9a..ba2eea23 100644 --- a/static/data/abs/formaldehyde_XMS-CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/formaldehyde_XMS-CASPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : XMS-CASPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVDZ_double.dat index 0cffb6b7..9b82a5cf 100644 --- a/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : XMS-CASPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ_double.dat index 3eb7c0b1..828a1d04 100644 --- a/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : XMS-CASPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ_double.dat index c1e71628..a8c369be 100644 --- a/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : XMS-CASPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_exFCI_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_exFCI_6-31+G(d)_double.dat index 84320375..9429788d 100644 --- a/static/data/abs/formaldehyde_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/formaldehyde_exFCI_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ_double.dat index 60b318c1..dcde73fc 100644 --- a/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ_double.dat b/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ_double.dat index 33a65280..5ff63eab 100644 --- a/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ_double.dat +++ b/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_CASPT2_6-31+G(d)_double.dat b/static/data/abs/glyoxal_CASPT2_6-31+G(d)_double.dat index 1616f39a..af8e7df9 100644 --- a/static/data/abs/glyoxal_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/glyoxal_CASPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/glyoxal_CASPT2_aug-cc-pVDZ_double.dat index 984ff611..f0586d32 100644 --- a/static/data/abs/glyoxal_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/glyoxal_CASPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/glyoxal_CASPT2_aug-cc-pVQZ_double.dat index 9c1962b5..82f4e29f 100644 --- a/static/data/abs/glyoxal_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/glyoxal_CASPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/glyoxal_CASPT2_aug-cc-pVTZ_double.dat index b6e4955c..3a32f908 100644 --- a/static/data/abs/glyoxal_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/glyoxal_CASPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_CC3_6-31+G(d)_double.dat b/static/data/abs/glyoxal_CC3_6-31+G(d)_double.dat index 5656db9b..14620fa6 100644 --- a/static/data/abs/glyoxal_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/glyoxal_CC3_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/glyoxal_CC3_aug-cc-pVDZ_double.dat index 5421ed1a..aa190489 100644 --- a/static/data/abs/glyoxal_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/glyoxal_CC3_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_CC3_aug-cc-pVQZ_double.dat b/static/data/abs/glyoxal_CC3_aug-cc-pVQZ_double.dat index 3f297b9f..4e06ffae 100644 --- a/static/data/abs/glyoxal_CC3_aug-cc-pVQZ_double.dat +++ b/static/data/abs/glyoxal_CC3_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/glyoxal_CC3_aug-cc-pVTZ_double.dat index bf19a36e..97695a4f 100644 --- a/static/data/abs/glyoxal_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/glyoxal_CC3_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_CCSDT_6-31+G(d)_double.dat b/static/data/abs/glyoxal_CCSDT_6-31+G(d)_double.dat index 793e4e13..e5b79be1 100644 --- a/static/data/abs/glyoxal_CCSDT_6-31+G(d)_double.dat +++ b/static/data/abs/glyoxal_CCSDT_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ_double.dat index f5e8da0c..0889f173 100644 --- a/static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ_double.dat +++ b/static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ_double.dat b/static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ_double.dat index d02d2b0b..93ba39d0 100644 --- a/static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ_double.dat +++ b/static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/glyoxal_PC-NEVPT2_6-31+G(d)_double.dat index ce625dd7..fd2a4484 100644 --- a/static/data/abs/glyoxal_PC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/glyoxal_PC-NEVPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ_double.dat index 1529a2af..07d82fbd 100644 --- a/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ_double.dat index e16507f8..9d4a24b3 100644 --- a/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ_double.dat index 2fc6719e..459677d8 100644 --- a/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/glyoxal_SC-NEVPT2_6-31+G(d)_double.dat index 117e4510..e03f55b1 100644 --- a/static/data/abs/glyoxal_SC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/glyoxal_SC-NEVPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ_double.dat index 4b158d69..d558586b 100644 --- a/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ_double.dat index 59e031f9..3444972f 100644 --- a/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ_double.dat index 74850f94..ce41ae27 100644 --- a/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_TBE_CBS_double.dat b/static/data/abs/glyoxal_TBE_CBS_double.dat index ad79731c..82c54dc5 100644 --- a/static/data/abs/glyoxal_TBE_CBS_double.dat +++ b/static/data/abs/glyoxal_TBE_CBS_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_exFCI_6-31+G(d)_double.dat b/static/data/abs/glyoxal_exFCI_6-31+G(d)_double.dat index 051cd470..c3b5551b 100644 --- a/static/data/abs/glyoxal_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/glyoxal_exFCI_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/glyoxal_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/glyoxal_exFCI_aug-cc-pVDZ_double.dat index 88690f31..98236199 100644 --- a/static/data/abs/glyoxal_exFCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/glyoxal_exFCI_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_CASPT2_6-31+G(d)_double.dat b/static/data/abs/hexatriene_CASPT2_6-31+G(d)_double.dat index 64816343..c73b0d14 100644 --- a/static/data/abs/hexatriene_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/hexatriene_CASPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,6-31+G(d) -# geom : +# geom : CCSD(T),aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/hexatriene_CASPT2_aug-cc-pVDZ_double.dat index 8a74998b..9d9e6d6d 100644 --- a/static/data/abs/hexatriene_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/hexatriene_CASPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVDZ -# geom : +# geom : CCSD(T),aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/hexatriene_CASPT2_aug-cc-pVQZ_double.dat index 8f8e4d2f..3fa0e233 100644 --- a/static/data/abs/hexatriene_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/hexatriene_CASPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVQZ -# geom : +# geom : CCSD(T),aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/hexatriene_CASPT2_aug-cc-pVTZ_double.dat index aedb8963..8a130dfd 100644 --- a/static/data/abs/hexatriene_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/hexatriene_CASPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVTZ -# geom : +# geom : CCSD(T),aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_CC3_6-31+G(d)_double.dat b/static/data/abs/hexatriene_CC3_6-31+G(d)_double.dat index 8cb1160c..d3f62e92 100644 --- a/static/data/abs/hexatriene_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/hexatriene_CC3_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CCSD(T),aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/hexatriene_CC3_aug-cc-pVDZ_double.dat index 686705f4..565bc8da 100644 --- a/static/data/abs/hexatriene_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/hexatriene_CC3_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CCSD(T),aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_CCSDT_6-31+G(d)_double.dat b/static/data/abs/hexatriene_CCSDT_6-31+G(d)_double.dat index a56e7b37..815a866a 100644 --- a/static/data/abs/hexatriene_CCSDT_6-31+G(d)_double.dat +++ b/static/data/abs/hexatriene_CCSDT_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,6-31+G(d) -# geom : +# geom : CCSD(T),aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/hexatriene_PC-NEVPT2_6-31+G(d)_double.dat index 214cb67f..54f51939 100644 --- a/static/data/abs/hexatriene_PC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/hexatriene_PC-NEVPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,6-31+G(d) -# geom : +# geom : CCSD(T),aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ_double.dat index ff077a42..959bb4d7 100644 --- a/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVDZ -# geom : +# geom : CCSD(T),aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ_double.dat index a770ec6a..836415c7 100644 --- a/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVQZ -# geom : +# geom : CCSD(T),aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ_double.dat index 4065b6f9..d9d4aeaf 100644 --- a/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVTZ -# geom : +# geom : CCSD(T),aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/hexatriene_SC-NEVPT2_6-31+G(d)_double.dat index f30bb5e0..f80a875b 100644 --- a/static/data/abs/hexatriene_SC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/hexatriene_SC-NEVPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,6-31+G(d) -# geom : +# geom : CCSD(T),aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ_double.dat index ee2be88a..0204ebe9 100644 --- a/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVDZ -# geom : +# geom : CCSD(T),aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ_double.dat index 1325f501..97258002 100644 --- a/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVQZ -# geom : +# geom : CCSD(T),aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ_double.dat index 760573fc..a01415aa 100644 --- a/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVTZ -# geom : +# geom : CCSD(T),aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_TBE_CBS_double.dat b/static/data/abs/hexatriene_TBE_CBS_double.dat index 4fc53d63..6eb900b4 100644 --- a/static/data/abs/hexatriene_TBE_CBS_double.dat +++ b/static/data/abs/hexatriene_TBE_CBS_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CCSD(T),aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_CASPT2_6-31+G(d)_double.dat b/static/data/abs/nitrosomethane_CASPT2_6-31+G(d)_double.dat index 81cc7367..b2a1e766 100644 --- a/static/data/abs/nitrosomethane_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/nitrosomethane_CASPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ_double.dat index cc99e34b..664b00d6 100644 --- a/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ_double.dat index dfe9e1f2..b77c3e9a 100644 --- a/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ_double.dat index 93af4464..597fd7b7 100644 --- a/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_CC3_6-31+G(d)_double.dat b/static/data/abs/nitrosomethane_CC3_6-31+G(d)_double.dat index 286e527a..67f01e3c 100644 --- a/static/data/abs/nitrosomethane_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/nitrosomethane_CC3_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ_double.dat index b8423f91..c2381756 100644 --- a/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ_double.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ_double.dat index 1ae21867..f90e03a6 100644 --- a/static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ_double.dat +++ b/static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_double.dat index 741aa0eb..2cd11fd4 100644 --- a/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_CCSDT_6-31+G(d)_double.dat b/static/data/abs/nitrosomethane_CCSDT_6-31+G(d)_double.dat index 8fd9591e..5535b523 100644 --- a/static/data/abs/nitrosomethane_CCSDT_6-31+G(d)_double.dat +++ b/static/data/abs/nitrosomethane_CCSDT_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ_double.dat index 4b281848..fa0f1c2c 100644 --- a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ_double.dat b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ_double.dat index 8d34d5ce..18c90245 100644 --- a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d)_double.dat index d2c29c81..a7546fd4 100644 --- a/static/data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ_double.dat index cde11a66..6c3580bc 100644 --- a/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ_double.dat index a799ebf0..dbf8618d 100644 --- a/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ_double.dat index d7a7ac12..e813554c 100644 --- a/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d)_double.dat index 69652f0a..65f2b66e 100644 --- a/static/data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ_double.dat index 4423d84c..5a673bbf 100644 --- a/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ_double.dat index 37975b56..04e9f26c 100644 --- a/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ_double.dat index 939e0794..6db9faf1 100644 --- a/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_TBE_CBS_double.dat b/static/data/abs/nitrosomethane_TBE_CBS_double.dat index d2577d19..243ed48e 100644 --- a/static/data/abs/nitrosomethane_TBE_CBS_double.dat +++ b/static/data/abs/nitrosomethane_TBE_CBS_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_exFCI_6-31+G(d)_double.dat b/static/data/abs/nitrosomethane_exFCI_6-31+G(d)_double.dat index 7684d509..c5c97b96 100644 --- a/static/data/abs/nitrosomethane_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/nitrosomethane_exFCI_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ_double.dat index e6c8afdf..4cfb34a9 100644 --- a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ_double.dat b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ_double.dat index b1da6907..375dc737 100644 --- a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_CASPT2_6-31+G(d)_double.dat b/static/data/abs/nitroxyl_CASPT2_6-31+G(d)_double.dat index 86b09c18..fb189fd3 100644 --- a/static/data/abs/nitroxyl_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/nitroxyl_CASPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ_double.dat index 02c63f22..d01e8b00 100644 --- a/static/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ_double.dat index f140f84b..9a859122 100644 --- a/static/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ_double.dat index a1bccf89..1e597718 100644 --- a/static/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_CC3_6-31+G(d)_double.dat b/static/data/abs/nitroxyl_CC3_6-31+G(d)_double.dat index cde1f952..9c427d69 100644 --- a/static/data/abs/nitroxyl_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/nitroxyl_CC3_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/nitroxyl_CC3_aug-cc-pVDZ_double.dat index 326f9542..3c97e50a 100644 --- a/static/data/abs/nitroxyl_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitroxyl_CC3_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_CC3_aug-cc-pVQZ_double.dat b/static/data/abs/nitroxyl_CC3_aug-cc-pVQZ_double.dat index 0ec62159..23ab03a5 100644 --- a/static/data/abs/nitroxyl_CC3_aug-cc-pVQZ_double.dat +++ b/static/data/abs/nitroxyl_CC3_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ_double.dat index 54de99d8..bb446eaa 100644 --- a/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_CCSDTQP_6-31+G(d)_double.dat b/static/data/abs/nitroxyl_CCSDTQP_6-31+G(d)_double.dat index 80e1057e..84d99c78 100644 --- a/static/data/abs/nitroxyl_CCSDTQP_6-31+G(d)_double.dat +++ b/static/data/abs/nitroxyl_CCSDTQP_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQP,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_CCSDTQ_6-31+G(d)_double.dat b/static/data/abs/nitroxyl_CCSDTQ_6-31+G(d)_double.dat index c7eb5d23..1f4cfc7d 100644 --- a/static/data/abs/nitroxyl_CCSDTQ_6-31+G(d)_double.dat +++ b/static/data/abs/nitroxyl_CCSDTQ_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ_double.dat b/static/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ_double.dat index aa725191..c09a6630 100644 --- a/static/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_CCSDT_6-31+G(d)_double.dat b/static/data/abs/nitroxyl_CCSDT_6-31+G(d)_double.dat index 03d5c99b..d53bf528 100644 --- a/static/data/abs/nitroxyl_CCSDT_6-31+G(d)_double.dat +++ b/static/data/abs/nitroxyl_CCSDT_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ_double.dat index 6914340a..f04cfa91 100644 --- a/static/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ_double.dat b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ_double.dat index 0342f8de..bb2ef7cc 100644 --- a/static/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ_double.dat +++ b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ_double.dat b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ_double.dat index ed9da23e..9e795161 100644 --- a/static/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/nitroxyl_PC-NEVPT2_6-31+G(d)_double.dat index c1e7ee78..b2341882 100644 --- a/static/data/abs/nitroxyl_PC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/nitroxyl_PC-NEVPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ_double.dat index 23b643d4..95d637c0 100644 --- a/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ_double.dat index 56c1b5c2..6a1d2b01 100644 --- a/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ_double.dat index 67345fbf..d51f9af9 100644 --- a/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/nitroxyl_SC-NEVPT2_6-31+G(d)_double.dat index f33b7d75..10379d12 100644 --- a/static/data/abs/nitroxyl_SC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/nitroxyl_SC-NEVPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ_double.dat index 705aa44f..fd9667aa 100644 --- a/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ_double.dat index 2158bc45..b4d89bed 100644 --- a/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ_double.dat index 63edfea0..6be06022 100644 --- a/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_TBE_CBS_double.dat b/static/data/abs/nitroxyl_TBE_CBS_double.dat index ffa3e684..cd8f94fd 100644 --- a/static/data/abs/nitroxyl_TBE_CBS_double.dat +++ b/static/data/abs/nitroxyl_TBE_CBS_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_exFCI_6-31+G(d)_double.dat b/static/data/abs/nitroxyl_exFCI_6-31+G(d)_double.dat index d2268cd7..1b8eafd8 100644 --- a/static/data/abs/nitroxyl_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/nitroxyl_exFCI_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/nitroxyl_exFCI_aug-cc-pVDZ_double.dat index 17f83bfa..e2aae64a 100644 --- a/static/data/abs/nitroxyl_exFCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitroxyl_exFCI_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_exFCI_aug-cc-pVQZ_double.dat b/static/data/abs/nitroxyl_exFCI_aug-cc-pVQZ_double.dat index ac8df896..c8503d86 100644 --- a/static/data/abs/nitroxyl_exFCI_aug-cc-pVQZ_double.dat +++ b/static/data/abs/nitroxyl_exFCI_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_exFCI_aug-cc-pVTZ_double.dat b/static/data/abs/nitroxyl_exFCI_aug-cc-pVTZ_double.dat index 84a22b8e..0d09275a 100644 --- a/static/data/abs/nitroxyl_exFCI_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitroxyl_exFCI_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : exFCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrazine_CASPT2_6-31+G(d)_double.dat b/static/data/abs/pyrazine_CASPT2_6-31+G(d)_double.dat index 4549a161..9989697d 100644 --- a/static/data/abs/pyrazine_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/pyrazine_CASPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrazine_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/pyrazine_CASPT2_aug-cc-pVDZ_double.dat index 9edb4df0..a9e32934 100644 --- a/static/data/abs/pyrazine_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/pyrazine_CASPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrazine_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/pyrazine_CASPT2_aug-cc-pVQZ_double.dat index 7cc6d2e4..4dea6176 100644 --- a/static/data/abs/pyrazine_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/pyrazine_CASPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrazine_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/pyrazine_CASPT2_aug-cc-pVTZ_double.dat index 457b11c1..759c70e6 100644 --- a/static/data/abs/pyrazine_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/pyrazine_CASPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrazine_CC3_6-31+G(d)_double.dat b/static/data/abs/pyrazine_CC3_6-31+G(d)_double.dat index f566d503..8c7172ab 100644 --- a/static/data/abs/pyrazine_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/pyrazine_CC3_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrazine_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/pyrazine_CC3_aug-cc-pVDZ_double.dat index a2760769..1a843300 100644 --- a/static/data/abs/pyrazine_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/pyrazine_CC3_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrazine_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/pyrazine_CC3_aug-cc-pVTZ_double.dat index 782161ce..6d8e1d2b 100644 --- a/static/data/abs/pyrazine_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/pyrazine_CC3_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrazine_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/pyrazine_PC-NEVPT2_6-31+G(d)_double.dat index 82f8b15b..45ccb490 100644 --- a/static/data/abs/pyrazine_PC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/pyrazine_PC-NEVPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat index 1b2186a5..0124a6eb 100644 --- a/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat index 3c0f82bf..354176e3 100644 --- a/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat index c7832ba3..9d203873 100644 --- a/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrazine_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/pyrazine_SC-NEVPT2_6-31+G(d)_double.dat index 5fdba3a4..8f4d5aea 100644 --- a/static/data/abs/pyrazine_SC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/pyrazine_SC-NEVPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat index 01afd49e..fdb4f0c2 100644 --- a/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat index b71e3322..9829a337 100644 --- a/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat index 09756fda..68e57a34 100644 --- a/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/pyrazine_TBE_CBS_double.dat b/static/data/abs/pyrazine_TBE_CBS_double.dat index e3ff3829..7c6f4bc6 100644 --- a/static/data/abs/pyrazine_TBE_CBS_double.dat +++ b/static/data/abs/pyrazine_TBE_CBS_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_CASPT2_6-31+G(d)_double.dat b/static/data/abs/tetrazine_CASPT2_6-31+G(d)_double.dat index d47edebc..ae8d5c6f 100644 --- a/static/data/abs/tetrazine_CASPT2_6-31+G(d)_double.dat +++ b/static/data/abs/tetrazine_CASPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_CASPT2_aug-cc-pVDZ_double.dat b/static/data/abs/tetrazine_CASPT2_aug-cc-pVDZ_double.dat index 732d266c..0150f380 100644 --- a/static/data/abs/tetrazine_CASPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/tetrazine_CASPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_CASPT2_aug-cc-pVQZ_double.dat b/static/data/abs/tetrazine_CASPT2_aug-cc-pVQZ_double.dat index c7a44498..f9a70e17 100644 --- a/static/data/abs/tetrazine_CASPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/tetrazine_CASPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_CASPT2_aug-cc-pVTZ_double.dat b/static/data/abs/tetrazine_CASPT2_aug-cc-pVTZ_double.dat index 0a3cf050..074eaefd 100644 --- a/static/data/abs/tetrazine_CASPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/tetrazine_CASPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CASPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_CC3_6-31+G(d)_double.dat b/static/data/abs/tetrazine_CC3_6-31+G(d)_double.dat index 74fb60a5..f3756bc8 100644 --- a/static/data/abs/tetrazine_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/tetrazine_CC3_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/tetrazine_CC3_aug-cc-pVDZ_double.dat index e004f069..acfc4490 100644 --- a/static/data/abs/tetrazine_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/tetrazine_CC3_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_CC3_aug-cc-pVQZ_double.dat b/static/data/abs/tetrazine_CC3_aug-cc-pVQZ_double.dat index ef69624d..de3bc7ad 100644 --- a/static/data/abs/tetrazine_CC3_aug-cc-pVQZ_double.dat +++ b/static/data/abs/tetrazine_CC3_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/tetrazine_CC3_aug-cc-pVTZ_double.dat index 58dace0d..cfe1d050 100644 --- a/static/data/abs/tetrazine_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/tetrazine_CC3_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_CCSDT_6-31+G(d)_double.dat b/static/data/abs/tetrazine_CCSDT_6-31+G(d)_double.dat index c8046118..ccab2b96 100644 --- a/static/data/abs/tetrazine_CCSDT_6-31+G(d)_double.dat +++ b/static/data/abs/tetrazine_CCSDT_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ_double.dat index 1c7a643a..914792ce 100644 --- a/static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ_double.dat +++ b/static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_PC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/tetrazine_PC-NEVPT2_6-31+G(d)_double.dat index 3f0b9058..4e179bc7 100644 --- a/static/data/abs/tetrazine_PC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/tetrazine_PC-NEVPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat index afbe1bc3..4b23b270 100644 --- a/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat index 1346eceb..20cba36d 100644 --- a/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat index 8d93340d..a4045052 100644 --- a/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : PC-NEVPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_SC-NEVPT2_6-31+G(d)_double.dat b/static/data/abs/tetrazine_SC-NEVPT2_6-31+G(d)_double.dat index 32c196a8..ee33a034 100644 --- a/static/data/abs/tetrazine_SC-NEVPT2_6-31+G(d)_double.dat +++ b/static/data/abs/tetrazine_SC-NEVPT2_6-31+G(d)_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat index bb910223..3109849d 100644 --- a/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat +++ b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat index 6a4902d8..8559d0ab 100644 --- a/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat +++ b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat index 41d14c38..7d3001a9 100644 --- a/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat +++ b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SC-NEVPT2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/tetrazine_TBE_CBS_double.dat b/static/data/abs/tetrazine_TBE_CBS_double.dat index 454e9a37..b11af73f 100644 --- a/static/data/abs/tetrazine_TBE_CBS_double.dat +++ b/static/data/abs/tetrazine_TBE_CBS_double.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b01205 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe From 4dc8acdef23f7ac70c3f1bdf0705d5d4258d172e Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Fri, 28 Aug 2020 15:02:31 +0200 Subject: [PATCH 4/8] Add beryllium "geometry" --- static/data/structures/10/1021/acs/jctc/8b01205/beryllium.xyz | 3 +++ 1 file changed, 3 insertions(+) create mode 100644 static/data/structures/10/1021/acs/jctc/8b01205/beryllium.xyz diff --git a/static/data/structures/10/1021/acs/jctc/8b01205/beryllium.xyz b/static/data/structures/10/1021/acs/jctc/8b01205/beryllium.xyz new file mode 100644 index 00000000..932b8e61 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/8b01205/beryllium.xyz @@ -0,0 +1,3 @@ +1 + +Be 0.00000000 0.00000000 0.00000000 From ed4091eb1361649b9145c28417e7320d04a481bb Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Fri, 28 Aug 2020 15:04:40 +0200 Subject: [PATCH 5/8] Add metadatas for QUEST#2 geometries --- static/data/structures/10/1021/acs/jctc/8b01205/acrolein.xyz | 2 +- static/data/structures/10/1021/acs/jctc/8b01205/benzene.xyz | 2 +- static/data/structures/10/1021/acs/jctc/8b01205/beryllium.xyz | 2 +- static/data/structures/10/1021/acs/jctc/8b01205/butadiene.xyz | 2 +- .../data/structures/10/1021/acs/jctc/8b01205/carbon_dimer.xyz | 2 +- .../data/structures/10/1021/acs/jctc/8b01205/carbon_trimer.xyz | 2 +- static/data/structures/10/1021/acs/jctc/8b01205/ethylene.xyz | 2 +- .../data/structures/10/1021/acs/jctc/8b01205/formaldehyde.xyz | 2 +- static/data/structures/10/1021/acs/jctc/8b01205/glyoxal.xyz | 2 +- static/data/structures/10/1021/acs/jctc/8b01205/hexatriene.xyz | 2 +- .../data/structures/10/1021/acs/jctc/8b01205/nitrosomethane.xyz | 2 +- static/data/structures/10/1021/acs/jctc/8b01205/nitroxyl.xyz | 2 +- static/data/structures/10/1021/acs/jctc/8b01205/pyrazine.xyz | 2 +- static/data/structures/10/1021/acs/jctc/8b01205/tetrazine.xyz | 2 +- 14 files changed, 14 insertions(+), 14 deletions(-) diff --git a/static/data/structures/10/1021/acs/jctc/8b01205/acrolein.xyz b/static/data/structures/10/1021/acs/jctc/8b01205/acrolein.xyz index 88e72724..a7d42fe2 100644 --- a/static/data/structures/10/1021/acs/jctc/8b01205/acrolein.xyz +++ b/static/data/structures/10/1021/acs/jctc/8b01205/acrolein.xyz @@ -1,5 +1,5 @@ 8 -^1A^\prime,CC3 +^1A^\prime,CC3,aug-cc-pVTZ C -0.59080028 -0.36168618 0.00000000 C 0.63844091 0.44299839 0.00000000 C 1.83535092 -0.15278741 0.00000000 diff --git a/static/data/structures/10/1021/acs/jctc/8b01205/benzene.xyz b/static/data/structures/10/1021/acs/jctc/8b01205/benzene.xyz index 3fed5c4b..862ad46f 100644 --- a/static/data/structures/10/1021/acs/jctc/8b01205/benzene.xyz +++ b/static/data/structures/10/1021/acs/jctc/8b01205/benzene.xyz @@ -1,5 +1,5 @@ 12 - +^1A_{1g},CC3,aug-cc-pVTZ C 0.00000000 1.39250319 0.00000000 C -1.20594314 0.69625160 0.00000000 C -1.20594314 -0.69625160 0.00000000 diff --git a/static/data/structures/10/1021/acs/jctc/8b01205/beryllium.xyz b/static/data/structures/10/1021/acs/jctc/8b01205/beryllium.xyz index 932b8e61..6424db51 100644 --- a/static/data/structures/10/1021/acs/jctc/8b01205/beryllium.xyz +++ b/static/data/structures/10/1021/acs/jctc/8b01205/beryllium.xyz @@ -1,3 +1,3 @@ 1 - +^1S Be 0.00000000 0.00000000 0.00000000 diff --git a/static/data/structures/10/1021/acs/jctc/8b01205/butadiene.xyz b/static/data/structures/10/1021/acs/jctc/8b01205/butadiene.xyz index 7d749621..ddb9cbeb 100644 --- a/static/data/structures/10/1021/acs/jctc/8b01205/butadiene.xyz +++ b/static/data/structures/10/1021/acs/jctc/8b01205/butadiene.xyz @@ -1,5 +1,5 @@ 10 - +^1A_g,CC3,aug-cc-pVTZ C 0.60673471 0.00000000 0.39936380 C -0.60673471 0.00000000 -0.39936380 C 1.84223863 0.00000000 -0.11897388 diff --git a/static/data/structures/10/1021/acs/jctc/8b01205/carbon_dimer.xyz b/static/data/structures/10/1021/acs/jctc/8b01205/carbon_dimer.xyz index 241c5e8d..002af56b 100644 --- a/static/data/structures/10/1021/acs/jctc/8b01205/carbon_dimer.xyz +++ b/static/data/structures/10/1021/acs/jctc/8b01205/carbon_dimer.xyz @@ -1,4 +1,4 @@ 2 - +^1\Sigma_g^+,CC3,aug-cc-pVTZ C 0.00000000 0.00000000 0.62402126 C 0.00000000 0.00000000 -0.62402126 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/8b01205/carbon_trimer.xyz b/static/data/structures/10/1021/acs/jctc/8b01205/carbon_trimer.xyz index 53ec77cf..4537bbbb 100644 --- a/static/data/structures/10/1021/acs/jctc/8b01205/carbon_trimer.xyz +++ b/static/data/structures/10/1021/acs/jctc/8b01205/carbon_trimer.xyz @@ -1,5 +1,5 @@ 3 - +^1\Sigma_g^+,CC3,aug-cc-pVTZ C 0.00000000 0.00000000 0.00000000 C 0.00000000 0.00000000 1.29831307 C 0.00000000 0.00000000 -1.29831307 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/8b01205/ethylene.xyz b/static/data/structures/10/1021/acs/jctc/8b01205/ethylene.xyz index b40f047e..2996ffb7 100644 --- a/static/data/structures/10/1021/acs/jctc/8b01205/ethylene.xyz +++ b/static/data/structures/10/1021/acs/jctc/8b01205/ethylene.xyz @@ -1,5 +1,5 @@ 6 - +^1A_g,CC3,aug-cc-pVTZ C 0.00000000 0.66690396 0.00000000 C 0.00000000 -0.66690396 0.00000000 H 0.00000000 1.22952195 0.92229064 diff --git a/static/data/structures/10/1021/acs/jctc/8b01205/formaldehyde.xyz b/static/data/structures/10/1021/acs/jctc/8b01205/formaldehyde.xyz index e01b3589..02bce7a6 100644 --- a/static/data/structures/10/1021/acs/jctc/8b01205/formaldehyde.xyz +++ b/static/data/structures/10/1021/acs/jctc/8b01205/formaldehyde.xyz @@ -1,5 +1,5 @@ 4 - +^1A_1,CC3,aug-cc-pVTZ C 0.00000000 0.00000000 -0.60298508 O 0.00000000 0.00000000 0.60539399 H 0.00000000 0.93467313 -1.18217476 diff --git a/static/data/structures/10/1021/acs/jctc/8b01205/glyoxal.xyz b/static/data/structures/10/1021/acs/jctc/8b01205/glyoxal.xyz index 86b3dd32..5cfd7944 100644 --- a/static/data/structures/10/1021/acs/jctc/8b01205/glyoxal.xyz +++ b/static/data/structures/10/1021/acs/jctc/8b01205/glyoxal.xyz @@ -1,5 +1,5 @@ 6 - +^1A_g,CC3,aug-cc-pVTZ C 0.64221096 0.40132913 0.00000000 C -0.64221096 -0.40132913 0.00000000 O 1.72290261 -0.13998423 0.00000000 diff --git a/static/data/structures/10/1021/acs/jctc/8b01205/hexatriene.xyz b/static/data/structures/10/1021/acs/jctc/8b01205/hexatriene.xyz index 1d408311..1e99567e 100644 --- a/static/data/structures/10/1021/acs/jctc/8b01205/hexatriene.xyz +++ b/static/data/structures/10/1021/acs/jctc/8b01205/hexatriene.xyz @@ -1,5 +1,5 @@ 14 - +^1A_g,CCSD(T),aug-cc-pVTZ C -0.0001310 0.6729979 0.0000000 C 0.0001310 -0.6729979 0.0000000 C 1.2017199 1.4805689 0.0000000 diff --git a/static/data/structures/10/1021/acs/jctc/8b01205/nitrosomethane.xyz b/static/data/structures/10/1021/acs/jctc/8b01205/nitrosomethane.xyz index d8ffd1ca..f5663859 100644 --- a/static/data/structures/10/1021/acs/jctc/8b01205/nitrosomethane.xyz +++ b/static/data/structures/10/1021/acs/jctc/8b01205/nitrosomethane.xyz @@ -1,5 +1,5 @@ 6 - +^1A^\prime,CC3,aug-cc-pVTZ C -0.94419297 0.00000000 -0.56740524 N -0.00286683 0.00000000 0.57183096 O 1.15791903 0.00000000 0.22993880 diff --git a/static/data/structures/10/1021/acs/jctc/8b01205/nitroxyl.xyz b/static/data/structures/10/1021/acs/jctc/8b01205/nitroxyl.xyz index e537a39b..871499a8 100644 --- a/static/data/structures/10/1021/acs/jctc/8b01205/nitroxyl.xyz +++ b/static/data/structures/10/1021/acs/jctc/8b01205/nitroxyl.xyz @@ -1,5 +1,5 @@ 3 - +^1A^\prime,CC3,aug-cc-pVTZ O 0.11165478 0.00000000 1.14017824 N -0.23694895 0.00000000 -0.01899356 H 0.62529418 0.00000000 -0.62118467 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/8b01205/pyrazine.xyz b/static/data/structures/10/1021/acs/jctc/8b01205/pyrazine.xyz index c69c4aa0..9ba16bc7 100644 --- a/static/data/structures/10/1021/acs/jctc/8b01205/pyrazine.xyz +++ b/static/data/structures/10/1021/acs/jctc/8b01205/pyrazine.xyz @@ -1,5 +1,5 @@ 10 - +^1A_g,,CC3,aug-cc-pVTZ N -1.41089287 0.00000000 0.00000000 N 1.41089287 0.00000000 0.00000000 C -0.69592552 1.12814594 0.00000000 diff --git a/static/data/structures/10/1021/acs/jctc/8b01205/tetrazine.xyz b/static/data/structures/10/1021/acs/jctc/8b01205/tetrazine.xyz index f88640da..a98a9368 100644 --- a/static/data/structures/10/1021/acs/jctc/8b01205/tetrazine.xyz +++ b/static/data/structures/10/1021/acs/jctc/8b01205/tetrazine.xyz @@ -1,5 +1,5 @@ 8 - +^1A_g,CC3,aug-cc-pVTZ C 0.00000000 0.00000000 0.66705080 C 0.00000000 0.00000000 -0.66705080 N 0.00000000 0.63194945 0.34996078 From 7280632d779e4eab92c5ddde148b9955ecad987e Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Sun, 30 Aug 2020 17:36:26 +0200 Subject: [PATCH 6/8] Add geometries for QUEST#3 --- .../10/1021/acs/jctc/9b01216/acetone.xyz | 12 ++++++++++++ .../10/1021/acs/jctc/9b01216/acrolein.xyz | 10 ++++++++++ .../10/1021/acs/jctc/9b01216/benzene.xyz | 14 ++++++++++++++ .../10/1021/acs/jctc/9b01216/butadiene.xyz | 12 ++++++++++++ .../10/1021/acs/jctc/9b01216/cyanoacetylene.xyz | 15 +++++++++++++++ .../1021/acs/jctc/9b01216/cyanoformaldehyde.xyz | 7 +++++++ .../10/1021/acs/jctc/9b01216/cyanogen.xyz | 13 +++++++++++++ .../10/1021/acs/jctc/9b01216/cyclopentadiene.xyz | 13 +++++++++++++ .../1021/acs/jctc/9b01216/cyclopropenethione.xyz | 8 ++++++++ .../10/1021/acs/jctc/9b01216/cyclopropenone.xyz | 8 ++++++++ .../10/1021/acs/jctc/9b01216/diacetylene.xyz | 8 ++++++++ .../structures/10/1021/acs/jctc/9b01216/furan.xyz | 11 +++++++++++ .../10/1021/acs/jctc/9b01216/glyoxal.xyz | 8 ++++++++ .../10/1021/acs/jctc/9b01216/imidazole.xyz | 11 +++++++++++ .../10/1021/acs/jctc/9b01216/isobutene.xyz | 14 ++++++++++++++ .../acs/jctc/9b01216/methylenecyclopropene.xyz | 10 ++++++++++ .../10/1021/acs/jctc/9b01216/propynal.xyz | 8 ++++++++ .../10/1021/acs/jctc/9b01216/pyrazine.xyz | 12 ++++++++++++ .../10/1021/acs/jctc/9b01216/pyridazine.xyz | 12 ++++++++++++ .../10/1021/acs/jctc/9b01216/pyridine.xyz | 13 +++++++++++++ .../10/1021/acs/jctc/9b01216/pyrimidine.xyz | 12 ++++++++++++ .../10/1021/acs/jctc/9b01216/pyrrole.xyz | 12 ++++++++++++ .../10/1021/acs/jctc/9b01216/tetrazine.xyz | 10 ++++++++++ .../10/1021/acs/jctc/9b01216/thioacetone.xyz | 12 ++++++++++++ .../10/1021/acs/jctc/9b01216/thiophene.xyz | 11 +++++++++++ .../10/1021/acs/jctc/9b01216/thiopropynal.xyz | 8 ++++++++ .../10/1021/acs/jctc/9b01216/triazine.xyz | 11 +++++++++++ 27 files changed, 295 insertions(+) create mode 100644 static/data/structures/10/1021/acs/jctc/9b01216/acetone.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/9b01216/acrolein.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/9b01216/benzene.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/9b01216/butadiene.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/9b01216/cyanoacetylene.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/9b01216/cyanoformaldehyde.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/9b01216/cyanogen.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/9b01216/cyclopentadiene.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/9b01216/cyclopropenethione.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/9b01216/cyclopropenone.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/9b01216/diacetylene.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/9b01216/furan.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/9b01216/glyoxal.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/9b01216/imidazole.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/9b01216/isobutene.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/9b01216/methylenecyclopropene.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/9b01216/propynal.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/9b01216/pyrazine.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/9b01216/pyridazine.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/9b01216/pyridine.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/9b01216/pyrimidine.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/9b01216/pyrrole.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/9b01216/tetrazine.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/9b01216/thioacetone.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/9b01216/thiophene.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/9b01216/thiopropynal.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/9b01216/triazine.xyz diff --git a/static/data/structures/10/1021/acs/jctc/9b01216/acetone.xyz b/static/data/structures/10/1021/acs/jctc/9b01216/acetone.xyz new file mode 100644 index 00000000..5e19bae2 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/9b01216/acetone.xyz @@ -0,0 +1,12 @@ +10 +^1A_1,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 0.09952607 +C 0.00000000 1.28064878 -0.69726875 +C 0.00000000 -1.28064878 -0.69726875 +O 0.00000000 0.00000000 1.31378347 +H 0.00000000 2.13623936 -0.02743854 +H 0.00000000 -2.13623936 -0.02743854 +H 0.87875832 1.31458483 -1.34408516 +H -0.87875832 1.31458483 -1.34408516 +H 0.87875832 -1.31458483 -1.34408516 +H -0.87875832 -1.31458483 -1.34408516 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/9b01216/acrolein.xyz b/static/data/structures/10/1021/acs/jctc/9b01216/acrolein.xyz new file mode 100644 index 00000000..f75d7f4d --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/9b01216/acrolein.xyz @@ -0,0 +1,10 @@ +8 +^1A^\prime,CC3,aug-cc-pVTZ +C -0.59080028 -0.36168618 0.00000000 +C 0.63844091 0.44299839 0.00000000 +C 1.83535092 -0.15278741 0.00000000 +O -1.71276891 0.10153431 0.00000000 +H -0.42659017 -1.45390030 0.00000000 +H 0.52229692 1.51669338 0.00000000 +H 2.75664742 0.40981367 0.00000000 +H 1.91007339 -1.23298686 0.00000000 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/9b01216/benzene.xyz b/static/data/structures/10/1021/acs/jctc/9b01216/benzene.xyz new file mode 100644 index 00000000..2fc50fb6 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/9b01216/benzene.xyz @@ -0,0 +1,14 @@ +12 +^1A_{1g},CC3,aug-cc-pVTZ +C 0.00000000 1.39250319 0.00000000 +C -1.20594314 0.69625160 0.00000000 +C -1.20594314 -0.69625160 0.00000000 +C 0.00000000 -1.39250319 0.00000000 +C 1.20594314 -0.69625160 0.00000000 +C 1.20594314 0.69625160 0.00000000 +H -2.14171677 1.23652075 0.00000000 +H -2.14171677 -1.23652075 0.00000000 +H 0.00000000 -2.47304151 0.00000000 +H 2.14171677 -1.23652075 0.00000000 +H 2.14171677 1.23652075 0.00000000 +H 0.00000000 2.47304151 0.00000000 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/9b01216/butadiene.xyz b/static/data/structures/10/1021/acs/jctc/9b01216/butadiene.xyz new file mode 100644 index 00000000..d892cdb1 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/9b01216/butadiene.xyz @@ -0,0 +1,12 @@ +10 +^1A_g,CC3,aug-cc-pVTZ +C 0.60673471 0.00000000 0.39936380 +C -0.60673471 0.00000000 -0.39936380 +C 1.84223863 0.00000000 -0.11897388 +C -1.84223863 0.00000000 0.11897388 +H 0.48033933 0.00000000 1.47579018 +H -0.48033933 0.00000000 -1.47579018 +H 1.99778057 0.00000000 -1.19009558 +H -1.99778057 0.00000000 1.19009558 +H 2.71819794 0.00000000 0.51257105 +H -2.71819794 0.00000000 -0.51257105 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/9b01216/cyanoacetylene.xyz b/static/data/structures/10/1021/acs/jctc/9b01216/cyanoacetylene.xyz new file mode 100644 index 00000000..45559815 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/9b01216/cyanoacetylene.xyz @@ -0,0 +1,15 @@ +5 +^1\Sigma^+,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 -1.90038216 +C 0.00000000 0.00000000 -0.69160236 +C 0.00000000 0.00000000 0.68200486 +N 0.00000000 0.00000000 1.84519972 +H 0.00000000 0.00000000 -2.96138090 + +5 +^1A^\prime,aug-cc-pVTZ +C 1.05523849 0.00000000 1.49112124 +C -0.03865253 0.00000000 0.70447126 +C -0.33671613 0.00000000 -0.60620783 +N -0.73955561 0.00000000 -1.72593604 +H 1.00940477 0.00000000 2.57857037 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/9b01216/cyanoformaldehyde.xyz b/static/data/structures/10/1021/acs/jctc/9b01216/cyanoformaldehyde.xyz new file mode 100644 index 00000000..f918136b --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/9b01216/cyanoformaldehyde.xyz @@ -0,0 +1,7 @@ +5 +^1A^\prime,CC3,aug-cc-pVTZ +C -0.48452250 0.00000000 -0.64836291 +C -0.00577977 0.00000000 0.73832485 +N 0.33957439 0.00000000 1.84587767 +O 0.26900027 0.00000000 -1.58931955 +H -1.57272638 0.00000000 -0.75442506 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/9b01216/cyanogen.xyz b/static/data/structures/10/1021/acs/jctc/9b01216/cyanogen.xyz new file mode 100644 index 00000000..f2e77fe8 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/9b01216/cyanogen.xyz @@ -0,0 +1,13 @@ +4 +^1\Sigma_g^+,CC3,aug-cc-pVTZ + 0.00000000 0.00000000 0.69005726 +C 0.00000000 0.00000000 -0.69005726 +N 0.00000000 0.00000000 1.85097785 +N 0.00000000 0.00000000 -1.85097785 + +4 +^1\Sigma_g^+,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 0.64974555 +C 0.00000000 0.00000000 -0.64974555 +N 0.00000000 0.00000000 1.88631863 +N 0.00000000 0.00000000 -1.88631863 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/9b01216/cyclopentadiene.xyz b/static/data/structures/10/1021/acs/jctc/9b01216/cyclopentadiene.xyz new file mode 100644 index 00000000..362f3bcf --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/9b01216/cyclopentadiene.xyz @@ -0,0 +1,13 @@ +11 +^1A_1,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 -1.23358114 +C 0.00000000 1.17587987 -0.30094937 +C 0.00000000 -1.17587987 -0.30094937 +C 0.00000000 0.73298691 0.97248442 +C 0.00000000 -0.73298691 0.97248442 +H 0.87912477 0.00000000 -1.88606325 +H -0.87912477 0.00000000 -1.88606325 +H 0.00000000 2.20428981 -0.62504626 +H 0.00000000 -2.20428981 -0.62504626 +H 0.00000000 1.34683318 1.85927632 +H 0.00000000 -1.34683318 1.85927632 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/9b01216/cyclopropenethione.xyz b/static/data/structures/10/1021/acs/jctc/9b01216/cyclopropenethione.xyz new file mode 100644 index 00000000..1b955ae2 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/9b01216/cyclopropenethione.xyz @@ -0,0 +1,8 @@ +6 +^1A_1,CC3,aug-cc-pVTZ +C 0.00000000 0.66798433 -1.51647332 +C 0.00000000 -0.66798433 -1.51647332 +C 0.00000000 0.00000000 -0.26053106 +S 0.00000000 0.00000000 1.36433357 +H 0.00000000 1.57574861 -2.09085356 +H 0.00000000 -1.57574861 -2.09085356 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/9b01216/cyclopropenone.xyz b/static/data/structures/10/1021/acs/jctc/9b01216/cyclopropenone.xyz new file mode 100644 index 00000000..412da592 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/9b01216/cyclopropenone.xyz @@ -0,0 +1,8 @@ +6 +^1A_1,CC3,aug-cc-pVTZ +C 0.00000000 0.67465769 -0.98919371 +C 0.00000000 -0.67465769 -0.98919371 +C 0.00000000 0.00000000 0.27419081 +O 0.00000000 0.00000000 1.47813364 +H 0.00000000 1.54938521 -1.61758804 +H 0.00000000 -1.54938521 -1.61758804 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/9b01216/diacetylene.xyz b/static/data/structures/10/1021/acs/jctc/9b01216/diacetylene.xyz new file mode 100644 index 00000000..5471910e --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/9b01216/diacetylene.xyz @@ -0,0 +1,8 @@ +6 +^1\Sigma_g,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 0.68500773 +C 0.00000000 0.00000000 -0.68500773 +C 0.00000000 0.00000000 1.89682740 +C 0.00000000 0.00000000 -1.89682740 +H 0.00000000 0.00000000 2.95779899 +H 0.00000000 0.00000000 -2.95779899 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/9b01216/furan.xyz b/static/data/structures/10/1021/acs/jctc/9b01216/furan.xyz new file mode 100644 index 00000000..c6ce014b --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/9b01216/furan.xyz @@ -0,0 +1,11 @@ +9 +^1A_1,CC3,aug-cc-pVTZ +C 0.00000000 1.09204092 -0.31777753 +C 0.00000000 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b/static/data/structures/10/1021/acs/jctc/9b01216/imidazole.xyz new file mode 100644 index 00000000..5d9ae4d5 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/9b01216/imidazole.xyz @@ -0,0 +1,11 @@ +9 +^1A^\prime,CC3,aug-cc-pVTZ +C 0.22047002 1.09013818 0.00000000 +C -0.80762172 -0.85908302 0.00000000 +C 0.55119348 -1.02135132 0.00000000 +N -1.00726640 0.50226832 0.00000000 +N 1.18649703 0.20152884 0.00000000 +H 0.34661972 2.15771096 0.00000000 +H -1.89181141 0.97423200 0.00000000 +H -1.62120791 -1.55873998 0.00000000 +H 1.10425494 -1.94208619 0.00000000 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/9b01216/isobutene.xyz b/static/data/structures/10/1021/acs/jctc/9b01216/isobutene.xyz new file mode 100644 index 00000000..00a53269 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/9b01216/isobutene.xyz @@ -0,0 +1,14 @@ +12 +^1A_1,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 1.43296298 +C 0.00000000 0.00000000 0.09753414 +C 0.00000000 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0.00000000 0.00000000 2.11807071 +H 0.00000000 2.10426476 0.76640842 +H 0.00000000 -2.10426476 0.76640842 +H 0.00000000 1.35853844 -1.84067536 +H 0.00000000 -1.35853844 -1.84067536 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/9b01216/tetrazine.xyz b/static/data/structures/10/1021/acs/jctc/9b01216/tetrazine.xyz new file mode 100644 index 00000000..42ab243b --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/9b01216/tetrazine.xyz @@ -0,0 +1,10 @@ +8 +^1A_g,CC3,aug-CC-pVTZ +C 0.00000000 0.00000000 1.26054332 +C 0.00000000 0.00000000 -1.26054332 +N 1.19421138 0.00000000 0.66133002 +N -1.19421138 0.00000000 0.66133002 +N 1.19421138 0.00000000 -0.66133002 +N -1.19421138 0.00000000 -0.66133002 +H 0.00000000 0.00000000 2.33817427 +H 0.00000000 0.00000000 -2.33817427 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/9b01216/thioacetone.xyz b/static/data/structures/10/1021/acs/jctc/9b01216/thioacetone.xyz new file mode 100644 index 00000000..903f7ffc --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/9b01216/thioacetone.xyz @@ -0,0 +1,12 @@ +10 +^1A_1,CC3,aug-CC-pVTZ +C 0.00000000 0.00000000 0.36235955 +C 0.00000000 1.26230829 1.16781524 +C 0.00000000 -1.26230829 1.16781524 +S 0.00000000 0.00000000 -1.26960357 +H 0.00000000 2.14109996 0.52965672 +H 0.00000000 -2.14109996 0.52965672 +H 0.87787737 1.28379569 1.81884557 +H -0.87787737 1.28379569 1.81884557 +H 0.87787737 -1.28379569 1.81884557 +H -0.87787737 -1.28379569 1.81884557 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/9b01216/thiophene.xyz b/static/data/structures/10/1021/acs/jctc/9b01216/thiophene.xyz new file mode 100644 index 00000000..1fc70c71 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/9b01216/thiophene.xyz @@ -0,0 +1,11 @@ +9 +^1A_1,CC3,aug-CC-pVTZ +C 0.00000000 1.23479556 -0.05216852 +C 0.00000000 -1.23479556 -0.05216852 +C 0.00000000 0.71106451 -1.31393498 +C 0.00000000 -0.71106451 -1.31393498 +S 0.00000000 0.00000000 1.14964115 +H 0.00000000 2.27031849 0.23589289 +H 0.00000000 -2.27031849 0.23589289 +H 0.00000000 1.31638150 -2.20544335 +H 0.00000000 -1.31638150 -2.20544335 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/9b01216/thiopropynal.xyz b/static/data/structures/10/1021/acs/jctc/9b01216/thiopropynal.xyz new file mode 100644 index 00000000..534899e9 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/9b01216/thiopropynal.xyz @@ -0,0 +1,8 @@ +6 +A^\prime,CC3,aug-CC-pVTZ +C -0.00202635 0.00000000 -0.66279397 +C -1.20563726 0.00000000 0.08018483 +C -2.25593316 0.00000000 0.68554269 +S 1.49185792 0.00000000 -0.00438674 +H -0.12201234 0.00000000 -1.74026373 +H -3.16296081 0.00000000 1.23407793 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/9b01216/triazine.xyz b/static/data/structures/10/1021/acs/jctc/9b01216/triazine.xyz new file mode 100644 index 00000000..25a3d065 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/9b01216/triazine.xyz @@ -0,0 +1,11 @@ +9 +^1A_1^\prime,CC3,aug-CC-pVTZ +C 0.00000000 -1.11875858 -0.64591557 +C 0.00000000 0.00000000 1.29183114 +C 0.00000000 1.11875858 -0.64591557 +N 0.00000000 -1.18866290 0.68627484 +N 0.00000000 1.18866290 0.68627484 +N 0.00000000 0.00000000 -1.37254969 +H 0.00000000 2.05477770 -1.18632646 +H 0.00000000 -2.05477770 -1.18632646 +H 0.00000000 0.00000000 2.37265291 \ No newline at end of file From 5a193c1aefd16832572480bd2e0d9af1e9ea237d Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Mon, 31 Aug 2020 09:47:12 +0200 Subject: [PATCH 7/8] Add geometrie metadata for QUEST#4 --- static/data/abs/allyl_RO-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/allyl_RO-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/allyl_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/allyl_U-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/allyl_U-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/bef_RO-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/bef_RO-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/bef_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/bef_U-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/bef_U-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/beh_RO-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/beh_RO-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/beh_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/beh_U-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/beh_U-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/bh2_RO-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/bh2_RO-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/bh2_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/bh2_U-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/bh2_U-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbonylfluoride_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbonylfluoride_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbonylfluoride_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbonylfluoride_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbonylfluoride_CC3(FC)_6-31+G(d).dat | 2 +- static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pV5Z.dat | 2 +- static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pCVQZ.dat | 2 +- static/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/carbonylfluoride_CC3_6-31+G(d).dat | 2 +- static/data/abs/carbonylfluoride_CC3_aug-cc-pVDZ.dat | 2 +- static/data/abs/carbonylfluoride_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbonylfluoride_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbonylfluoride_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbonylfluoride_CCSDT_6-31+G(d).dat | 2 +- static/data/abs/carbonylfluoride_CCSDT_aug-cc-pVDZ.dat | 2 +- static/data/abs/carbonylfluoride_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbonylfluoride_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbonylfluoride_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbonylfluoride_EOM-MP2_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbonylfluoride_FCI_aug-cc-pVDZ.dat | 2 +- static/data/abs/carbonylfluoride_FCI_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbonylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- .../data/abs/carbonylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 2 +- .../data/abs/carbonylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbonylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbonylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbonylfluoride_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbonylfluoride_TBE_CBS.dat | 2 +- static/data/abs/ccl2_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ccl2_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ccl2_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ccl2_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/ccl2_CC3(FC)_6-31+G(d).dat | 2 +- static/data/abs/ccl2_CC3(FC)_aug-cc-pV5Z.dat | 2 +- static/data/abs/ccl2_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/ccl2_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/ccl2_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ccl2_CC3(Full)_aug-cc-pCVQZ.dat | 2 +- static/data/abs/ccl2_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/ccl2_CC3(SC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/ccl2_CC3_6-31+G(d).dat | 2 +- static/data/abs/ccl2_CC3_aug-cc-pVDZ.dat | 2 +- static/data/abs/ccl2_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/ccl2_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ccl2_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/ccl2_CCSDTQ_6-31+G(d).dat | 2 +- static/data/abs/ccl2_CCSDT_6-31+G(d).dat | 2 +- static/data/abs/ccl2_CCSDT_aug-cc-pVDZ.dat | 2 +- static/data/abs/ccl2_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/abs/ccl2_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/ccl2_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ccl2_EOM-MP2_aug-cc-pVTZ.dat | 2 +- static/data/abs/ccl2_FCI_aug-cc-pVDZ.dat | 2 +- static/data/abs/ccl2_FCI_aug-cc-pVTZ.dat | 2 +- static/data/abs/ccl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/ccl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/ccl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/ccl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/ccl2_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/ccl2_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ccl2_TBE_CBS.dat | 2 +- static/data/abs/cclf_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_CC3(FC)_6-31+G(d).dat | 2 +- static/data/abs/cclf_CC3(FC)_aug-cc-pV5Z.dat | 2 +- static/data/abs/cclf_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/cclf_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/cclf_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_CC3(Full)_aug-cc-pCVQZ.dat | 2 +- static/data/abs/cclf_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/cclf_CC3(SC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/cclf_CC3_6-31+G(d).dat | 2 +- static/data/abs/cclf_CC3_aug-cc-pVDZ.dat | 2 +- static/data/abs/cclf_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_CCSDTQ_6-31+G(d).dat | 2 +- static/data/abs/cclf_CCSDT_6-31+G(d).dat | 2 +- static/data/abs/cclf_CCSDT_aug-cc-pVDZ.dat | 2 +- static/data/abs/cclf_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_EOM-MP2_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_FCI_aug-cc-pVDZ.dat | 2 +- static/data/abs/cclf_FCI_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cclf_TBE_CBS.dat | 2 +- static/data/abs/cf2_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cf2_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cf2_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cf2_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/cf2_CC3(FC)_6-31+G(d).dat | 2 +- static/data/abs/cf2_CC3(FC)_aug-cc-pV5Z.dat | 2 +- static/data/abs/cf2_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/cf2_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/cf2_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cf2_CC3(Full)_aug-cc-pCVQZ.dat | 2 +- static/data/abs/cf2_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/cf2_CC3_6-31+G(d).dat | 2 +- static/data/abs/cf2_CC3_aug-cc-pVDZ.dat | 2 +- static/data/abs/cf2_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/cf2_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cf2_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/cf2_CCSDTQ_6-31+G(d).dat | 2 +- static/data/abs/cf2_CCSDTQ_aug-cc-pVDZ.dat | 2 +- static/data/abs/cf2_CCSDT_6-31+G(d).dat | 2 +- static/data/abs/cf2_CCSDT_aug-cc-pVDZ.dat | 2 +- static/data/abs/cf2_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/abs/cf2_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/cf2_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cf2_EOM-MP2_aug-cc-pVTZ.dat | 2 +- static/data/abs/cf2_FCI_aug-cc-pVDZ.dat | 2 +- static/data/abs/cf2_FCI_aug-cc-pVTZ.dat | 2 +- static/data/abs/cf2_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/cf2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/cf2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/cf2_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/cf2_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/cf2_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cf2_TBE_CBS.dat | 2 +- static/data/abs/ch3_RO-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/ch3_RO-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/ch3_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ch3_U-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/ch3_U-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/ch_RO-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/ch_RO-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/ch_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ch_U-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/ch_U-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/cn_RO-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/cn_RO-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/cn_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cn_U-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/cn_U-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/cno_RO-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/cno_RO-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/cno_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cno_U-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/cno_U-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/co+_RO-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/co+_RO-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/co+_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/co+_U-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/co+_U-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/difluorodiazirine_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/difluorodiazirine_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/difluorodiazirine_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/difluorodiazirine_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/difluorodiazirine_CC3(FC)_6-31+G(d).dat | 2 +- static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/difluorodiazirine_CC3_6-31+G(d).dat | 2 +- static/data/abs/difluorodiazirine_CC3_aug-cc-pVDZ.dat | 2 +- static/data/abs/difluorodiazirine_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/difluorodiazirine_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/difluorodiazirine_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/difluorodiazirine_CCSDT_6-31+G(d).dat | 2 +- static/data/abs/difluorodiazirine_CCSDT_aug-cc-pVDZ.dat | 2 +- static/data/abs/difluorodiazirine_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/abs/difluorodiazirine_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/difluorodiazirine_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/difluorodiazirine_EOM-MP2_aug-cc-pVTZ.dat | 2 +- static/data/abs/difluorodiazirine_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- .../data/abs/difluorodiazirine_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 2 +- .../data/abs/difluorodiazirine_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/difluorodiazirine_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/difluorodiazirine_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/difluorodiazirine_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/difluorodiazirine_TBE_CBS.dat | 2 +- static/data/abs/f2bo_RO-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/f2bo_RO-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/f2bo_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/f2bo_U-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/f2bo_U-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/f2bs_RO-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/f2bs_RO-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/f2bs_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/f2bs_U-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/f2bs_U-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/formylfluoride_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/formylfluoride_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/formylfluoride_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/formylfluoride_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/formylfluoride_CC3(FC)_6-31+G(d).dat | 2 +- static/data/abs/formylfluoride_CC3(FC)_aug-cc-pV5Z.dat | 2 +- static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/formylfluoride_CC3(Full)_aug-cc-pCVQZ.dat | 2 +- static/data/abs/formylfluoride_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/formylfluoride_CC3_6-31+G(d).dat | 2 +- static/data/abs/formylfluoride_CC3_aug-cc-pVDZ.dat | 2 +- static/data/abs/formylfluoride_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/formylfluoride_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/formylfluoride_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/formylfluoride_CCSDTQ_6-31+G(d).dat | 2 +- static/data/abs/formylfluoride_CCSDT_6-31+G(d).dat | 2 +- static/data/abs/formylfluoride_CCSDT_aug-cc-pVDZ.dat | 2 +- static/data/abs/formylfluoride_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/abs/formylfluoride_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/formylfluoride_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/formylfluoride_EOM-MP2_aug-cc-pVTZ.dat | 2 +- static/data/abs/formylfluoride_FCI_aug-cc-pVDZ.dat | 2 +- static/data/abs/formylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/formylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/formylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/formylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/formylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/formylfluoride_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/formylfluoride_TBE_CBS.dat | 2 +- static/data/abs/h2bo_RO-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/h2bo_RO-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/h2bo_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/h2bo_U-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/h2bo_U-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/h2po_RO-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/h2po_RO-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/h2po_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/h2po_U-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/h2po_U-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/h2ps_RO-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/h2ps_RO-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/h2ps_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/h2ps_U-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/h2ps_U-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_CC3(FC)_6-31+G(d).dat | 2 +- static/data/abs/hccl_CC3(FC)_aug-cc-pV5Z.dat | 2 +- static/data/abs/hccl_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/hccl_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hccl_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_CC3(Full)_aug-cc-pCVQZ.dat | 2 +- static/data/abs/hccl_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hccl_CC3(SC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hccl_CC3_6-31+G(d).dat | 2 +- static/data/abs/hccl_CC3_aug-cc-pVDZ.dat | 2 +- static/data/abs/hccl_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_CCSDTQP_6-31+G(d).dat | 2 +- static/data/abs/hccl_CCSDTQ_6-31+G(d).dat | 2 +- static/data/abs/hccl_CCSDTQ_aug-cc-pVDZ.dat | 2 +- static/data/abs/hccl_CCSDT_6-31+G(d).dat | 2 +- static/data/abs/hccl_CCSDT_aug-cc-pVDZ.dat | 2 +- static/data/abs/hccl_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_EOM-MP2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_FCI_aug-cc-pVDZ.dat | 2 +- static/data/abs/hccl_FCI_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hccl_TBE_CBS.dat | 2 +- static/data/abs/hcf_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_CC3(FC)_6-31+G(d).dat | 2 +- static/data/abs/hcf_CC3(FC)_aug-cc-pV5Z.dat | 2 +- static/data/abs/hcf_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/hcf_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hcf_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_CC3(Full)_aug-cc-pCVQZ.dat | 2 +- static/data/abs/hcf_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hcf_CC3_6-31+G(d).dat | 2 +- static/data/abs/hcf_CC3_aug-cc-pVDZ.dat | 2 +- static/data/abs/hcf_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_CCSDTQP_6-31+G(d).dat | 2 +- static/data/abs/hcf_CCSDTQ_6-31+G(d).dat | 2 +- static/data/abs/hcf_CCSDTQ_aug-cc-pVDZ.dat | 2 +- static/data/abs/hcf_CCSDT_6-31+G(d).dat | 2 +- static/data/abs/hcf_CCSDT_aug-cc-pVDZ.dat | 2 +- static/data/abs/hcf_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_EOM-MP2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_FCI_aug-cc-pVDZ.dat | 2 +- static/data/abs/hcf_FCI_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcf_TBE_CBS.dat | 2 +- static/data/abs/hco_RO-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hco_RO-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hco_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hco_U-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hco_U-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcp_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcp_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcp_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcp_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcp_CC3(FC)_6-31+G(d).dat | 2 +- static/data/abs/hcp_CC3(FC)_aug-cc-pV5Z.dat | 2 +- static/data/abs/hcp_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/hcp_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hcp_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcp_CC3(Full)_aug-cc-pCVQZ.dat | 2 +- static/data/abs/hcp_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hcp_CC3(SC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hcp_CC3_6-31+G(d).dat | 2 +- static/data/abs/hcp_CC3_aug-cc-pVDZ.dat | 2 +- static/data/abs/hcp_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcp_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcp_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcp_CCSDTQP_6-31+G(d).dat | 2 +- static/data/abs/hcp_CCSDTQ_6-31+G(d).dat | 2 +- static/data/abs/hcp_CCSDTQ_aug-cc-pVDZ.dat | 2 +- static/data/abs/hcp_CCSDTQ_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcp_CCSDT_6-31+G(d).dat | 2 +- static/data/abs/hcp_CCSDT_aug-cc-pVDZ.dat | 2 +- static/data/abs/hcp_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcp_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcp_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcp_EOM-MP2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcp_FCI_aug-cc-pVDZ.dat | 2 +- static/data/abs/hcp_FCI_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcp_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcp_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcp_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcp_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcp_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcp_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hcp_TBE_CBS.dat | 2 +- static/data/abs/hoc_RO-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hoc_RO-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hoc_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hoc_U-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hoc_U-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_CC3(FC)_6-31+G(d).dat | 2 +- static/data/abs/hpo_CC3(FC)_aug-cc-pV5Z.dat | 2 +- static/data/abs/hpo_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/hpo_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hpo_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_CC3(Full)_aug-cc-pCVQZ.dat | 2 +- static/data/abs/hpo_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hpo_CC3(SC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hpo_CC3_6-31+G(d).dat | 2 +- static/data/abs/hpo_CC3_aug-cc-pVDZ.dat | 2 +- static/data/abs/hpo_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_CCSDTQP_6-31+G(d).dat | 2 +- static/data/abs/hpo_CCSDTQ_6-31+G(d).dat | 2 +- static/data/abs/hpo_CCSDTQ_aug-cc-pVDZ.dat | 2 +- static/data/abs/hpo_CCSDT_6-31+G(d).dat | 2 +- static/data/abs/hpo_CCSDT_aug-cc-pVDZ.dat | 2 +- static/data/abs/hpo_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_EOM-MP2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_FCI_aug-cc-pVDZ.dat | 2 +- static/data/abs/hpo_FCI_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hpo_TBE_CBS.dat | 2 +- static/data/abs/hps_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_CC3(FC)_6-31+G(d).dat | 2 +- static/data/abs/hps_CC3(FC)_aug-cc-pV5Z.dat | 2 +- static/data/abs/hps_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/hps_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hps_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_CC3(Full)_aug-cc-pCVQZ.dat | 2 +- static/data/abs/hps_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hps_CC3(SC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hps_CC3_6-31+G(d).dat | 2 +- static/data/abs/hps_CC3_aug-cc-pVDZ.dat | 2 +- static/data/abs/hps_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_CCSDTQP_6-31+G(d).dat | 2 +- static/data/abs/hps_CCSDTQ_6-31+G(d).dat | 2 +- static/data/abs/hps_CCSDTQ_aug-cc-pVDZ.dat | 2 +- static/data/abs/hps_CCSDT_6-31+G(d).dat | 2 +- static/data/abs/hps_CCSDT_aug-cc-pVDZ.dat | 2 +- static/data/abs/hps_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_EOM-MP2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_FCI_aug-cc-pVDZ.dat | 2 +- static/data/abs/hps_FCI_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hps_TBE_CBS.dat | 2 +- static/data/abs/hsif_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_CC3(FC)_6-31+G(d).dat | 2 +- static/data/abs/hsif_CC3(FC)_aug-cc-pV5Z.dat | 2 +- static/data/abs/hsif_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/hsif_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hsif_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_CC3(Full)_aug-cc-pCVQZ.dat | 2 +- static/data/abs/hsif_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hsif_CC3(SC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/hsif_CC3_6-31+G(d).dat | 2 +- static/data/abs/hsif_CC3_aug-cc-pVDZ.dat | 2 +- static/data/abs/hsif_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_CCSDTQP_6-31+G(d).dat | 2 +- static/data/abs/hsif_CCSDTQ_6-31+G(d).dat | 2 +- static/data/abs/hsif_CCSDTQ_aug-cc-pVDZ.dat | 2 +- static/data/abs/hsif_CCSDT_6-31+G(d).dat | 2 +- static/data/abs/hsif_CCSDT_aug-cc-pVDZ.dat | 2 +- static/data/abs/hsif_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_EOM-MP2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_FCI_aug-cc-pVDZ.dat | 2 +- static/data/abs/hsif_FCI_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hsif_TBE_CBS.dat | 2 +- static/data/abs/nco_RO-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/nco_RO-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/nco_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/nco_U-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/nco_U-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/nh2_RO-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/nh2_RO-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/nh2_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/nh2_U-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/nh2_U-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitromethyl_RO-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitromethyl_RO-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitromethyl_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitromethyl_U-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitromethyl_U-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/no_RO-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/no_RO-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/no_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/no_U-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/no_U-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/oh_RO-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/oh_RO-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/oh_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/oh_U-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/oh_U-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/ph2_RO-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/ph2_RO-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/ph2_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/ph2_U-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/ph2_U-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/sicl2_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/sicl2_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/sicl2_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/sicl2_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/sicl2_CC3(FC)_6-31+G(d).dat | 2 +- static/data/abs/sicl2_CC3(FC)_aug-cc-pV5Z.dat | 2 +- static/data/abs/sicl2_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/sicl2_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/sicl2_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/sicl2_CC3(Full)_aug-cc-pCVQZ.dat | 2 +- static/data/abs/sicl2_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/sicl2_CC3(SC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/sicl2_CC3_6-31+G(d).dat | 2 +- static/data/abs/sicl2_CC3_aug-cc-pVDZ.dat | 2 +- static/data/abs/sicl2_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/sicl2_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/sicl2_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/sicl2_CCSDTQ_6-31+G(d).dat | 2 +- static/data/abs/sicl2_CCSDT_6-31+G(d).dat | 2 +- static/data/abs/sicl2_CCSDT_aug-cc-pVDZ.dat | 2 +- static/data/abs/sicl2_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/abs/sicl2_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/sicl2_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/sicl2_EOM-MP2_aug-cc-pVTZ.dat | 2 +- static/data/abs/sicl2_FCI_aug-cc-pVDZ.dat | 2 +- static/data/abs/sicl2_FCI_aug-cc-pVTZ.dat | 2 +- static/data/abs/sicl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/sicl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/sicl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/sicl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/sicl2_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/sicl2_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/sicl2_TBE_CBS.dat | 2 +- static/data/abs/silylidene_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/silylidene_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/silylidene_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/silylidene_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/silylidene_CC3(FC)_6-31+G(d).dat | 2 +- static/data/abs/silylidene_CC3(FC)_aug-cc-pV5Z.dat | 2 +- static/data/abs/silylidene_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/silylidene_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/silylidene_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/silylidene_CC3(Full)_aug-cc-pCVQZ.dat | 2 +- static/data/abs/silylidene_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/silylidene_CC3(SC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/silylidene_CC3_6-31+G(d).dat | 2 +- static/data/abs/silylidene_CC3_aug-cc-pVDZ.dat | 2 +- static/data/abs/silylidene_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/silylidene_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/silylidene_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/silylidene_CCSDTQP_6-31+G(d).dat | 2 +- static/data/abs/silylidene_CCSDTQ_6-31+G(d).dat | 2 +- static/data/abs/silylidene_CCSDTQ_aug-cc-pVDZ.dat | 2 +- static/data/abs/silylidene_CCSDTQ_aug-cc-pVTZ.dat | 2 +- static/data/abs/silylidene_CCSDT_6-31+G(d).dat | 2 +- static/data/abs/silylidene_CCSDT_aug-cc-pVDZ.dat | 2 +- static/data/abs/silylidene_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/abs/silylidene_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/silylidene_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/silylidene_EOM-MP2_aug-cc-pVTZ.dat | 2 +- static/data/abs/silylidene_FCI_aug-cc-pVDZ.dat | 2 +- static/data/abs/silylidene_FCI_aug-cc-pVTZ.dat | 2 +- static/data/abs/silylidene_SCS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/silylidene_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/silylidene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/silylidene_SOS-CC2 [TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/silylidene_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/silylidene_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/silylidene_TBE_CBS.dat | 2 +- static/data/abs/vinyl_RO-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/vinyl_RO-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/vinyl_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/vinyl_U-CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/vinyl_U-CCSD_aug-cc-pVTZ.dat | 2 +- 581 files changed, 581 insertions(+), 581 deletions(-) diff --git a/static/data/abs/allyl_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/allyl_RO-CC3_aug-cc-pVTZ.dat index 816edd40..01c9fd8d 100644 --- a/static/data/abs/allyl_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/allyl_RO-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/allyl_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/allyl_RO-CCSD_aug-cc-pVTZ.dat index 68a24233..6a85b893 100644 --- a/static/data/abs/allyl_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/allyl_RO-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/allyl_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/allyl_TBE(FC)_aug-cc-pVTZ.dat index caad6989..eab45f31 100644 --- a/static/data/abs/allyl_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/allyl_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/allyl_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/allyl_U-CC3_aug-cc-pVTZ.dat index 15746419..4779bfc5 100644 --- a/static/data/abs/allyl_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/allyl_U-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/allyl_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/allyl_U-CCSD_aug-cc-pVTZ.dat index 2f6dd313..24f22956 100644 --- a/static/data/abs/allyl_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/allyl_U-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/bef_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/bef_RO-CC3_aug-cc-pVTZ.dat index a584a3e0..e8ac8951 100644 --- a/static/data/abs/bef_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/bef_RO-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/bef_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/bef_RO-CCSD_aug-cc-pVTZ.dat index b6513b28..4250c035 100644 --- a/static/data/abs/bef_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/bef_RO-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/bef_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/bef_TBE(FC)_aug-cc-pVTZ.dat index ef4569d6..05ed4eb0 100644 --- a/static/data/abs/bef_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/bef_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/bef_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/bef_U-CC3_aug-cc-pVTZ.dat index b0e58c68..5a035f71 100644 --- a/static/data/abs/bef_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/bef_U-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/bef_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/bef_U-CCSD_aug-cc-pVTZ.dat index fb590392..b9691939 100644 --- a/static/data/abs/bef_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/bef_U-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/beh_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/beh_RO-CC3_aug-cc-pVTZ.dat index 4e5329ce..9c75337f 100644 --- a/static/data/abs/beh_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/beh_RO-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/beh_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/beh_RO-CCSD_aug-cc-pVTZ.dat index 6418da8e..8b779f3e 100644 --- a/static/data/abs/beh_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/beh_RO-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/beh_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/beh_TBE(FC)_aug-cc-pVTZ.dat index 515ab176..26907414 100644 --- a/static/data/abs/beh_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/beh_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/beh_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/beh_U-CC3_aug-cc-pVTZ.dat index cd339beb..13a3ac4b 100644 --- a/static/data/abs/beh_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/beh_U-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/beh_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/beh_U-CCSD_aug-cc-pVTZ.dat index 17ce3357..cb660337 100644 --- a/static/data/abs/beh_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/beh_U-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/bh2_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/bh2_RO-CC3_aug-cc-pVTZ.dat index 41811855..d167732b 100644 --- a/static/data/abs/bh2_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/bh2_RO-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/bh2_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/bh2_RO-CCSD_aug-cc-pVTZ.dat index e747ee32..c8407f0f 100644 --- a/static/data/abs/bh2_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/bh2_RO-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/bh2_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/bh2_TBE(FC)_aug-cc-pVTZ.dat index a8aa5202..b51060e1 100644 --- a/static/data/abs/bh2_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/bh2_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/bh2_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/bh2_U-CC3_aug-cc-pVTZ.dat index 6e93c30f..c68217c9 100644 --- a/static/data/abs/bh2_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/bh2_U-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/bh2_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/bh2_U-CCSD_aug-cc-pVTZ.dat index 1ed0da17..46b40b89 100644 --- a/static/data/abs/bh2_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/bh2_U-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_ADC(2)_aug-cc-pVTZ.dat index 12acfc43..fa1ae900 100644 --- a/static/data/abs/carbonylfluoride_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_ADC(2.5)_aug-cc-pVTZ.dat index 1d482f3b..28390494 100644 --- a/static/data/abs/carbonylfluoride_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_ADC(2.5)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2.5),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_ADC(3)_aug-cc-pVTZ.dat index 8fe8a36e..9ca89640 100644 --- a/static/data/abs/carbonylfluoride_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_ADC(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_CC2_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_CC2_aug-cc-pVTZ.dat index 54a95fb1..81520796 100644 --- a/static/data/abs/carbonylfluoride_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_CC3(FC)_6-31+G(d).dat b/static/data/abs/carbonylfluoride_CC3(FC)_6-31+G(d).dat index c7f7c840..b1054256 100644 --- a/static/data/abs/carbonylfluoride_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/carbonylfluoride_CC3(FC)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pV5Z.dat index 0239deb4..8c1a6376 100644 --- a/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pV5Z.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pV5Z -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVDZ.dat index d2cd52f1..dcf193ff 100644 --- a/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVQZ.dat index 11dde89d..816cff3e 100644 --- a/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVTZ.dat index 3154223e..ed61a6df 100644 --- a/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pCVQZ.dat index 1164fd8b..c795c1b4 100644 --- a/static/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pCVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(Full),aug-cc-pCVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pVQZ.dat index 32d87d56..ef3cb27c 100644 --- a/static/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/carbonylfluoride_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(Full),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_CC3_6-31+G(d).dat b/static/data/abs/carbonylfluoride_CC3_6-31+G(d).dat index 94b5fde4..aa380e97 100644 --- a/static/data/abs/carbonylfluoride_CC3_6-31+G(d).dat +++ b/static/data/abs/carbonylfluoride_CC3_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_CC3_aug-cc-pVDZ.dat b/static/data/abs/carbonylfluoride_CC3_aug-cc-pVDZ.dat index 92d8f791..e16222c1 100644 --- a/static/data/abs/carbonylfluoride_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/carbonylfluoride_CC3_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_CC3_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_CC3_aug-cc-pVTZ.dat index 28b20a15..9b7ee67e 100644 --- a/static/data/abs/carbonylfluoride_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_CCSDR(3)_aug-cc-pVTZ.dat index f802a649..dd49d6be 100644 --- a/static/data/abs/carbonylfluoride_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_CCSDT-3_aug-cc-pVTZ.dat index ee388981..1043bcff 100644 --- a/static/data/abs/carbonylfluoride_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT-3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_CCSDT_6-31+G(d).dat b/static/data/abs/carbonylfluoride_CCSDT_6-31+G(d).dat index ec5c7e96..86a76c5d 100644 --- a/static/data/abs/carbonylfluoride_CCSDT_6-31+G(d).dat +++ b/static/data/abs/carbonylfluoride_CCSDT_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/carbonylfluoride_CCSDT_aug-cc-pVDZ.dat index 76c94748..9300bbec 100644 --- a/static/data/abs/carbonylfluoride_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/carbonylfluoride_CCSDT_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_CCSDT_aug-cc-pVTZ.dat index 68f2e85b..09286b40 100644 --- a/static/data/abs/carbonylfluoride_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_CCSDT_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_CCSD_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_CCSD_aug-cc-pVTZ.dat index 0b001fef..ef7f256e 100644 --- a/static/data/abs/carbonylfluoride_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_CIS(D)_aug-cc-pVTZ.dat index c82be972..cac63573 100644 --- a/static/data/abs/carbonylfluoride_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_EOM-MP2_aug-cc-pVTZ.dat index 033e4aa5..4ce0b17a 100644 --- a/static/data/abs/carbonylfluoride_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_EOM-MP2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : EOM-MP2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_FCI_aug-cc-pVDZ.dat b/static/data/abs/carbonylfluoride_FCI_aug-cc-pVDZ.dat index 4c7298dc..fffe98d3 100644 --- a/static/data/abs/carbonylfluoride_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/carbonylfluoride_FCI_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : FCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_FCI_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_FCI_aug-cc-pVTZ.dat index 306ff797..82761683 100644 --- a/static/data/abs/carbonylfluoride_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_FCI_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : FCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat index bbe6e1a0..2124cab8 100644 --- a/static/data/abs/carbonylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SCS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index d48bcf46..daf60b39 100644 --- a/static/data/abs/carbonylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [QM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index a295543c..5d3d4cf1 100644 --- a/static/data/abs/carbonylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat index 6075a258..a1221b85 100644 --- a/static/data/abs/carbonylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat index 351ca24b..48f37326 100644 --- a/static/data/abs/carbonylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : STEOM-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/carbonylfluoride_TBE(FC)_aug-cc-pVTZ.dat index 1000933d..502e3bf9 100644 --- a/static/data/abs/carbonylfluoride_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/carbonylfluoride_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/carbonylfluoride_TBE_CBS.dat b/static/data/abs/carbonylfluoride_TBE_CBS.dat index 13bc1326..c53a6c39 100644 --- a/static/data/abs/carbonylfluoride_TBE_CBS.dat +++ b/static/data/abs/carbonylfluoride_TBE_CBS.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_ADC(2)_aug-cc-pVTZ.dat index 5bda4c39..4a334891 100644 --- a/static/data/abs/ccl2_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_ADC(2.5)_aug-cc-pVTZ.dat index f53fea2e..da8f033a 100644 --- a/static/data/abs/ccl2_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_ADC(2.5)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2.5),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_ADC(3)_aug-cc-pVTZ.dat index 2cc02457..f455ad9b 100644 --- a/static/data/abs/ccl2_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_ADC(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_CC2_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CC2_aug-cc-pVTZ.dat index 14adcc5f..4d3c91ae 100644 --- a/static/data/abs/ccl2_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_CC3(FC)_6-31+G(d).dat b/static/data/abs/ccl2_CC3(FC)_6-31+G(d).dat index 805e239d..15af191f 100644 --- a/static/data/abs/ccl2_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/ccl2_CC3(FC)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/ccl2_CC3(FC)_aug-cc-pV5Z.dat index 7bbd31b5..20c0ea21 100644 --- a/static/data/abs/ccl2_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/ccl2_CC3(FC)_aug-cc-pV5Z.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pV5Z -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/ccl2_CC3(FC)_aug-cc-pVDZ.dat index 8b71a593..c347f530 100644 --- a/static/data/abs/ccl2_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/ccl2_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/ccl2_CC3(FC)_aug-cc-pVQZ.dat index 7497ec09..dcd071df 100644 --- a/static/data/abs/ccl2_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/ccl2_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CC3(FC)_aug-cc-pVTZ.dat index 84fc67bf..7ed7f367 100644 --- a/static/data/abs/ccl2_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/ccl2_CC3(Full)_aug-cc-pCVQZ.dat index 58dc4c64..93340ec6 100644 --- a/static/data/abs/ccl2_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/ccl2_CC3(Full)_aug-cc-pCVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(Full),aug-cc-pCVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/ccl2_CC3(Full)_aug-cc-pVQZ.dat index 8f504254..df149a1f 100644 --- a/static/data/abs/ccl2_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/ccl2_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(Full),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/ccl2_CC3(SC)_aug-cc-pVQZ.dat index d7c122ee..4a52b0d4 100644 --- a/static/data/abs/ccl2_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/ccl2_CC3(SC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(SC),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_CC3_6-31+G(d).dat b/static/data/abs/ccl2_CC3_6-31+G(d).dat index b0762ccf..e8b61862 100644 --- a/static/data/abs/ccl2_CC3_6-31+G(d).dat +++ b/static/data/abs/ccl2_CC3_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_CC3_aug-cc-pVDZ.dat b/static/data/abs/ccl2_CC3_aug-cc-pVDZ.dat index 2a3070a7..722889dc 100644 --- a/static/data/abs/ccl2_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/ccl2_CC3_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_CC3_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CC3_aug-cc-pVTZ.dat index 8990cdf4..87f863e0 100644 --- a/static/data/abs/ccl2_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CCSDR(3)_aug-cc-pVTZ.dat index 565a76f5..5b00ce8d 100644 --- a/static/data/abs/ccl2_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CCSDT-3_aug-cc-pVTZ.dat index 50486fcf..bf9239ac 100644 --- a/static/data/abs/ccl2_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT-3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_CCSDTQ_6-31+G(d).dat b/static/data/abs/ccl2_CCSDTQ_6-31+G(d).dat index 81274080..3860ae07 100644 --- a/static/data/abs/ccl2_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/ccl2_CCSDTQ_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_CCSDT_6-31+G(d).dat b/static/data/abs/ccl2_CCSDT_6-31+G(d).dat index f73cc835..e8e63732 100644 --- a/static/data/abs/ccl2_CCSDT_6-31+G(d).dat +++ b/static/data/abs/ccl2_CCSDT_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/ccl2_CCSDT_aug-cc-pVDZ.dat index fcb0f8e5..b53dd79f 100644 --- a/static/data/abs/ccl2_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/ccl2_CCSDT_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CCSDT_aug-cc-pVTZ.dat index a09e2403..04db9109 100644 --- a/static/data/abs/ccl2_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_CCSDT_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_CCSD_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CCSD_aug-cc-pVTZ.dat index bc698c70..2ae1325f 100644 --- a/static/data/abs/ccl2_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_CIS(D)_aug-cc-pVTZ.dat index 9ca02059..fb0ec17a 100644 --- a/static/data/abs/ccl2_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/ccl2_EOM-MP2_aug-cc-pVTZ.dat index 3f0baf86..fca2eb3b 100644 --- a/static/data/abs/ccl2_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_EOM-MP2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : EOM-MP2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_FCI_aug-cc-pVDZ.dat b/static/data/abs/ccl2_FCI_aug-cc-pVDZ.dat index c87379dd..a68af230 100644 --- a/static/data/abs/ccl2_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/ccl2_FCI_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : FCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_FCI_aug-cc-pVTZ.dat b/static/data/abs/ccl2_FCI_aug-cc-pVTZ.dat index a91532fc..530705cc 100644 --- a/static/data/abs/ccl2_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_FCI_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : FCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/ccl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat index 97c39b94..36c812b7 100644 --- a/static/data/abs/ccl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SCS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/ccl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 2c71fbf1..a6d8955b 100644 --- a/static/data/abs/ccl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [QM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/ccl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 53ed848a..10487339 100644 --- a/static/data/abs/ccl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/ccl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat index 47a1a043..927a835e 100644 --- a/static/data/abs/ccl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ccl2_STEOM-CCSD_aug-cc-pVTZ.dat index 0193b1c2..b8efc98b 100644 --- a/static/data/abs/ccl2_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : STEOM-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/ccl2_TBE(FC)_aug-cc-pVTZ.dat index 87b39f92..e101e79f 100644 --- a/static/data/abs/ccl2_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/ccl2_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ccl2_TBE_CBS.dat b/static/data/abs/ccl2_TBE_CBS.dat index 72ef1614..8c10f02b 100644 --- a/static/data/abs/ccl2_TBE_CBS.dat +++ b/static/data/abs/ccl2_TBE_CBS.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cclf_ADC(2)_aug-cc-pVTZ.dat index 49638f98..58af313d 100644 --- a/static/data/abs/cclf_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/cclf_ADC(2.5)_aug-cc-pVTZ.dat index 4f95401a..fd0e5adc 100644 --- a/static/data/abs/cclf_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_ADC(2.5)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2.5),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/cclf_ADC(3)_aug-cc-pVTZ.dat index f178cb46..d470b941 100644 --- a/static/data/abs/cclf_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_ADC(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_CC2_aug-cc-pVTZ.dat b/static/data/abs/cclf_CC2_aug-cc-pVTZ.dat index 7e22a2e0..38193f9a 100644 --- a/static/data/abs/cclf_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_CC3(FC)_6-31+G(d).dat b/static/data/abs/cclf_CC3(FC)_6-31+G(d).dat index 14f31f7d..012a4604 100644 --- a/static/data/abs/cclf_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/cclf_CC3(FC)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/cclf_CC3(FC)_aug-cc-pV5Z.dat index 3b36e318..925df55d 100644 --- a/static/data/abs/cclf_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/cclf_CC3(FC)_aug-cc-pV5Z.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pV5Z -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cclf_CC3(FC)_aug-cc-pVDZ.dat index a8fae2e4..e2655c09 100644 --- a/static/data/abs/cclf_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/cclf_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cclf_CC3(FC)_aug-cc-pVQZ.dat index 8b0b7b99..59fe3276 100644 --- a/static/data/abs/cclf_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cclf_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cclf_CC3(FC)_aug-cc-pVTZ.dat index 48aa25c0..942d96b8 100644 --- a/static/data/abs/cclf_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/cclf_CC3(Full)_aug-cc-pCVQZ.dat index 13ca04ab..2d38fc14 100644 --- a/static/data/abs/cclf_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/cclf_CC3(Full)_aug-cc-pCVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(Full),aug-cc-pCVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/cclf_CC3(Full)_aug-cc-pVQZ.dat index 6468ca46..1f249e5e 100644 --- a/static/data/abs/cclf_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/cclf_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(Full),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/cclf_CC3(SC)_aug-cc-pVQZ.dat index 6d94ed78..8b907506 100644 --- a/static/data/abs/cclf_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cclf_CC3(SC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(SC),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_CC3_6-31+G(d).dat b/static/data/abs/cclf_CC3_6-31+G(d).dat index d35ba944..375ac2ff 100644 --- a/static/data/abs/cclf_CC3_6-31+G(d).dat +++ b/static/data/abs/cclf_CC3_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_CC3_aug-cc-pVDZ.dat b/static/data/abs/cclf_CC3_aug-cc-pVDZ.dat index e24e13c7..e109692c 100644 --- a/static/data/abs/cclf_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/cclf_CC3_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_CC3_aug-cc-pVTZ.dat b/static/data/abs/cclf_CC3_aug-cc-pVTZ.dat index 9c2d8faf..d2172fa5 100644 --- a/static/data/abs/cclf_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cclf_CCSDR(3)_aug-cc-pVTZ.dat index 5f5b2183..c2961398 100644 --- a/static/data/abs/cclf_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cclf_CCSDT-3_aug-cc-pVTZ.dat index 2c92167c..f5c3b4fb 100644 --- a/static/data/abs/cclf_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT-3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_CCSDTQ_6-31+G(d).dat b/static/data/abs/cclf_CCSDTQ_6-31+G(d).dat index 9801306d..2f2c1ea7 100644 --- a/static/data/abs/cclf_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/cclf_CCSDTQ_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_CCSDT_6-31+G(d).dat b/static/data/abs/cclf_CCSDT_6-31+G(d).dat index 402502d5..dd22f7dd 100644 --- a/static/data/abs/cclf_CCSDT_6-31+G(d).dat +++ b/static/data/abs/cclf_CCSDT_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/cclf_CCSDT_aug-cc-pVDZ.dat index 1ca240b7..d21a4b2f 100644 --- a/static/data/abs/cclf_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/cclf_CCSDT_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/cclf_CCSDT_aug-cc-pVTZ.dat index 0e39ba1a..0b2afcd8 100644 --- a/static/data/abs/cclf_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_CCSDT_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cclf_CCSD_aug-cc-pVTZ.dat index be249a77..3f756aeb 100644 --- a/static/data/abs/cclf_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cclf_CIS(D)_aug-cc-pVTZ.dat index e93fa3c2..baf28a52 100644 --- a/static/data/abs/cclf_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/cclf_EOM-MP2_aug-cc-pVTZ.dat index 7231d846..69e042cb 100644 --- a/static/data/abs/cclf_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_EOM-MP2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : EOM-MP2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_FCI_aug-cc-pVDZ.dat b/static/data/abs/cclf_FCI_aug-cc-pVDZ.dat index e64d92d3..bd9f0e53 100644 --- a/static/data/abs/cclf_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/cclf_FCI_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : FCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_FCI_aug-cc-pVTZ.dat b/static/data/abs/cclf_FCI_aug-cc-pVTZ.dat index f7ef6396..40d651e0 100644 --- a/static/data/abs/cclf_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_FCI_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : FCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/cclf_SCS-CC2 [TM]_aug-cc-pVTZ.dat index 94c545ff..4b4d6ec5 100644 --- a/static/data/abs/cclf_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SCS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/cclf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 3df816a4..0debcf3d 100644 --- a/static/data/abs/cclf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [QM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/cclf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 8c1bf66a..b2163d1d 100644 --- a/static/data/abs/cclf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/cclf_SOS-CC2 [TM]_aug-cc-pVTZ.dat index 5d5aa182..7ac69a1f 100644 --- a/static/data/abs/cclf_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cclf_STEOM-CCSD_aug-cc-pVTZ.dat index 26a91510..5d454c58 100644 --- a/static/data/abs/cclf_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : STEOM-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cclf_TBE(FC)_aug-cc-pVTZ.dat index 457d844a..dc6d3fe7 100644 --- a/static/data/abs/cclf_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cclf_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cclf_TBE_CBS.dat b/static/data/abs/cclf_TBE_CBS.dat index 3e4f84d8..bc48c14b 100644 --- a/static/data/abs/cclf_TBE_CBS.dat +++ b/static/data/abs/cclf_TBE_CBS.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cf2_ADC(2)_aug-cc-pVTZ.dat index a964f147..f197face 100644 --- a/static/data/abs/cf2_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/cf2_ADC(2.5)_aug-cc-pVTZ.dat index 27ab705d..cf80e699 100644 --- a/static/data/abs/cf2_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_ADC(2.5)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2.5),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/cf2_ADC(3)_aug-cc-pVTZ.dat index 46ff4443..15a9653f 100644 --- a/static/data/abs/cf2_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_ADC(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_CC2_aug-cc-pVTZ.dat b/static/data/abs/cf2_CC2_aug-cc-pVTZ.dat index d35b82d5..2f4ccce1 100644 --- a/static/data/abs/cf2_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_CC3(FC)_6-31+G(d).dat b/static/data/abs/cf2_CC3(FC)_6-31+G(d).dat index bec5b534..cf656c42 100644 --- a/static/data/abs/cf2_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/cf2_CC3(FC)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/cf2_CC3(FC)_aug-cc-pV5Z.dat index ee1616e4..38d89509 100644 --- a/static/data/abs/cf2_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/cf2_CC3(FC)_aug-cc-pV5Z.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pV5Z -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cf2_CC3(FC)_aug-cc-pVDZ.dat index fc4e3e68..1403281b 100644 --- a/static/data/abs/cf2_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/cf2_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cf2_CC3(FC)_aug-cc-pVQZ.dat index 06f88450..3e23a218 100644 --- a/static/data/abs/cf2_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/cf2_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cf2_CC3(FC)_aug-cc-pVTZ.dat index 8de837c5..f7e02241 100644 --- a/static/data/abs/cf2_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/cf2_CC3(Full)_aug-cc-pCVQZ.dat index 9426d756..564b4096 100644 --- a/static/data/abs/cf2_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/cf2_CC3(Full)_aug-cc-pCVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(Full),aug-cc-pCVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/cf2_CC3(Full)_aug-cc-pVQZ.dat index 90ec66a4..b3d9cb89 100644 --- a/static/data/abs/cf2_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/cf2_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(Full),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_CC3_6-31+G(d).dat b/static/data/abs/cf2_CC3_6-31+G(d).dat index 138d8264..f2efba5a 100644 --- a/static/data/abs/cf2_CC3_6-31+G(d).dat +++ b/static/data/abs/cf2_CC3_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_CC3_aug-cc-pVDZ.dat b/static/data/abs/cf2_CC3_aug-cc-pVDZ.dat index 42e4a3ae..3898ba85 100644 --- a/static/data/abs/cf2_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/cf2_CC3_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_CC3_aug-cc-pVTZ.dat b/static/data/abs/cf2_CC3_aug-cc-pVTZ.dat index 5312cb8d..8848f79f 100644 --- a/static/data/abs/cf2_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cf2_CCSDR(3)_aug-cc-pVTZ.dat index 5b126056..997e454f 100644 --- a/static/data/abs/cf2_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cf2_CCSDT-3_aug-cc-pVTZ.dat index 5e337ae2..e9e217fb 100644 --- a/static/data/abs/cf2_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT-3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_CCSDTQ_6-31+G(d).dat b/static/data/abs/cf2_CCSDTQ_6-31+G(d).dat index f108ed61..5eb6f8f3 100644 --- a/static/data/abs/cf2_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/cf2_CCSDTQ_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/cf2_CCSDTQ_aug-cc-pVDZ.dat index 4193dbd6..857d5bef 100644 --- a/static/data/abs/cf2_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/cf2_CCSDTQ_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_CCSDT_6-31+G(d).dat b/static/data/abs/cf2_CCSDT_6-31+G(d).dat index 4dd75835..ff9da385 100644 --- a/static/data/abs/cf2_CCSDT_6-31+G(d).dat +++ b/static/data/abs/cf2_CCSDT_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/cf2_CCSDT_aug-cc-pVDZ.dat index 292142b7..ad6f8fee 100644 --- a/static/data/abs/cf2_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/cf2_CCSDT_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/cf2_CCSDT_aug-cc-pVTZ.dat index 20c88662..80d90914 100644 --- a/static/data/abs/cf2_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_CCSDT_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cf2_CCSD_aug-cc-pVTZ.dat index 1cd4814d..485bc6a0 100644 --- a/static/data/abs/cf2_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cf2_CIS(D)_aug-cc-pVTZ.dat index 1a52547b..309bc88a 100644 --- a/static/data/abs/cf2_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/cf2_EOM-MP2_aug-cc-pVTZ.dat index fb16840b..6536c7ad 100644 --- a/static/data/abs/cf2_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_EOM-MP2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : EOM-MP2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_FCI_aug-cc-pVDZ.dat b/static/data/abs/cf2_FCI_aug-cc-pVDZ.dat index 323009ee..b7ed22c3 100644 --- a/static/data/abs/cf2_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/cf2_FCI_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : FCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_FCI_aug-cc-pVTZ.dat b/static/data/abs/cf2_FCI_aug-cc-pVTZ.dat index f9b863a9..a8c4d1a7 100644 --- a/static/data/abs/cf2_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_FCI_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : FCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/cf2_SCS-CC2 [TM]_aug-cc-pVTZ.dat index c26f1eaf..e86725a5 100644 --- a/static/data/abs/cf2_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SCS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/cf2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 76370023..1cc39cd7 100644 --- a/static/data/abs/cf2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [QM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/cf2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 1d0921a8..1f3e51d1 100644 --- a/static/data/abs/cf2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/cf2_SOS-CC2 [TM]_aug-cc-pVTZ.dat index 7408c380..5ce58c62 100644 --- a/static/data/abs/cf2_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cf2_STEOM-CCSD_aug-cc-pVTZ.dat index e6d35631..58cc7f1c 100644 --- a/static/data/abs/cf2_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : STEOM-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cf2_TBE(FC)_aug-cc-pVTZ.dat index d38c71d3..31bf0f3b 100644 --- a/static/data/abs/cf2_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cf2_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cf2_TBE_CBS.dat b/static/data/abs/cf2_TBE_CBS.dat index 1157cdef..885e825e 100644 --- a/static/data/abs/cf2_TBE_CBS.dat +++ b/static/data/abs/cf2_TBE_CBS.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ch3_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/ch3_RO-CC3_aug-cc-pVTZ.dat index 230519fc..e6299516 100644 --- a/static/data/abs/ch3_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ch3_RO-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ch3_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ch3_RO-CCSD_aug-cc-pVTZ.dat index 63994d8f..965ca821 100644 --- a/static/data/abs/ch3_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ch3_RO-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ch3_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/ch3_TBE(FC)_aug-cc-pVTZ.dat index 941afd62..3607e7a4 100644 --- a/static/data/abs/ch3_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/ch3_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ch3_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/ch3_U-CC3_aug-cc-pVTZ.dat index 731ae029..b22a591d 100644 --- a/static/data/abs/ch3_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ch3_U-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ch3_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ch3_U-CCSD_aug-cc-pVTZ.dat index 024a05b4..a026a2be 100644 --- a/static/data/abs/ch3_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ch3_U-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ch_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/ch_RO-CC3_aug-cc-pVTZ.dat index f37e5031..111e0b17 100644 --- a/static/data/abs/ch_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ch_RO-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ch_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ch_RO-CCSD_aug-cc-pVTZ.dat index ef34d6f6..20bbfba6 100644 --- a/static/data/abs/ch_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ch_RO-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ch_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/ch_TBE(FC)_aug-cc-pVTZ.dat index 2297f225..15e25811 100644 --- a/static/data/abs/ch_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/ch_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ch_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/ch_U-CC3_aug-cc-pVTZ.dat index 0971458c..b8de6ae9 100644 --- a/static/data/abs/ch_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ch_U-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ch_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ch_U-CCSD_aug-cc-pVTZ.dat index 7184d480..df0e5d75 100644 --- a/static/data/abs/ch_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ch_U-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cn_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/cn_RO-CC3_aug-cc-pVTZ.dat index be175810..a1b5b16d 100644 --- a/static/data/abs/cn_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cn_RO-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cn_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cn_RO-CCSD_aug-cc-pVTZ.dat index 8a47fefe..319bbe38 100644 --- a/static/data/abs/cn_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cn_RO-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cn_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cn_TBE(FC)_aug-cc-pVTZ.dat index 0e5bd991..e35fc4e0 100644 --- a/static/data/abs/cn_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cn_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cn_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/cn_U-CC3_aug-cc-pVTZ.dat index 0ab15258..f37fe18c 100644 --- a/static/data/abs/cn_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cn_U-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cn_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cn_U-CCSD_aug-cc-pVTZ.dat index 68103f5f..5f109bf5 100644 --- a/static/data/abs/cn_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cn_U-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cno_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/cno_RO-CC3_aug-cc-pVTZ.dat index 0a4ad8a5..410800a7 100644 --- a/static/data/abs/cno_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cno_RO-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cno_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cno_RO-CCSD_aug-cc-pVTZ.dat index 11312589..89c8b778 100644 --- a/static/data/abs/cno_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cno_RO-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cno_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cno_TBE(FC)_aug-cc-pVTZ.dat index 1da67a7b..eb777af0 100644 --- a/static/data/abs/cno_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cno_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cno_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/cno_U-CC3_aug-cc-pVTZ.dat index d240c7ba..8f4de45c 100644 --- a/static/data/abs/cno_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cno_U-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cno_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cno_U-CCSD_aug-cc-pVTZ.dat index cbea4dc7..34b0bce7 100644 --- a/static/data/abs/cno_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cno_U-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/co+_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/co+_RO-CC3_aug-cc-pVTZ.dat index e40650ca..20e9f223 100644 --- a/static/data/abs/co+_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/co+_RO-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/co+_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/co+_RO-CCSD_aug-cc-pVTZ.dat index 93de0cd5..f7e550ef 100644 --- a/static/data/abs/co+_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/co+_RO-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/co+_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/co+_TBE(FC)_aug-cc-pVTZ.dat index 1201fcf3..6e61f416 100644 --- a/static/data/abs/co+_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/co+_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/co+_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/co+_U-CC3_aug-cc-pVTZ.dat index 57c1a17c..ae047903 100644 --- a/static/data/abs/co+_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/co+_U-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/co+_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/co+_U-CCSD_aug-cc-pVTZ.dat index 114307f4..a07289c2 100644 --- a/static/data/abs/co+_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/co+_U-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/difluorodiazirine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_ADC(2)_aug-cc-pVTZ.dat index aaa78733..ec289c40 100644 --- a/static/data/abs/difluorodiazirine_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/difluorodiazirine_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_ADC(2.5)_aug-cc-pVTZ.dat index 010c4542..6be31699 100644 --- a/static/data/abs/difluorodiazirine_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_ADC(2.5)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2.5),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/difluorodiazirine_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_ADC(3)_aug-cc-pVTZ.dat index fe1d0820..0814b2e8 100644 --- a/static/data/abs/difluorodiazirine_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_ADC(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/difluorodiazirine_CC2_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_CC2_aug-cc-pVTZ.dat index 2a795c7e..0737331b 100644 --- a/static/data/abs/difluorodiazirine_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/difluorodiazirine_CC3(FC)_6-31+G(d).dat b/static/data/abs/difluorodiazirine_CC3(FC)_6-31+G(d).dat index 8cb594a9..55802e5c 100644 --- a/static/data/abs/difluorodiazirine_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/difluorodiazirine_CC3(FC)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVDZ.dat index 42ae1d2f..1eb6cdc4 100644 --- a/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVQZ.dat index 369192da..38afb064 100644 --- a/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVTZ.dat index a81d0a5a..8aba6d4a 100644 --- a/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/difluorodiazirine_CC3_6-31+G(d).dat b/static/data/abs/difluorodiazirine_CC3_6-31+G(d).dat index f99a6c6e..5a2d7737 100644 --- a/static/data/abs/difluorodiazirine_CC3_6-31+G(d).dat +++ b/static/data/abs/difluorodiazirine_CC3_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/difluorodiazirine_CC3_aug-cc-pVDZ.dat b/static/data/abs/difluorodiazirine_CC3_aug-cc-pVDZ.dat index f4cd63ba..8ecf2c70 100644 --- a/static/data/abs/difluorodiazirine_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/difluorodiazirine_CC3_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/difluorodiazirine_CC3_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_CC3_aug-cc-pVTZ.dat index c3d90ee4..103f40bf 100644 --- a/static/data/abs/difluorodiazirine_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/difluorodiazirine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_CCSDR(3)_aug-cc-pVTZ.dat index 907f518c..dd8e1750 100644 --- a/static/data/abs/difluorodiazirine_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/difluorodiazirine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_CCSDT-3_aug-cc-pVTZ.dat index ed4433f7..aaf6ea2a 100644 --- a/static/data/abs/difluorodiazirine_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT-3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/difluorodiazirine_CCSDT_6-31+G(d).dat b/static/data/abs/difluorodiazirine_CCSDT_6-31+G(d).dat index 3d5ece72..cd3fc0f6 100644 --- a/static/data/abs/difluorodiazirine_CCSDT_6-31+G(d).dat +++ b/static/data/abs/difluorodiazirine_CCSDT_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/difluorodiazirine_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/difluorodiazirine_CCSDT_aug-cc-pVDZ.dat index 201de3bc..5fa9ee66 100644 --- a/static/data/abs/difluorodiazirine_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/difluorodiazirine_CCSDT_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/difluorodiazirine_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_CCSDT_aug-cc-pVTZ.dat index 2ca3b1fb..28b92e24 100644 --- a/static/data/abs/difluorodiazirine_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_CCSDT_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/difluorodiazirine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_CCSD_aug-cc-pVTZ.dat index 2126a5c0..b7611f97 100644 --- a/static/data/abs/difluorodiazirine_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/difluorodiazirine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_CIS(D)_aug-cc-pVTZ.dat index b0c49ed0..a169083d 100644 --- a/static/data/abs/difluorodiazirine_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/difluorodiazirine_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_EOM-MP2_aug-cc-pVTZ.dat index 157bb193..2d129947 100644 --- a/static/data/abs/difluorodiazirine_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_EOM-MP2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : EOM-MP2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/difluorodiazirine_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_SCS-CC2 [TM]_aug-cc-pVTZ.dat index c6e83760..b912028c 100644 --- a/static/data/abs/difluorodiazirine_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SCS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/difluorodiazirine_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 7c21e652..11554c18 100644 --- a/static/data/abs/difluorodiazirine_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [QM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/difluorodiazirine_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index e53dd8dc..e61ab85b 100644 --- a/static/data/abs/difluorodiazirine_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/difluorodiazirine_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_SOS-CC2 [TM]_aug-cc-pVTZ.dat index b11e29ea..fa5cf534 100644 --- a/static/data/abs/difluorodiazirine_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/difluorodiazirine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_STEOM-CCSD_aug-cc-pVTZ.dat index 61532a91..30fc1a5a 100644 --- a/static/data/abs/difluorodiazirine_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : STEOM-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/difluorodiazirine_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/difluorodiazirine_TBE(FC)_aug-cc-pVTZ.dat index 13cf1a7a..9586842c 100644 --- a/static/data/abs/difluorodiazirine_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/difluorodiazirine_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/difluorodiazirine_TBE_CBS.dat b/static/data/abs/difluorodiazirine_TBE_CBS.dat index 079366e2..1f39e5b2 100644 --- a/static/data/abs/difluorodiazirine_TBE_CBS.dat +++ b/static/data/abs/difluorodiazirine_TBE_CBS.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/f2bo_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/f2bo_RO-CC3_aug-cc-pVTZ.dat index 72aa1193..b270e0c1 100644 --- a/static/data/abs/f2bo_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/f2bo_RO-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/f2bo_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/f2bo_RO-CCSD_aug-cc-pVTZ.dat index 9b931893..fb0d9f72 100644 --- a/static/data/abs/f2bo_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/f2bo_RO-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/f2bo_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/f2bo_TBE(FC)_aug-cc-pVTZ.dat index 4598d996..cf7c4302 100644 --- a/static/data/abs/f2bo_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/f2bo_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/f2bo_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/f2bo_U-CC3_aug-cc-pVTZ.dat index e37e1aaf..330044aa 100644 --- a/static/data/abs/f2bo_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/f2bo_U-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/f2bo_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/f2bo_U-CCSD_aug-cc-pVTZ.dat index a97e6baf..2a3010b7 100644 --- a/static/data/abs/f2bo_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/f2bo_U-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/f2bs_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/f2bs_RO-CC3_aug-cc-pVTZ.dat index 632ef664..f109c89d 100644 --- a/static/data/abs/f2bs_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/f2bs_RO-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/f2bs_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/f2bs_RO-CCSD_aug-cc-pVTZ.dat index 68c2b635..3b4fb760 100644 --- a/static/data/abs/f2bs_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/f2bs_RO-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/f2bs_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/f2bs_TBE(FC)_aug-cc-pVTZ.dat index c0d1ecef..54471aab 100644 --- a/static/data/abs/f2bs_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/f2bs_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/f2bs_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/f2bs_U-CC3_aug-cc-pVTZ.dat index 81a41ae2..b16ff01c 100644 --- a/static/data/abs/f2bs_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/f2bs_U-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/f2bs_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/f2bs_U-CCSD_aug-cc-pVTZ.dat index 3f7bbb33..ee6bb877 100644 --- a/static/data/abs/f2bs_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/f2bs_U-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_ADC(2)_aug-cc-pVTZ.dat index 2f7121ea..b6e797f6 100644 --- a/static/data/abs/formylfluoride_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_ADC(2.5)_aug-cc-pVTZ.dat index c3fc9370..7d8cbfcc 100644 --- a/static/data/abs/formylfluoride_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_ADC(2.5)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2.5),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_ADC(3)_aug-cc-pVTZ.dat index eb51b661..4393111b 100644 --- a/static/data/abs/formylfluoride_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_ADC(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_CC2_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CC2_aug-cc-pVTZ.dat index f980d607..414bb98d 100644 --- a/static/data/abs/formylfluoride_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_CC3(FC)_6-31+G(d).dat b/static/data/abs/formylfluoride_CC3(FC)_6-31+G(d).dat index 27f9e705..b234cb9f 100644 --- a/static/data/abs/formylfluoride_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/formylfluoride_CC3(FC)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pV5Z.dat index c35ab002..ced559f0 100644 --- a/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pV5Z.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pV5Z -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVDZ.dat index 953cd043..b1e87d50 100644 --- a/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVQZ.dat index 5a8bca1d..68f1ef46 100644 --- a/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVTZ.dat index 418cc456..c3e7e47f 100644 --- a/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pCVQZ.dat index eee9cf31..2beffaad 100644 --- a/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pCVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(Full),aug-cc-pCVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pVQZ.dat index bdc4b570..7fdfe1ea 100644 --- a/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/formylfluoride_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(Full),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_CC3_6-31+G(d).dat b/static/data/abs/formylfluoride_CC3_6-31+G(d).dat index 352bd955..12b0bd7b 100644 --- a/static/data/abs/formylfluoride_CC3_6-31+G(d).dat +++ b/static/data/abs/formylfluoride_CC3_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_CC3_aug-cc-pVDZ.dat b/static/data/abs/formylfluoride_CC3_aug-cc-pVDZ.dat index 3c945b7c..5c57f53a 100644 --- a/static/data/abs/formylfluoride_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/formylfluoride_CC3_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_CC3_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CC3_aug-cc-pVTZ.dat index 24d43c28..5126ed49 100644 --- a/static/data/abs/formylfluoride_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CCSDR(3)_aug-cc-pVTZ.dat index 2301bae5..4f51f65d 100644 --- a/static/data/abs/formylfluoride_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CCSDT-3_aug-cc-pVTZ.dat index 82344ea5..ad71569e 100644 --- a/static/data/abs/formylfluoride_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT-3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_CCSDTQ_6-31+G(d).dat b/static/data/abs/formylfluoride_CCSDTQ_6-31+G(d).dat index 9d027178..8136d969 100644 --- a/static/data/abs/formylfluoride_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/formylfluoride_CCSDTQ_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_CCSDT_6-31+G(d).dat b/static/data/abs/formylfluoride_CCSDT_6-31+G(d).dat index 1ab35c67..e67d2bc7 100644 --- a/static/data/abs/formylfluoride_CCSDT_6-31+G(d).dat +++ b/static/data/abs/formylfluoride_CCSDT_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/formylfluoride_CCSDT_aug-cc-pVDZ.dat index effaa631..572d3e65 100644 --- a/static/data/abs/formylfluoride_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/formylfluoride_CCSDT_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CCSDT_aug-cc-pVTZ.dat index 3a38d398..bf08f6bb 100644 --- a/static/data/abs/formylfluoride_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_CCSDT_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_CCSD_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CCSD_aug-cc-pVTZ.dat index 05eb6a37..a739e593 100644 --- a/static/data/abs/formylfluoride_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_CIS(D)_aug-cc-pVTZ.dat index ca87902f..f45d9f7c 100644 --- a/static/data/abs/formylfluoride_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_EOM-MP2_aug-cc-pVTZ.dat index 5ed70043..5ae6e03c 100644 --- a/static/data/abs/formylfluoride_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_EOM-MP2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : EOM-MP2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_FCI_aug-cc-pVDZ.dat b/static/data/abs/formylfluoride_FCI_aug-cc-pVDZ.dat index 21be1589..8fbfba6f 100644 --- a/static/data/abs/formylfluoride_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/formylfluoride_FCI_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : FCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat index 0fbeaa4e..d1ab80d7 100644 --- a/static/data/abs/formylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SCS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 0868b194..e05dcff5 100644 --- a/static/data/abs/formylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [QM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index abe1db18..2a13b9b0 100644 --- a/static/data/abs/formylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat index a99dd5db..a0e9075d 100644 --- a/static/data/abs/formylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat index 026e3c00..1e440e13 100644 --- a/static/data/abs/formylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : STEOM-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/formylfluoride_TBE(FC)_aug-cc-pVTZ.dat index ef13af6e..dedb2219 100644 --- a/static/data/abs/formylfluoride_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/formylfluoride_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/formylfluoride_TBE_CBS.dat b/static/data/abs/formylfluoride_TBE_CBS.dat index d82c5651..94337f1b 100644 --- a/static/data/abs/formylfluoride_TBE_CBS.dat +++ b/static/data/abs/formylfluoride_TBE_CBS.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/h2bo_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/h2bo_RO-CC3_aug-cc-pVTZ.dat index ee7db3c3..956b9bf2 100644 --- a/static/data/abs/h2bo_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/h2bo_RO-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/h2bo_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/h2bo_RO-CCSD_aug-cc-pVTZ.dat index ef57860d..cbe52b66 100644 --- a/static/data/abs/h2bo_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/h2bo_RO-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/h2bo_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/h2bo_TBE(FC)_aug-cc-pVTZ.dat index a42e99eb..ef63f272 100644 --- a/static/data/abs/h2bo_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/h2bo_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/h2bo_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/h2bo_U-CC3_aug-cc-pVTZ.dat index 47acfe7c..54c9bb09 100644 --- a/static/data/abs/h2bo_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/h2bo_U-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/h2bo_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/h2bo_U-CCSD_aug-cc-pVTZ.dat index da3b81b8..2e9a82fd 100644 --- a/static/data/abs/h2bo_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/h2bo_U-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/h2po_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/h2po_RO-CC3_aug-cc-pVTZ.dat index 15ede695..f10e49d8 100644 --- a/static/data/abs/h2po_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/h2po_RO-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/h2po_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/h2po_RO-CCSD_aug-cc-pVTZ.dat index 40f1af63..6addce24 100644 --- a/static/data/abs/h2po_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/h2po_RO-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/h2po_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/h2po_TBE(FC)_aug-cc-pVTZ.dat index 9c49abb6..cc18057e 100644 --- a/static/data/abs/h2po_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/h2po_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/h2po_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/h2po_U-CC3_aug-cc-pVTZ.dat index 2fcc3e12..82a3436a 100644 --- a/static/data/abs/h2po_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/h2po_U-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/h2po_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/h2po_U-CCSD_aug-cc-pVTZ.dat index 4ec932dd..4953ed4e 100644 --- a/static/data/abs/h2po_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/h2po_U-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/h2ps_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/h2ps_RO-CC3_aug-cc-pVTZ.dat index b3ccea4d..cdb63722 100644 --- a/static/data/abs/h2ps_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/h2ps_RO-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/h2ps_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/h2ps_RO-CCSD_aug-cc-pVTZ.dat index c46fc28b..830c2c1f 100644 --- a/static/data/abs/h2ps_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/h2ps_RO-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/h2ps_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/h2ps_TBE(FC)_aug-cc-pVTZ.dat index 98263bb3..423a0020 100644 --- a/static/data/abs/h2ps_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/h2ps_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/h2ps_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/h2ps_U-CC3_aug-cc-pVTZ.dat index fb01bdd3..51571909 100644 --- a/static/data/abs/h2ps_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/h2ps_U-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/h2ps_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/h2ps_U-CCSD_aug-cc-pVTZ.dat index 16bb1cb0..1fb4b976 100644 --- a/static/data/abs/h2ps_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/h2ps_U-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hccl_ADC(2)_aug-cc-pVTZ.dat index 72020593..366b2358 100644 --- a/static/data/abs/hccl_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hccl_ADC(2.5)_aug-cc-pVTZ.dat index 7ed327aa..48d2b048 100644 --- a/static/data/abs/hccl_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_ADC(2.5)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2.5),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hccl_ADC(3)_aug-cc-pVTZ.dat index 5a2d41a1..07fec80e 100644 --- a/static/data/abs/hccl_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_ADC(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_CC2_aug-cc-pVTZ.dat b/static/data/abs/hccl_CC2_aug-cc-pVTZ.dat index 33a7d441..bb49af4c 100644 --- a/static/data/abs/hccl_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_CC3(FC)_6-31+G(d).dat b/static/data/abs/hccl_CC3(FC)_6-31+G(d).dat index 4f468fd4..41cd8dd8 100644 --- a/static/data/abs/hccl_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/hccl_CC3(FC)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/hccl_CC3(FC)_aug-cc-pV5Z.dat index f6f0e095..5d34cdcc 100644 --- a/static/data/abs/hccl_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/hccl_CC3(FC)_aug-cc-pV5Z.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pV5Z -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hccl_CC3(FC)_aug-cc-pVDZ.dat index 9e10e487..2490f6c8 100644 --- a/static/data/abs/hccl_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/hccl_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hccl_CC3(FC)_aug-cc-pVQZ.dat index 71352786..b963a0f7 100644 --- a/static/data/abs/hccl_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hccl_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hccl_CC3(FC)_aug-cc-pVTZ.dat index 333a0bc6..0460a621 100644 --- a/static/data/abs/hccl_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/hccl_CC3(Full)_aug-cc-pCVQZ.dat index a3c27eb7..20372b4b 100644 --- a/static/data/abs/hccl_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/hccl_CC3(Full)_aug-cc-pCVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(Full),aug-cc-pCVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hccl_CC3(Full)_aug-cc-pVQZ.dat index 10a299e9..17a6a11f 100644 --- a/static/data/abs/hccl_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/hccl_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(Full),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/hccl_CC3(SC)_aug-cc-pVQZ.dat index d235f5ce..547d4128 100644 --- a/static/data/abs/hccl_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hccl_CC3(SC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(SC),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_CC3_6-31+G(d).dat b/static/data/abs/hccl_CC3_6-31+G(d).dat index 6edd22ef..2b2c56ea 100644 --- a/static/data/abs/hccl_CC3_6-31+G(d).dat +++ b/static/data/abs/hccl_CC3_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_CC3_aug-cc-pVDZ.dat b/static/data/abs/hccl_CC3_aug-cc-pVDZ.dat index b59a7889..a9460a3a 100644 --- a/static/data/abs/hccl_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/hccl_CC3_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_CC3_aug-cc-pVTZ.dat b/static/data/abs/hccl_CC3_aug-cc-pVTZ.dat index e694f683..1ffaf92f 100644 --- a/static/data/abs/hccl_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hccl_CCSDR(3)_aug-cc-pVTZ.dat index fd65062d..823af0e1 100644 --- a/static/data/abs/hccl_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hccl_CCSDT-3_aug-cc-pVTZ.dat index 3acca831..8f766c5d 100644 --- a/static/data/abs/hccl_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT-3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_CCSDTQP_6-31+G(d).dat b/static/data/abs/hccl_CCSDTQP_6-31+G(d).dat index 846050e0..5bfde0cb 100644 --- a/static/data/abs/hccl_CCSDTQP_6-31+G(d).dat +++ b/static/data/abs/hccl_CCSDTQP_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQP,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_CCSDTQ_6-31+G(d).dat b/static/data/abs/hccl_CCSDTQ_6-31+G(d).dat index 30bbc4f1..877b43a5 100644 --- a/static/data/abs/hccl_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/hccl_CCSDTQ_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hccl_CCSDTQ_aug-cc-pVDZ.dat index 3923632f..75c266ac 100644 --- a/static/data/abs/hccl_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/hccl_CCSDTQ_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_CCSDT_6-31+G(d).dat b/static/data/abs/hccl_CCSDT_6-31+G(d).dat index 88b7b962..14b3f220 100644 --- a/static/data/abs/hccl_CCSDT_6-31+G(d).dat +++ b/static/data/abs/hccl_CCSDT_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hccl_CCSDT_aug-cc-pVDZ.dat index f19d3547..e5a01550 100644 --- a/static/data/abs/hccl_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/hccl_CCSDT_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/hccl_CCSDT_aug-cc-pVTZ.dat index 97a86b7a..16c7d642 100644 --- a/static/data/abs/hccl_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_CCSDT_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hccl_CCSD_aug-cc-pVTZ.dat index 226a552c..2e562eb2 100644 --- a/static/data/abs/hccl_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hccl_CIS(D)_aug-cc-pVTZ.dat index 0a69d598..2a61a145 100644 --- a/static/data/abs/hccl_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/hccl_EOM-MP2_aug-cc-pVTZ.dat index 8f42e159..b04d55ee 100644 --- a/static/data/abs/hccl_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_EOM-MP2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : EOM-MP2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_FCI_aug-cc-pVDZ.dat b/static/data/abs/hccl_FCI_aug-cc-pVDZ.dat index d16eadc2..41467a50 100644 --- a/static/data/abs/hccl_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/hccl_FCI_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : FCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_FCI_aug-cc-pVTZ.dat b/static/data/abs/hccl_FCI_aug-cc-pVTZ.dat index 5044b13e..9eb084fa 100644 --- a/static/data/abs/hccl_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_FCI_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : FCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hccl_SCS-CC2 [TM]_aug-cc-pVTZ.dat index 8b9a96e5..87245d01 100644 --- a/static/data/abs/hccl_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SCS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/hccl_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 853fa4d6..0f0a965e 100644 --- a/static/data/abs/hccl_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [QM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/hccl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index b27e791d..0adedf36 100644 --- a/static/data/abs/hccl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hccl_SOS-CC2 [TM]_aug-cc-pVTZ.dat index e25ddf3b..4cd5e1bc 100644 --- a/static/data/abs/hccl_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hccl_STEOM-CCSD_aug-cc-pVTZ.dat index e523c0a6..65e1e797 100644 --- a/static/data/abs/hccl_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : STEOM-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hccl_TBE(FC)_aug-cc-pVTZ.dat index c9344ba4..65d7d566 100644 --- a/static/data/abs/hccl_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hccl_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hccl_TBE_CBS.dat b/static/data/abs/hccl_TBE_CBS.dat index 8eff7940..59f43581 100644 --- a/static/data/abs/hccl_TBE_CBS.dat +++ b/static/data/abs/hccl_TBE_CBS.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hcf_ADC(2)_aug-cc-pVTZ.dat index 712d63de..033ad095 100644 --- a/static/data/abs/hcf_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hcf_ADC(2.5)_aug-cc-pVTZ.dat index 9bd15ac0..7145d976 100644 --- a/static/data/abs/hcf_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_ADC(2.5)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2.5),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hcf_ADC(3)_aug-cc-pVTZ.dat index d0f05ebf..6a904101 100644 --- a/static/data/abs/hcf_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_ADC(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_CC2_aug-cc-pVTZ.dat b/static/data/abs/hcf_CC2_aug-cc-pVTZ.dat index 63fb6e32..31b26712 100644 --- a/static/data/abs/hcf_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_CC3(FC)_6-31+G(d).dat b/static/data/abs/hcf_CC3(FC)_6-31+G(d).dat index 67898967..51d2ff72 100644 --- a/static/data/abs/hcf_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/hcf_CC3(FC)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/hcf_CC3(FC)_aug-cc-pV5Z.dat index 26a19f95..61a2a951 100644 --- a/static/data/abs/hcf_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/hcf_CC3(FC)_aug-cc-pV5Z.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pV5Z -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hcf_CC3(FC)_aug-cc-pVDZ.dat index 53619ef5..f1364377 100644 --- a/static/data/abs/hcf_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/hcf_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hcf_CC3(FC)_aug-cc-pVQZ.dat index 3ee7326a..75fc51a6 100644 --- a/static/data/abs/hcf_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hcf_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hcf_CC3(FC)_aug-cc-pVTZ.dat index a4c52e7b..84eb3093 100644 --- a/static/data/abs/hcf_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/hcf_CC3(Full)_aug-cc-pCVQZ.dat index f63a9409..8c0be8df 100644 --- a/static/data/abs/hcf_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/hcf_CC3(Full)_aug-cc-pCVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(Full),aug-cc-pCVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hcf_CC3(Full)_aug-cc-pVQZ.dat index 56be0428..5c8c2122 100644 --- a/static/data/abs/hcf_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/hcf_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(Full),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_CC3_6-31+G(d).dat b/static/data/abs/hcf_CC3_6-31+G(d).dat index 83ffbfc8..17d4a518 100644 --- a/static/data/abs/hcf_CC3_6-31+G(d).dat +++ b/static/data/abs/hcf_CC3_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_CC3_aug-cc-pVDZ.dat b/static/data/abs/hcf_CC3_aug-cc-pVDZ.dat index 48caf4c8..68b79175 100644 --- a/static/data/abs/hcf_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/hcf_CC3_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_CC3_aug-cc-pVTZ.dat b/static/data/abs/hcf_CC3_aug-cc-pVTZ.dat index ae6cbd7d..c97bc386 100644 --- a/static/data/abs/hcf_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hcf_CCSDR(3)_aug-cc-pVTZ.dat index ad7bae50..4627fd62 100644 --- a/static/data/abs/hcf_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hcf_CCSDT-3_aug-cc-pVTZ.dat index aa2f2399..fad76d80 100644 --- a/static/data/abs/hcf_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT-3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_CCSDTQP_6-31+G(d).dat b/static/data/abs/hcf_CCSDTQP_6-31+G(d).dat index 7b93356f..0a2cad65 100644 --- a/static/data/abs/hcf_CCSDTQP_6-31+G(d).dat +++ b/static/data/abs/hcf_CCSDTQP_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQP,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_CCSDTQ_6-31+G(d).dat b/static/data/abs/hcf_CCSDTQ_6-31+G(d).dat index cc4468cd..a1a7bb02 100644 --- a/static/data/abs/hcf_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/hcf_CCSDTQ_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hcf_CCSDTQ_aug-cc-pVDZ.dat index d5b3d49c..98af50b9 100644 --- a/static/data/abs/hcf_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/hcf_CCSDTQ_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_CCSDT_6-31+G(d).dat b/static/data/abs/hcf_CCSDT_6-31+G(d).dat index 67ec00af..7f4e048a 100644 --- a/static/data/abs/hcf_CCSDT_6-31+G(d).dat +++ b/static/data/abs/hcf_CCSDT_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hcf_CCSDT_aug-cc-pVDZ.dat index 4b0243fc..7bc80159 100644 --- a/static/data/abs/hcf_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/hcf_CCSDT_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/hcf_CCSDT_aug-cc-pVTZ.dat index cfeaa226..da0f6f02 100644 --- a/static/data/abs/hcf_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_CCSDT_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hcf_CCSD_aug-cc-pVTZ.dat index 131e275a..d51cd7f0 100644 --- a/static/data/abs/hcf_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hcf_CIS(D)_aug-cc-pVTZ.dat index 5da69290..1e9394ba 100644 --- a/static/data/abs/hcf_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/hcf_EOM-MP2_aug-cc-pVTZ.dat index 0a14fb3e..e88af665 100644 --- a/static/data/abs/hcf_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_EOM-MP2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : EOM-MP2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_FCI_aug-cc-pVDZ.dat b/static/data/abs/hcf_FCI_aug-cc-pVDZ.dat index b26ba588..32f312eb 100644 --- a/static/data/abs/hcf_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/hcf_FCI_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : FCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_FCI_aug-cc-pVTZ.dat b/static/data/abs/hcf_FCI_aug-cc-pVTZ.dat index 3562d5ec..e0cc14e8 100644 --- a/static/data/abs/hcf_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_FCI_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : FCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hcf_SCS-CC2 [TM]_aug-cc-pVTZ.dat index 37e769e2..f049a1e2 100644 --- a/static/data/abs/hcf_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SCS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/hcf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 34c55710..2b76f818 100644 --- a/static/data/abs/hcf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [QM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/hcf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index a180d597..f41ba348 100644 --- a/static/data/abs/hcf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hcf_SOS-CC2 [TM]_aug-cc-pVTZ.dat index 8eb29566..d2b45173 100644 --- a/static/data/abs/hcf_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hcf_STEOM-CCSD_aug-cc-pVTZ.dat index c9de5b61..3b81057f 100644 --- a/static/data/abs/hcf_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : STEOM-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hcf_TBE(FC)_aug-cc-pVTZ.dat index 8f7a83c0..05270cff 100644 --- a/static/data/abs/hcf_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcf_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcf_TBE_CBS.dat b/static/data/abs/hcf_TBE_CBS.dat index 5448965a..21563991 100644 --- a/static/data/abs/hcf_TBE_CBS.dat +++ b/static/data/abs/hcf_TBE_CBS.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hco_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/hco_RO-CC3_aug-cc-pVTZ.dat index ac6a80b8..de68c3ba 100644 --- a/static/data/abs/hco_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hco_RO-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hco_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hco_RO-CCSD_aug-cc-pVTZ.dat index 9be20c6b..0a5ce262 100644 --- a/static/data/abs/hco_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hco_RO-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hco_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hco_TBE(FC)_aug-cc-pVTZ.dat index 26ef5283..d7b01fc2 100644 --- a/static/data/abs/hco_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hco_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hco_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/hco_U-CC3_aug-cc-pVTZ.dat index 9acb072a..691dc5e5 100644 --- a/static/data/abs/hco_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hco_U-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hco_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hco_U-CCSD_aug-cc-pVTZ.dat index 5a8534bb..db49b757 100644 --- a/static/data/abs/hco_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hco_U-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hcp_ADC(2)_aug-cc-pVTZ.dat index 32b7adac..76c59da5 100644 --- a/static/data/abs/hcp_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hcp_ADC(2.5)_aug-cc-pVTZ.dat index 941762b8..def94ca8 100644 --- a/static/data/abs/hcp_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_ADC(2.5)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2.5),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hcp_ADC(3)_aug-cc-pVTZ.dat index e9b24aef..9f7d5d1e 100644 --- a/static/data/abs/hcp_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_ADC(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_CC2_aug-cc-pVTZ.dat b/static/data/abs/hcp_CC2_aug-cc-pVTZ.dat index 1f239b6a..c1daac66 100644 --- a/static/data/abs/hcp_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_CC3(FC)_6-31+G(d).dat b/static/data/abs/hcp_CC3(FC)_6-31+G(d).dat index 5350b8f9..6b75fe89 100644 --- a/static/data/abs/hcp_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/hcp_CC3(FC)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/hcp_CC3(FC)_aug-cc-pV5Z.dat index 7fbb2ac3..bac3ff74 100644 --- a/static/data/abs/hcp_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/hcp_CC3(FC)_aug-cc-pV5Z.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pV5Z -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hcp_CC3(FC)_aug-cc-pVDZ.dat index d660e8d1..1c6b932a 100644 --- a/static/data/abs/hcp_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/hcp_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hcp_CC3(FC)_aug-cc-pVQZ.dat index 7f69965a..4a207069 100644 --- a/static/data/abs/hcp_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hcp_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hcp_CC3(FC)_aug-cc-pVTZ.dat index 24d892e3..c16fae5c 100644 --- a/static/data/abs/hcp_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/hcp_CC3(Full)_aug-cc-pCVQZ.dat index e172417d..1c204169 100644 --- a/static/data/abs/hcp_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/hcp_CC3(Full)_aug-cc-pCVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(Full),aug-cc-pCVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hcp_CC3(Full)_aug-cc-pVQZ.dat index e8abc652..23992c61 100644 --- a/static/data/abs/hcp_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/hcp_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(Full),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/hcp_CC3(SC)_aug-cc-pVQZ.dat index 3d46caee..38cc2581 100644 --- a/static/data/abs/hcp_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hcp_CC3(SC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(SC),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_CC3_6-31+G(d).dat b/static/data/abs/hcp_CC3_6-31+G(d).dat index 7cc098d6..8ee18c1e 100644 --- a/static/data/abs/hcp_CC3_6-31+G(d).dat +++ b/static/data/abs/hcp_CC3_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_CC3_aug-cc-pVDZ.dat b/static/data/abs/hcp_CC3_aug-cc-pVDZ.dat index 14455d04..6c5f76df 100644 --- a/static/data/abs/hcp_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/hcp_CC3_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_CC3_aug-cc-pVTZ.dat b/static/data/abs/hcp_CC3_aug-cc-pVTZ.dat index 79532bce..e1331116 100644 --- a/static/data/abs/hcp_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hcp_CCSDR(3)_aug-cc-pVTZ.dat index ec238131..18208761 100644 --- a/static/data/abs/hcp_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hcp_CCSDT-3_aug-cc-pVTZ.dat index 258d4c08..965fb2a2 100644 --- a/static/data/abs/hcp_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT-3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_CCSDTQP_6-31+G(d).dat b/static/data/abs/hcp_CCSDTQP_6-31+G(d).dat index d1500667..71eba8ab 100644 --- a/static/data/abs/hcp_CCSDTQP_6-31+G(d).dat +++ b/static/data/abs/hcp_CCSDTQP_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQP,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_CCSDTQ_6-31+G(d).dat b/static/data/abs/hcp_CCSDTQ_6-31+G(d).dat index 7eac67b6..98763784 100644 --- a/static/data/abs/hcp_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/hcp_CCSDTQ_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hcp_CCSDTQ_aug-cc-pVDZ.dat index c73f4bd4..c9f1496d 100644 --- a/static/data/abs/hcp_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/hcp_CCSDTQ_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/hcp_CCSDTQ_aug-cc-pVTZ.dat index b71db2da..3a45d59b 100644 --- a/static/data/abs/hcp_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_CCSDTQ_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_CCSDT_6-31+G(d).dat b/static/data/abs/hcp_CCSDT_6-31+G(d).dat index 13a50d25..d8c1f8c9 100644 --- a/static/data/abs/hcp_CCSDT_6-31+G(d).dat +++ b/static/data/abs/hcp_CCSDT_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hcp_CCSDT_aug-cc-pVDZ.dat index c04898ef..5736c932 100644 --- a/static/data/abs/hcp_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/hcp_CCSDT_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/hcp_CCSDT_aug-cc-pVTZ.dat index 96aa5aea..f42eb418 100644 --- a/static/data/abs/hcp_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_CCSDT_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hcp_CCSD_aug-cc-pVTZ.dat index de1e6793..49cf2ef3 100644 --- a/static/data/abs/hcp_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hcp_CIS(D)_aug-cc-pVTZ.dat index e287481a..11426645 100644 --- a/static/data/abs/hcp_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/hcp_EOM-MP2_aug-cc-pVTZ.dat index 6a346ec0..94b5996e 100644 --- a/static/data/abs/hcp_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_EOM-MP2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : EOM-MP2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_FCI_aug-cc-pVDZ.dat b/static/data/abs/hcp_FCI_aug-cc-pVDZ.dat index 5013a5be..d71671cf 100644 --- a/static/data/abs/hcp_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/hcp_FCI_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : FCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_FCI_aug-cc-pVTZ.dat b/static/data/abs/hcp_FCI_aug-cc-pVTZ.dat index 0bb39ea2..a9c447be 100644 --- a/static/data/abs/hcp_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_FCI_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : FCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hcp_SCS-CC2 [TM]_aug-cc-pVTZ.dat index fbdc5b97..79cea703 100644 --- a/static/data/abs/hcp_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SCS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/hcp_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index f6b86799..27cd07e2 100644 --- a/static/data/abs/hcp_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [QM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/hcp_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index c1d791ef..380b21d8 100644 --- a/static/data/abs/hcp_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hcp_SOS-CC2 [TM]_aug-cc-pVTZ.dat index b5874ffe..25f35967 100644 --- a/static/data/abs/hcp_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hcp_STEOM-CCSD_aug-cc-pVTZ.dat index 96e8cb13..de022689 100644 --- a/static/data/abs/hcp_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : STEOM-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hcp_TBE(FC)_aug-cc-pVTZ.dat index 8db4b1b9..0fa88264 100644 --- a/static/data/abs/hcp_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hcp_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hcp_TBE_CBS.dat b/static/data/abs/hcp_TBE_CBS.dat index 87811a34..f13b81d3 100644 --- a/static/data/abs/hcp_TBE_CBS.dat +++ b/static/data/abs/hcp_TBE_CBS.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hoc_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/hoc_RO-CC3_aug-cc-pVTZ.dat index 570833d8..8051a2a3 100644 --- a/static/data/abs/hoc_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hoc_RO-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hoc_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hoc_RO-CCSD_aug-cc-pVTZ.dat index 81b56a3e..591c7f34 100644 --- a/static/data/abs/hoc_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hoc_RO-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hoc_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hoc_TBE(FC)_aug-cc-pVTZ.dat index 36b5f206..92d4be44 100644 --- a/static/data/abs/hoc_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hoc_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hoc_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/hoc_U-CC3_aug-cc-pVTZ.dat index 6e2530e6..1d6334a7 100644 --- a/static/data/abs/hoc_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hoc_U-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hoc_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hoc_U-CCSD_aug-cc-pVTZ.dat index 35ca2278..bf79cba3 100644 --- a/static/data/abs/hoc_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hoc_U-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hpo_ADC(2)_aug-cc-pVTZ.dat index 332be2a3..89959c93 100644 --- a/static/data/abs/hpo_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hpo_ADC(2.5)_aug-cc-pVTZ.dat index be5cac09..6d38c45b 100644 --- a/static/data/abs/hpo_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_ADC(2.5)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2.5),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hpo_ADC(3)_aug-cc-pVTZ.dat index 29d40da4..ebd6b2eb 100644 --- a/static/data/abs/hpo_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_ADC(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_CC2_aug-cc-pVTZ.dat b/static/data/abs/hpo_CC2_aug-cc-pVTZ.dat index 991c2c31..8dba6863 100644 --- a/static/data/abs/hpo_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_CC3(FC)_6-31+G(d).dat b/static/data/abs/hpo_CC3(FC)_6-31+G(d).dat index f3a1df11..38fc4afa 100644 --- a/static/data/abs/hpo_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/hpo_CC3(FC)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/hpo_CC3(FC)_aug-cc-pV5Z.dat index e688ca04..1cba3d07 100644 --- a/static/data/abs/hpo_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/hpo_CC3(FC)_aug-cc-pV5Z.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pV5Z -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hpo_CC3(FC)_aug-cc-pVDZ.dat index b98b899c..b012e3fc 100644 --- a/static/data/abs/hpo_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/hpo_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hpo_CC3(FC)_aug-cc-pVQZ.dat index 254d64f0..5457a0f9 100644 --- a/static/data/abs/hpo_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hpo_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hpo_CC3(FC)_aug-cc-pVTZ.dat index efa0529e..f12f04a8 100644 --- a/static/data/abs/hpo_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/hpo_CC3(Full)_aug-cc-pCVQZ.dat index 5548919b..9202b975 100644 --- a/static/data/abs/hpo_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/hpo_CC3(Full)_aug-cc-pCVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(Full),aug-cc-pCVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hpo_CC3(Full)_aug-cc-pVQZ.dat index ad569d8a..9c6f43aa 100644 --- a/static/data/abs/hpo_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/hpo_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(Full),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/hpo_CC3(SC)_aug-cc-pVQZ.dat index 3c74bb7b..c3d888ec 100644 --- a/static/data/abs/hpo_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hpo_CC3(SC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(SC),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_CC3_6-31+G(d).dat b/static/data/abs/hpo_CC3_6-31+G(d).dat index 2c446b4a..4b75fa8b 100644 --- a/static/data/abs/hpo_CC3_6-31+G(d).dat +++ b/static/data/abs/hpo_CC3_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_CC3_aug-cc-pVDZ.dat b/static/data/abs/hpo_CC3_aug-cc-pVDZ.dat index ab270133..0aefef59 100644 --- a/static/data/abs/hpo_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/hpo_CC3_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_CC3_aug-cc-pVTZ.dat b/static/data/abs/hpo_CC3_aug-cc-pVTZ.dat index df7f2d49..1ff11f83 100644 --- a/static/data/abs/hpo_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hpo_CCSDR(3)_aug-cc-pVTZ.dat index 177bab6a..a3938db8 100644 --- a/static/data/abs/hpo_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hpo_CCSDT-3_aug-cc-pVTZ.dat index cbfbee56..6a4b6eda 100644 --- a/static/data/abs/hpo_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT-3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_CCSDTQP_6-31+G(d).dat b/static/data/abs/hpo_CCSDTQP_6-31+G(d).dat index dde50c5d..4e16da1e 100644 --- a/static/data/abs/hpo_CCSDTQP_6-31+G(d).dat +++ b/static/data/abs/hpo_CCSDTQP_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQP,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_CCSDTQ_6-31+G(d).dat b/static/data/abs/hpo_CCSDTQ_6-31+G(d).dat index 6d413f36..75d57365 100644 --- a/static/data/abs/hpo_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/hpo_CCSDTQ_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hpo_CCSDTQ_aug-cc-pVDZ.dat index 16d6c9ac..89ea0e3b 100644 --- a/static/data/abs/hpo_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/hpo_CCSDTQ_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_CCSDT_6-31+G(d).dat b/static/data/abs/hpo_CCSDT_6-31+G(d).dat index 7641ec09..ec360ace 100644 --- a/static/data/abs/hpo_CCSDT_6-31+G(d).dat +++ b/static/data/abs/hpo_CCSDT_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hpo_CCSDT_aug-cc-pVDZ.dat index 63637c62..ca22101d 100644 --- a/static/data/abs/hpo_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/hpo_CCSDT_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/hpo_CCSDT_aug-cc-pVTZ.dat index 23a72584..def892fd 100644 --- a/static/data/abs/hpo_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_CCSDT_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hpo_CCSD_aug-cc-pVTZ.dat index 6187f985..192a3e2e 100644 --- a/static/data/abs/hpo_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hpo_CIS(D)_aug-cc-pVTZ.dat index d08f290c..a07c7cff 100644 --- a/static/data/abs/hpo_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/hpo_EOM-MP2_aug-cc-pVTZ.dat index 5962458a..70b24677 100644 --- a/static/data/abs/hpo_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_EOM-MP2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : EOM-MP2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_FCI_aug-cc-pVDZ.dat b/static/data/abs/hpo_FCI_aug-cc-pVDZ.dat index a11128db..b4221095 100644 --- a/static/data/abs/hpo_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/hpo_FCI_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : FCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_FCI_aug-cc-pVTZ.dat b/static/data/abs/hpo_FCI_aug-cc-pVTZ.dat index af0730e4..8b65d84a 100644 --- a/static/data/abs/hpo_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_FCI_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : FCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hpo_SCS-CC2 [TM]_aug-cc-pVTZ.dat index e011a21a..2d89008f 100644 --- a/static/data/abs/hpo_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SCS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/hpo_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index febd7ff4..cdd40ba2 100644 --- a/static/data/abs/hpo_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [QM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/hpo_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 08cb9f89..57ad0c69 100644 --- a/static/data/abs/hpo_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hpo_SOS-CC2 [TM]_aug-cc-pVTZ.dat index 5906c0bc..645968ea 100644 --- a/static/data/abs/hpo_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hpo_STEOM-CCSD_aug-cc-pVTZ.dat index 507d7774..fa990464 100644 --- a/static/data/abs/hpo_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : STEOM-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hpo_TBE(FC)_aug-cc-pVTZ.dat index 6382a66e..82c39dd7 100644 --- a/static/data/abs/hpo_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hpo_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hpo_TBE_CBS.dat b/static/data/abs/hpo_TBE_CBS.dat index 0c0bae12..885d38fc 100644 --- a/static/data/abs/hpo_TBE_CBS.dat +++ b/static/data/abs/hpo_TBE_CBS.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hps_ADC(2)_aug-cc-pVTZ.dat index 4e042e13..aa71b303 100644 --- a/static/data/abs/hps_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hps_ADC(2.5)_aug-cc-pVTZ.dat index ed217ef5..2c17af45 100644 --- a/static/data/abs/hps_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_ADC(2.5)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2.5),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hps_ADC(3)_aug-cc-pVTZ.dat index 244b0128..88172c22 100644 --- a/static/data/abs/hps_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_ADC(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_CC2_aug-cc-pVTZ.dat b/static/data/abs/hps_CC2_aug-cc-pVTZ.dat index 25626259..c94102d4 100644 --- a/static/data/abs/hps_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_CC3(FC)_6-31+G(d).dat b/static/data/abs/hps_CC3(FC)_6-31+G(d).dat index 026dda53..53df52ef 100644 --- a/static/data/abs/hps_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/hps_CC3(FC)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/hps_CC3(FC)_aug-cc-pV5Z.dat index 6c5b2cb8..423e7cc8 100644 --- a/static/data/abs/hps_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/hps_CC3(FC)_aug-cc-pV5Z.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pV5Z -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hps_CC3(FC)_aug-cc-pVDZ.dat index e6655cbb..6578d8a9 100644 --- a/static/data/abs/hps_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/hps_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hps_CC3(FC)_aug-cc-pVQZ.dat index 6c3022f4..5b3b993b 100644 --- a/static/data/abs/hps_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hps_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hps_CC3(FC)_aug-cc-pVTZ.dat index 26060d35..39da36e6 100644 --- a/static/data/abs/hps_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/hps_CC3(Full)_aug-cc-pCVQZ.dat index 08b8d349..d0b0933f 100644 --- a/static/data/abs/hps_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/hps_CC3(Full)_aug-cc-pCVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(Full),aug-cc-pCVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hps_CC3(Full)_aug-cc-pVQZ.dat index 905f5354..e414ebd9 100644 --- a/static/data/abs/hps_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/hps_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(Full),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/hps_CC3(SC)_aug-cc-pVQZ.dat index b3d330e2..1eb8fd9b 100644 --- a/static/data/abs/hps_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hps_CC3(SC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(SC),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_CC3_6-31+G(d).dat b/static/data/abs/hps_CC3_6-31+G(d).dat index afdaa0e3..9e9c0336 100644 --- a/static/data/abs/hps_CC3_6-31+G(d).dat +++ b/static/data/abs/hps_CC3_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_CC3_aug-cc-pVDZ.dat b/static/data/abs/hps_CC3_aug-cc-pVDZ.dat index 12dae1c1..68aaa71e 100644 --- a/static/data/abs/hps_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/hps_CC3_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_CC3_aug-cc-pVTZ.dat b/static/data/abs/hps_CC3_aug-cc-pVTZ.dat index 76560310..a1b6b2cb 100644 --- a/static/data/abs/hps_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hps_CCSDR(3)_aug-cc-pVTZ.dat index 1388901a..3357253d 100644 --- a/static/data/abs/hps_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hps_CCSDT-3_aug-cc-pVTZ.dat index d4c18a42..63c45382 100644 --- a/static/data/abs/hps_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT-3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_CCSDTQP_6-31+G(d).dat b/static/data/abs/hps_CCSDTQP_6-31+G(d).dat index 0c7efa57..219911e0 100644 --- a/static/data/abs/hps_CCSDTQP_6-31+G(d).dat +++ b/static/data/abs/hps_CCSDTQP_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQP,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_CCSDTQ_6-31+G(d).dat b/static/data/abs/hps_CCSDTQ_6-31+G(d).dat index 759e2690..503eb6c3 100644 --- a/static/data/abs/hps_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/hps_CCSDTQ_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hps_CCSDTQ_aug-cc-pVDZ.dat index 9c2592b0..3cb68ca8 100644 --- a/static/data/abs/hps_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/hps_CCSDTQ_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_CCSDT_6-31+G(d).dat b/static/data/abs/hps_CCSDT_6-31+G(d).dat index 99a51b01..7cb3d1aa 100644 --- a/static/data/abs/hps_CCSDT_6-31+G(d).dat +++ b/static/data/abs/hps_CCSDT_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hps_CCSDT_aug-cc-pVDZ.dat index 1c28d664..9cf849f6 100644 --- a/static/data/abs/hps_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/hps_CCSDT_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/hps_CCSDT_aug-cc-pVTZ.dat index ff0153fd..31a4510b 100644 --- a/static/data/abs/hps_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_CCSDT_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hps_CCSD_aug-cc-pVTZ.dat index d386b5cb..55cea1a3 100644 --- a/static/data/abs/hps_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hps_CIS(D)_aug-cc-pVTZ.dat index f2bc1544..78a9d4ca 100644 --- a/static/data/abs/hps_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/hps_EOM-MP2_aug-cc-pVTZ.dat index edec2c2b..d4872a30 100644 --- a/static/data/abs/hps_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_EOM-MP2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : EOM-MP2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_FCI_aug-cc-pVDZ.dat b/static/data/abs/hps_FCI_aug-cc-pVDZ.dat index d6f5f375..34952f01 100644 --- a/static/data/abs/hps_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/hps_FCI_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : FCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_FCI_aug-cc-pVTZ.dat b/static/data/abs/hps_FCI_aug-cc-pVTZ.dat index 75dacb64..5a4b49bc 100644 --- a/static/data/abs/hps_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_FCI_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : FCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hps_SCS-CC2 [TM]_aug-cc-pVTZ.dat index 51d07dda..b9aff742 100644 --- a/static/data/abs/hps_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SCS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/hps_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 9fac6413..213c34b8 100644 --- a/static/data/abs/hps_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [QM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/hps_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index bb1d5ce6..c853e7d8 100644 --- a/static/data/abs/hps_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hps_SOS-CC2 [TM]_aug-cc-pVTZ.dat index 94c1348d..ddb9850a 100644 --- a/static/data/abs/hps_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hps_STEOM-CCSD_aug-cc-pVTZ.dat index 92fafe70..912e6b65 100644 --- a/static/data/abs/hps_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : STEOM-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hps_TBE(FC)_aug-cc-pVTZ.dat index 2dff002c..b3092e8e 100644 --- a/static/data/abs/hps_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hps_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hps_TBE_CBS.dat b/static/data/abs/hps_TBE_CBS.dat index cc2a50a3..a14d6a93 100644 --- a/static/data/abs/hps_TBE_CBS.dat +++ b/static/data/abs/hps_TBE_CBS.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hsif_ADC(2)_aug-cc-pVTZ.dat index abead56a..aef4a219 100644 --- a/static/data/abs/hsif_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hsif_ADC(2.5)_aug-cc-pVTZ.dat index 77de4b6c..173cbde8 100644 --- a/static/data/abs/hsif_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_ADC(2.5)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2.5),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hsif_ADC(3)_aug-cc-pVTZ.dat index bfcb0ed4..ecd30bb2 100644 --- a/static/data/abs/hsif_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_ADC(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_CC2_aug-cc-pVTZ.dat b/static/data/abs/hsif_CC2_aug-cc-pVTZ.dat index 65bf1807..5570a6e2 100644 --- a/static/data/abs/hsif_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_CC3(FC)_6-31+G(d).dat b/static/data/abs/hsif_CC3(FC)_6-31+G(d).dat index 5337793a..7cc8e10d 100644 --- a/static/data/abs/hsif_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/hsif_CC3(FC)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/hsif_CC3(FC)_aug-cc-pV5Z.dat index 40d92cd1..2bafdb70 100644 --- a/static/data/abs/hsif_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/hsif_CC3(FC)_aug-cc-pV5Z.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pV5Z -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hsif_CC3(FC)_aug-cc-pVDZ.dat index c5e1cbdf..b20336dd 100644 --- a/static/data/abs/hsif_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/hsif_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hsif_CC3(FC)_aug-cc-pVQZ.dat index 2493fafa..8a7048a8 100644 --- a/static/data/abs/hsif_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hsif_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hsif_CC3(FC)_aug-cc-pVTZ.dat index e74f26f5..f76e5452 100644 --- a/static/data/abs/hsif_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/hsif_CC3(Full)_aug-cc-pCVQZ.dat index 1963350c..6afedff0 100644 --- a/static/data/abs/hsif_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/hsif_CC3(Full)_aug-cc-pCVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(Full),aug-cc-pCVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/hsif_CC3(Full)_aug-cc-pVQZ.dat index c26e012f..c6a36705 100644 --- a/static/data/abs/hsif_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/hsif_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(Full),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/hsif_CC3(SC)_aug-cc-pVQZ.dat index f4c9fcd4..77bc83cb 100644 --- a/static/data/abs/hsif_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/hsif_CC3(SC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(SC),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_CC3_6-31+G(d).dat b/static/data/abs/hsif_CC3_6-31+G(d).dat index 05a499ca..d0074f89 100644 --- a/static/data/abs/hsif_CC3_6-31+G(d).dat +++ b/static/data/abs/hsif_CC3_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_CC3_aug-cc-pVDZ.dat b/static/data/abs/hsif_CC3_aug-cc-pVDZ.dat index 86ef3364..875a5ec0 100644 --- a/static/data/abs/hsif_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/hsif_CC3_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_CC3_aug-cc-pVTZ.dat b/static/data/abs/hsif_CC3_aug-cc-pVTZ.dat index ee80cff9..996c1541 100644 --- a/static/data/abs/hsif_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hsif_CCSDR(3)_aug-cc-pVTZ.dat index 92926920..92831ab4 100644 --- a/static/data/abs/hsif_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hsif_CCSDT-3_aug-cc-pVTZ.dat index a01ae38a..11f59274 100644 --- a/static/data/abs/hsif_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT-3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_CCSDTQP_6-31+G(d).dat b/static/data/abs/hsif_CCSDTQP_6-31+G(d).dat index 8163b6b8..cf3a055e 100644 --- a/static/data/abs/hsif_CCSDTQP_6-31+G(d).dat +++ b/static/data/abs/hsif_CCSDTQP_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQP,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_CCSDTQ_6-31+G(d).dat b/static/data/abs/hsif_CCSDTQ_6-31+G(d).dat index 311a18b3..fb9ac2a8 100644 --- a/static/data/abs/hsif_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/hsif_CCSDTQ_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hsif_CCSDTQ_aug-cc-pVDZ.dat index 77ea2dd7..2bab2c9f 100644 --- a/static/data/abs/hsif_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/hsif_CCSDTQ_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_CCSDT_6-31+G(d).dat b/static/data/abs/hsif_CCSDT_6-31+G(d).dat index b425d6c4..00521e1c 100644 --- a/static/data/abs/hsif_CCSDT_6-31+G(d).dat +++ b/static/data/abs/hsif_CCSDT_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hsif_CCSDT_aug-cc-pVDZ.dat index ab6fc8f8..ed63d590 100644 --- a/static/data/abs/hsif_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/hsif_CCSDT_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/hsif_CCSDT_aug-cc-pVTZ.dat index 4314a56d..edaaec9e 100644 --- a/static/data/abs/hsif_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CCSDT_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hsif_CCSD_aug-cc-pVTZ.dat index 9b7df9b1..ff3708dd 100644 --- a/static/data/abs/hsif_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hsif_CIS(D)_aug-cc-pVTZ.dat index fbef04e0..a896436e 100644 --- a/static/data/abs/hsif_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/hsif_EOM-MP2_aug-cc-pVTZ.dat index b6541b73..7116c3ee 100644 --- a/static/data/abs/hsif_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_EOM-MP2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : EOM-MP2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_FCI_aug-cc-pVDZ.dat b/static/data/abs/hsif_FCI_aug-cc-pVDZ.dat index 5582ca42..5bf52221 100644 --- a/static/data/abs/hsif_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/hsif_FCI_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : FCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_FCI_aug-cc-pVTZ.dat b/static/data/abs/hsif_FCI_aug-cc-pVTZ.dat index 56a1b58a..f34b0c4b 100644 --- a/static/data/abs/hsif_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_FCI_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : FCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hsif_SCS-CC2 [TM]_aug-cc-pVTZ.dat index 4d15abf7..519f3fcf 100644 --- a/static/data/abs/hsif_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SCS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/hsif_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index aecd743c..8c7f882c 100644 --- a/static/data/abs/hsif_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [QM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/hsif_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index c64c332e..47baa68a 100644 --- a/static/data/abs/hsif_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/hsif_SOS-CC2 [TM]_aug-cc-pVTZ.dat index 5b353600..462f444f 100644 --- a/static/data/abs/hsif_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hsif_STEOM-CCSD_aug-cc-pVTZ.dat index 373921b3..c264a622 100644 --- a/static/data/abs/hsif_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : STEOM-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hsif_TBE(FC)_aug-cc-pVTZ.dat index 7f98d0bf..207e1bb6 100644 --- a/static/data/abs/hsif_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hsif_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hsif_TBE_CBS.dat b/static/data/abs/hsif_TBE_CBS.dat index c0f636c4..0b223c24 100644 --- a/static/data/abs/hsif_TBE_CBS.dat +++ b/static/data/abs/hsif_TBE_CBS.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nco_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/nco_RO-CC3_aug-cc-pVTZ.dat index 9b4cdc78..bf528847 100644 --- a/static/data/abs/nco_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/nco_RO-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nco_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nco_RO-CCSD_aug-cc-pVTZ.dat index 5a3eb66b..1c2e80a9 100644 --- a/static/data/abs/nco_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nco_RO-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nco_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/nco_TBE(FC)_aug-cc-pVTZ.dat index aa3c2578..f61ca522 100644 --- a/static/data/abs/nco_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/nco_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nco_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/nco_U-CC3_aug-cc-pVTZ.dat index f00d4870..730ba0b2 100644 --- a/static/data/abs/nco_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/nco_U-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nco_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nco_U-CCSD_aug-cc-pVTZ.dat index 2c9f4f75..4a745bfd 100644 --- a/static/data/abs/nco_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nco_U-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nh2_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/nh2_RO-CC3_aug-cc-pVTZ.dat index 04b2d0bf..6641fa1f 100644 --- a/static/data/abs/nh2_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/nh2_RO-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nh2_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nh2_RO-CCSD_aug-cc-pVTZ.dat index 86ec6644..2b1d8355 100644 --- a/static/data/abs/nh2_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nh2_RO-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nh2_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/nh2_TBE(FC)_aug-cc-pVTZ.dat index 45e30512..2dcfe37e 100644 --- a/static/data/abs/nh2_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/nh2_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nh2_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/nh2_U-CC3_aug-cc-pVTZ.dat index 0a67d446..7a194144 100644 --- a/static/data/abs/nh2_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/nh2_U-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nh2_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nh2_U-CCSD_aug-cc-pVTZ.dat index 7d567de6..d9faa4c6 100644 --- a/static/data/abs/nh2_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nh2_U-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitromethyl_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/nitromethyl_RO-CC3_aug-cc-pVTZ.dat index b491f2e3..96f8badc 100644 --- a/static/data/abs/nitromethyl_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitromethyl_RO-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitromethyl_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitromethyl_RO-CCSD_aug-cc-pVTZ.dat index e19bf038..824cbaba 100644 --- a/static/data/abs/nitromethyl_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nitromethyl_RO-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitromethyl_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/nitromethyl_TBE(FC)_aug-cc-pVTZ.dat index bdb17061..6abd31ae 100644 --- a/static/data/abs/nitromethyl_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitromethyl_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitromethyl_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/nitromethyl_U-CC3_aug-cc-pVTZ.dat index d407fe3d..f118d9f7 100644 --- a/static/data/abs/nitromethyl_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitromethyl_U-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitromethyl_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitromethyl_U-CCSD_aug-cc-pVTZ.dat index 8dc05ad3..7cd9b8f7 100644 --- a/static/data/abs/nitromethyl_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nitromethyl_U-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/no_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/no_RO-CC3_aug-cc-pVTZ.dat index 487ee94d..3d76b29c 100644 --- a/static/data/abs/no_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/no_RO-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/no_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/no_RO-CCSD_aug-cc-pVTZ.dat index 00143f6e..f1678137 100644 --- a/static/data/abs/no_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/no_RO-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/no_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/no_TBE(FC)_aug-cc-pVTZ.dat index 206fd59e..97150d90 100644 --- a/static/data/abs/no_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/no_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/no_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/no_U-CC3_aug-cc-pVTZ.dat index 4460d5b7..791b19b6 100644 --- a/static/data/abs/no_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/no_U-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/no_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/no_U-CCSD_aug-cc-pVTZ.dat index 666e50d8..9e5244ee 100644 --- a/static/data/abs/no_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/no_U-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/oh_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/oh_RO-CC3_aug-cc-pVTZ.dat index ad8cbec7..5858bb4f 100644 --- a/static/data/abs/oh_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/oh_RO-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/oh_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/oh_RO-CCSD_aug-cc-pVTZ.dat index 321a1690..6017b60a 100644 --- a/static/data/abs/oh_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/oh_RO-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/oh_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/oh_TBE(FC)_aug-cc-pVTZ.dat index d1f12452..580491bc 100644 --- a/static/data/abs/oh_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/oh_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/oh_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/oh_U-CC3_aug-cc-pVTZ.dat index 686b81d0..68119fc7 100644 --- a/static/data/abs/oh_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/oh_U-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/oh_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/oh_U-CCSD_aug-cc-pVTZ.dat index 1c8178f1..4f2c97a6 100644 --- a/static/data/abs/oh_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/oh_U-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ph2_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/ph2_RO-CC3_aug-cc-pVTZ.dat index 5fe1473c..1480893e 100644 --- a/static/data/abs/ph2_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ph2_RO-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ph2_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ph2_RO-CCSD_aug-cc-pVTZ.dat index bf051af9..9c975c1d 100644 --- a/static/data/abs/ph2_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ph2_RO-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ph2_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/ph2_TBE(FC)_aug-cc-pVTZ.dat index 5d365a32..1adeb76b 100644 --- a/static/data/abs/ph2_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/ph2_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ph2_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/ph2_U-CC3_aug-cc-pVTZ.dat index 670bd054..be4c831b 100644 --- a/static/data/abs/ph2_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/ph2_U-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/ph2_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ph2_U-CCSD_aug-cc-pVTZ.dat index cda2a1da..5cc8f465 100644 --- a/static/data/abs/ph2_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/ph2_U-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/sicl2_ADC(2)_aug-cc-pVTZ.dat index 640fcc5d..df8139b9 100644 --- a/static/data/abs/sicl2_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/sicl2_ADC(2.5)_aug-cc-pVTZ.dat index ea313d1a..33d82f0b 100644 --- a/static/data/abs/sicl2_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_ADC(2.5)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2.5),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/sicl2_ADC(3)_aug-cc-pVTZ.dat index df2bd3e8..055d41a1 100644 --- a/static/data/abs/sicl2_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_ADC(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_CC2_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CC2_aug-cc-pVTZ.dat index 4360282b..e3db50e9 100644 --- a/static/data/abs/sicl2_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_CC3(FC)_6-31+G(d).dat b/static/data/abs/sicl2_CC3(FC)_6-31+G(d).dat index 75b9660c..13a1834d 100644 --- a/static/data/abs/sicl2_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/sicl2_CC3(FC)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/sicl2_CC3(FC)_aug-cc-pV5Z.dat index 9592e74b..3887048e 100644 --- a/static/data/abs/sicl2_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/sicl2_CC3(FC)_aug-cc-pV5Z.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pV5Z -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/sicl2_CC3(FC)_aug-cc-pVDZ.dat index eef4d1e2..2096eb56 100644 --- a/static/data/abs/sicl2_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/sicl2_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/sicl2_CC3(FC)_aug-cc-pVQZ.dat index 6fe8ab6f..2fe32db2 100644 --- a/static/data/abs/sicl2_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/sicl2_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CC3(FC)_aug-cc-pVTZ.dat index 2f586bf4..1cce7897 100644 --- a/static/data/abs/sicl2_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/sicl2_CC3(Full)_aug-cc-pCVQZ.dat index 41f1146c..ef1fc977 100644 --- a/static/data/abs/sicl2_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/sicl2_CC3(Full)_aug-cc-pCVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(Full),aug-cc-pCVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/sicl2_CC3(Full)_aug-cc-pVQZ.dat index a9b2f026..6613ecd2 100644 --- a/static/data/abs/sicl2_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/sicl2_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(Full),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/sicl2_CC3(SC)_aug-cc-pVQZ.dat index ac78a709..bad359ab 100644 --- a/static/data/abs/sicl2_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/sicl2_CC3(SC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(SC),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_CC3_6-31+G(d).dat b/static/data/abs/sicl2_CC3_6-31+G(d).dat index 51652d98..92ea978e 100644 --- a/static/data/abs/sicl2_CC3_6-31+G(d).dat +++ b/static/data/abs/sicl2_CC3_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_CC3_aug-cc-pVDZ.dat b/static/data/abs/sicl2_CC3_aug-cc-pVDZ.dat index 847842de..ef720552 100644 --- a/static/data/abs/sicl2_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/sicl2_CC3_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_CC3_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CC3_aug-cc-pVTZ.dat index faa477c1..5297fb3c 100644 --- a/static/data/abs/sicl2_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CCSDR(3)_aug-cc-pVTZ.dat index e8fbce40..043f8776 100644 --- a/static/data/abs/sicl2_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CCSDT-3_aug-cc-pVTZ.dat index 89cee543..bea1a28d 100644 --- a/static/data/abs/sicl2_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT-3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_CCSDTQ_6-31+G(d).dat b/static/data/abs/sicl2_CCSDTQ_6-31+G(d).dat index 927dcdfb..2a0b08b2 100644 --- a/static/data/abs/sicl2_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/sicl2_CCSDTQ_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_CCSDT_6-31+G(d).dat b/static/data/abs/sicl2_CCSDT_6-31+G(d).dat index 1db8ab23..8529c8a6 100644 --- a/static/data/abs/sicl2_CCSDT_6-31+G(d).dat +++ b/static/data/abs/sicl2_CCSDT_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/sicl2_CCSDT_aug-cc-pVDZ.dat index fd137375..0bdc3278 100644 --- a/static/data/abs/sicl2_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/sicl2_CCSDT_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CCSDT_aug-cc-pVTZ.dat index 285b866c..953d563f 100644 --- a/static/data/abs/sicl2_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_CCSDT_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_CCSD_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CCSD_aug-cc-pVTZ.dat index ea9a432d..f78e1745 100644 --- a/static/data/abs/sicl2_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/sicl2_CIS(D)_aug-cc-pVTZ.dat index 26be6d45..58ebed22 100644 --- a/static/data/abs/sicl2_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/sicl2_EOM-MP2_aug-cc-pVTZ.dat index f7d35c3a..b21e191a 100644 --- a/static/data/abs/sicl2_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_EOM-MP2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : EOM-MP2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_FCI_aug-cc-pVDZ.dat b/static/data/abs/sicl2_FCI_aug-cc-pVDZ.dat index f69ea77c..84d2ec0e 100644 --- a/static/data/abs/sicl2_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/sicl2_FCI_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : FCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_FCI_aug-cc-pVTZ.dat b/static/data/abs/sicl2_FCI_aug-cc-pVTZ.dat index 0f2daa6e..7dd1d3d2 100644 --- a/static/data/abs/sicl2_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_FCI_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : FCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/sicl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat index a9d8fa16..bb97f2bd 100644 --- a/static/data/abs/sicl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SCS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/sicl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index 949acb1b..84f80d39 100644 --- a/static/data/abs/sicl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [QM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/sicl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 0fdeed94..27b490bf 100644 --- a/static/data/abs/sicl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/sicl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat index 8190cf1c..b2ea1024 100644 --- a/static/data/abs/sicl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/sicl2_STEOM-CCSD_aug-cc-pVTZ.dat index 08b223fa..0b903d09 100644 --- a/static/data/abs/sicl2_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : STEOM-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/sicl2_TBE(FC)_aug-cc-pVTZ.dat index 8a1d9e7a..094a8c13 100644 --- a/static/data/abs/sicl2_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/sicl2_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/sicl2_TBE_CBS.dat b/static/data/abs/sicl2_TBE_CBS.dat index bf32620f..1ad33a17 100644 --- a/static/data/abs/sicl2_TBE_CBS.dat +++ b/static/data/abs/sicl2_TBE_CBS.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/silylidene_ADC(2)_aug-cc-pVTZ.dat index 73d3f613..29cece7c 100644 --- a/static/data/abs/silylidene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/silylidene_ADC(2.5)_aug-cc-pVTZ.dat index d372395d..e49064ad 100644 --- a/static/data/abs/silylidene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_ADC(2.5)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2.5),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/silylidene_ADC(3)_aug-cc-pVTZ.dat index 3dba5299..547f454b 100644 --- a/static/data/abs/silylidene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_ADC(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_CC2_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CC2_aug-cc-pVTZ.dat index 3f6759a5..956c52aa 100644 --- a/static/data/abs/silylidene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_CC3(FC)_6-31+G(d).dat b/static/data/abs/silylidene_CC3(FC)_6-31+G(d).dat index d581050f..6e44cb0e 100644 --- a/static/data/abs/silylidene_CC3(FC)_6-31+G(d).dat +++ b/static/data/abs/silylidene_CC3(FC)_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/silylidene_CC3(FC)_aug-cc-pV5Z.dat index 4402e52b..15ee5211 100644 --- a/static/data/abs/silylidene_CC3(FC)_aug-cc-pV5Z.dat +++ b/static/data/abs/silylidene_CC3(FC)_aug-cc-pV5Z.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pV5Z -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/silylidene_CC3(FC)_aug-cc-pVDZ.dat index 89f3e55d..8ada25a8 100644 --- a/static/data/abs/silylidene_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/silylidene_CC3(FC)_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/silylidene_CC3(FC)_aug-cc-pVQZ.dat index 7dd4098f..8bbf324f 100644 --- a/static/data/abs/silylidene_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/silylidene_CC3(FC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CC3(FC)_aug-cc-pVTZ.dat index 05e975fc..510bc222 100644 --- a/static/data/abs/silylidene_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_CC3(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_CC3(Full)_aug-cc-pCVQZ.dat b/static/data/abs/silylidene_CC3(Full)_aug-cc-pCVQZ.dat index d290c033..5a292899 100644 --- a/static/data/abs/silylidene_CC3(Full)_aug-cc-pCVQZ.dat +++ b/static/data/abs/silylidene_CC3(Full)_aug-cc-pCVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(Full),aug-cc-pCVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/silylidene_CC3(Full)_aug-cc-pVQZ.dat index afe2c539..5474d049 100644 --- a/static/data/abs/silylidene_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/silylidene_CC3(Full)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(Full),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_CC3(SC)_aug-cc-pVQZ.dat b/static/data/abs/silylidene_CC3(SC)_aug-cc-pVQZ.dat index f65911e6..4dcf6e13 100644 --- a/static/data/abs/silylidene_CC3(SC)_aug-cc-pVQZ.dat +++ b/static/data/abs/silylidene_CC3(SC)_aug-cc-pVQZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3(SC),aug-cc-pVQZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_CC3_6-31+G(d).dat b/static/data/abs/silylidene_CC3_6-31+G(d).dat index 581e9131..305bfcb6 100644 --- a/static/data/abs/silylidene_CC3_6-31+G(d).dat +++ b/static/data/abs/silylidene_CC3_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_CC3_aug-cc-pVDZ.dat b/static/data/abs/silylidene_CC3_aug-cc-pVDZ.dat index 82651363..4780b33d 100644 --- a/static/data/abs/silylidene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/silylidene_CC3_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_CC3_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CC3_aug-cc-pVTZ.dat index 7813a5d0..f0d7760b 100644 --- a/static/data/abs/silylidene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CCSDR(3)_aug-cc-pVTZ.dat index 9e78db8f..10c0d19f 100644 --- a/static/data/abs/silylidene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CCSDT-3_aug-cc-pVTZ.dat index 4f442bce..af5129e1 100644 --- a/static/data/abs/silylidene_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_CCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT-3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_CCSDTQP_6-31+G(d).dat b/static/data/abs/silylidene_CCSDTQP_6-31+G(d).dat index e17637e2..11ff2c2d 100644 --- a/static/data/abs/silylidene_CCSDTQP_6-31+G(d).dat +++ b/static/data/abs/silylidene_CCSDTQP_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQP,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_CCSDTQ_6-31+G(d).dat b/static/data/abs/silylidene_CCSDTQ_6-31+G(d).dat index 2f5bdb0f..c0ad51c4 100644 --- a/static/data/abs/silylidene_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/silylidene_CCSDTQ_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/silylidene_CCSDTQ_aug-cc-pVDZ.dat index a3ca1287..4b5db6c1 100644 --- a/static/data/abs/silylidene_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/silylidene_CCSDTQ_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CCSDTQ_aug-cc-pVTZ.dat index 8b37fc54..b69cd209 100644 --- a/static/data/abs/silylidene_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_CCSDTQ_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDTQ,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_CCSDT_6-31+G(d).dat b/static/data/abs/silylidene_CCSDT_6-31+G(d).dat index c127a2f5..fd63f4e6 100644 --- a/static/data/abs/silylidene_CCSDT_6-31+G(d).dat +++ b/static/data/abs/silylidene_CCSDT_6-31+G(d).dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,6-31+G(d) -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/silylidene_CCSDT_aug-cc-pVDZ.dat index 2f5afce7..add784ff 100644 --- a/static/data/abs/silylidene_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/silylidene_CCSDT_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CCSDT_aug-cc-pVTZ.dat index 9d57a209..521d64ba 100644 --- a/static/data/abs/silylidene_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_CCSDT_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDT,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CCSD_aug-cc-pVTZ.dat index 23e9ee81..ae6ea0dd 100644 --- a/static/data/abs/silylidene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/silylidene_CIS(D)_aug-cc-pVTZ.dat index 1f06eac7..9b15b4b9 100644 --- a/static/data/abs/silylidene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_EOM-MP2_aug-cc-pVTZ.dat b/static/data/abs/silylidene_EOM-MP2_aug-cc-pVTZ.dat index 3ca0fc1f..420f14d9 100644 --- a/static/data/abs/silylidene_EOM-MP2_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_EOM-MP2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : EOM-MP2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_FCI_aug-cc-pVDZ.dat b/static/data/abs/silylidene_FCI_aug-cc-pVDZ.dat index 1264064b..92373314 100644 --- a/static/data/abs/silylidene_FCI_aug-cc-pVDZ.dat +++ b/static/data/abs/silylidene_FCI_aug-cc-pVDZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : FCI,aug-cc-pVDZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_FCI_aug-cc-pVTZ.dat b/static/data/abs/silylidene_FCI_aug-cc-pVTZ.dat index 06d381c5..cd3a26a2 100644 --- a/static/data/abs/silylidene_FCI_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_FCI_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : FCI,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_SCS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/silylidene_SCS-CC2 [TM]_aug-cc-pVTZ.dat index ebd56592..294dab3f 100644 --- a/static/data/abs/silylidene_SCS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_SCS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SCS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat b/static/data/abs/silylidene_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat index d7d013e1..27b37a5b 100644 --- a/static/data/abs/silylidene_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_SOS-ADC(2) [QM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [QM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/silylidene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index d820dc7c..66e0486a 100644 --- a/static/data/abs/silylidene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_SOS-CC2 [TM]_aug-cc-pVTZ.dat b/static/data/abs/silylidene_SOS-CC2 [TM]_aug-cc-pVTZ.dat index 0b686f27..3ddca4a2 100644 --- a/static/data/abs/silylidene_SOS-CC2 [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_SOS-CC2 [TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-CC2 [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/silylidene_STEOM-CCSD_aug-cc-pVTZ.dat index 9f3962ee..d24a0e02 100644 --- a/static/data/abs/silylidene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : STEOM-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/silylidene_TBE(FC)_aug-cc-pVTZ.dat index a05d416c..51b0b82f 100644 --- a/static/data/abs/silylidene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/silylidene_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/silylidene_TBE_CBS.dat b/static/data/abs/silylidene_TBE_CBS.dat index 46220c9b..92dd4d67 100644 --- a/static/data/abs/silylidene_TBE_CBS.dat +++ b/static/data/abs/silylidene_TBE_CBS.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE,CBS -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/vinyl_RO-CC3_aug-cc-pVTZ.dat b/static/data/abs/vinyl_RO-CC3_aug-cc-pVTZ.dat index 4304c945..80c8b6cf 100644 --- a/static/data/abs/vinyl_RO-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/vinyl_RO-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/vinyl_RO-CCSD_aug-cc-pVTZ.dat b/static/data/abs/vinyl_RO-CCSD_aug-cc-pVTZ.dat index ff526947..6cc036b7 100644 --- a/static/data/abs/vinyl_RO-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/vinyl_RO-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : RO-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/vinyl_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/vinyl_TBE(FC)_aug-cc-pVTZ.dat index 01107499..55fba960 100644 --- a/static/data/abs/vinyl_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/vinyl_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/vinyl_U-CC3_aug-cc-pVTZ.dat b/static/data/abs/vinyl_U-CC3_aug-cc-pVTZ.dat index 07ae7450..28de8ef8 100644 --- a/static/data/abs/vinyl_U-CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/vinyl_U-CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/vinyl_U-CCSD_aug-cc-pVTZ.dat b/static/data/abs/vinyl_U-CCSD_aug-cc-pVTZ.dat index ab1a43e8..74c519ea 100644 --- a/static/data/abs/vinyl_U-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/vinyl_U-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : U-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.0c00227,true # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe From 9a71e723d8c7cdce04a9e571c150c1e75fa59b16 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Mon, 31 Aug 2020 17:22:15 +0200 Subject: [PATCH 8/8] Add geometries for QUEST#4 --- .../data/structures/10/1021/acs/jctc/0c00227/BeF.xyz | 4 ++++ .../data/structures/10/1021/acs/jctc/0c00227/allyl.xyz | 10 ++++++++++ .../data/structures/10/1021/acs/jctc/0c00227/beh.xyz | 4 ++++ .../data/structures/10/1021/acs/jctc/0c00227/bh2.xyz | 5 +++++ .../10/1021/acs/jctc/0c00227/carbonylfluoride.xyz | 6 ++++++ .../data/structures/10/1021/acs/jctc/0c00227/ccl2.xyz | 5 +++++ .../data/structures/10/1021/acs/jctc/0c00227/cclf.xyz | 5 +++++ .../data/structures/10/1021/acs/jctc/0c00227/cf2.xyz | 5 +++++ static/data/structures/10/1021/acs/jctc/0c00227/ch.xyz | 4 ++++ .../data/structures/10/1021/acs/jctc/0c00227/ch3.xyz | 6 ++++++ static/data/structures/10/1021/acs/jctc/0c00227/cn.xyz | 4 ++++ .../data/structures/10/1021/acs/jctc/0c00227/cno.xyz | 5 +++++ .../data/structures/10/1021/acs/jctc/0c00227/co+.xyz | 4 ++++ .../data/structures/10/1021/acs/jctc/0c00227/con.xyz | 5 +++++ .../10/1021/acs/jctc/0c00227/difluorodiazirine.xyz | 7 +++++++ .../data/structures/10/1021/acs/jctc/0c00227/f2bo.xyz | 6 ++++++ .../data/structures/10/1021/acs/jctc/0c00227/f2bs.xyz | 6 ++++++ .../10/1021/acs/jctc/0c00227/formylfluoride.xyz | 6 ++++++ .../data/structures/10/1021/acs/jctc/0c00227/h2bo.xyz | 6 ++++++ .../data/structures/10/1021/acs/jctc/0c00227/h2po.xyz | 6 ++++++ .../data/structures/10/1021/acs/jctc/0c00227/h2ps.xyz | 6 ++++++ .../data/structures/10/1021/acs/jctc/0c00227/hccl.xyz | 5 +++++ .../data/structures/10/1021/acs/jctc/0c00227/hcf.xyz | 5 +++++ .../data/structures/10/1021/acs/jctc/0c00227/hco.xyz | 5 +++++ .../data/structures/10/1021/acs/jctc/0c00227/hcp.xyz | 5 +++++ .../data/structures/10/1021/acs/jctc/0c00227/hoc.xyz | 5 +++++ .../data/structures/10/1021/acs/jctc/0c00227/hpo.xyz | 5 +++++ .../data/structures/10/1021/acs/jctc/0c00227/hps.xyz | 5 +++++ .../data/structures/10/1021/acs/jctc/0c00227/hsif.xyz | 5 +++++ .../data/structures/10/1021/acs/jctc/0c00227/nco.xyz | 5 +++++ .../data/structures/10/1021/acs/jctc/0c00227/nh2.xyz | 5 +++++ .../10/1021/acs/jctc/0c00227/nitromethyl.xyz | 8 ++++++++ static/data/structures/10/1021/acs/jctc/0c00227/no.xyz | 4 ++++ static/data/structures/10/1021/acs/jctc/0c00227/oh.xyz | 4 ++++ .../data/structures/10/1021/acs/jctc/0c00227/ph2.xyz | 5 +++++ .../data/structures/10/1021/acs/jctc/0c00227/sicl2.xyz | 5 +++++ .../structures/10/1021/acs/jctc/0c00227/silylidene.xyz | 6 ++++++ .../data/structures/10/1021/acs/jctc/0c00227/vinyl.xyz | 7 +++++++ 38 files changed, 204 insertions(+) create mode 100644 static/data/structures/10/1021/acs/jctc/0c00227/BeF.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/0c00227/allyl.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/0c00227/beh.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/0c00227/bh2.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/0c00227/carbonylfluoride.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/0c00227/ccl2.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/0c00227/cclf.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/0c00227/cf2.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/0c00227/ch.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/0c00227/ch3.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/0c00227/cn.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/0c00227/cno.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/0c00227/co+.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/0c00227/con.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/0c00227/difluorodiazirine.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/0c00227/f2bo.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/0c00227/f2bs.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/0c00227/formylfluoride.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/0c00227/h2bo.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/0c00227/h2po.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/0c00227/h2ps.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/0c00227/hccl.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/0c00227/hcf.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/0c00227/hco.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/0c00227/hcp.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/0c00227/hoc.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/0c00227/hpo.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/0c00227/hps.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/0c00227/hsif.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/0c00227/nco.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/0c00227/nh2.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/0c00227/nitromethyl.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/0c00227/no.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/0c00227/oh.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/0c00227/ph2.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/0c00227/sicl2.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/0c00227/silylidene.xyz create mode 100644 static/data/structures/10/1021/acs/jctc/0c00227/vinyl.xyz diff --git a/static/data/structures/10/1021/acs/jctc/0c00227/BeF.xyz b/static/data/structures/10/1021/acs/jctc/0c00227/BeF.xyz new file mode 100644 index 00000000..6243b44e --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/0c00227/BeF.xyz @@ -0,0 +1,4 @@ +2 +^2\Sigma^+,CC3,aug-cc-pVTZ +Be 0.00000000 0.00000000 -0.94160200 +F 0.00000000 0.00000000 0.41849000 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/0c00227/allyl.xyz b/static/data/structures/10/1021/acs/jctc/0c00227/allyl.xyz new file mode 100644 index 00000000..37909628 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/0c00227/allyl.xyz @@ -0,0 +1,10 @@ +8 +^2A_2,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 0.43948555 +C 0.00000000 1.22230000 -0.20491245 +C 0.00000000 -1.22230000 -0.20491245 +H 0.00000000 0.00000000 1.52163355 +H 0.00000000 2.14865500 0.34693155 +H 0.00000000 -2.14865500 0.34693155 +H 0.00000000 1.27563400 -1.28433045 +H 0.00000000 -1.27563400 -1.28433045 \ No newline at end of file diff --git a/static/data/structures/10/1021/acs/jctc/0c00227/beh.xyz b/static/data/structures/10/1021/acs/jctc/0c00227/beh.xyz new file mode 100644 index 00000000..bc5b83f9 --- /dev/null +++ b/static/data/structures/10/1021/acs/jctc/0c00227/beh.xyz @@ -0,0 +1,4 @@ +2 +^2\Sigma^+,CC3,aug-cc-pVTZ +Be 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