From e7506344c444a0e076756a09c01446540a0a6d80 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= <mveril@irsamc.ups-tlse.fr>
Date: Fri, 14 Feb 2020 11:57:02 +0100
Subject: [PATCH 01/26] Add yaml

---
 static/data/datasets.yaml | 8 ++++++++
 1 file changed, 8 insertions(+)
 create mode 100644 static/data/datasets.yaml

diff --git a/static/data/datasets.yaml b/static/data/datasets.yaml
new file mode 100644
index 00000000..ff3e6871
--- /dev/null
+++ b/static/data/datasets.yaml
@@ -0,0 +1,8 @@
+sets:
+  10.1021/acs.jctc.8b00406    : QUEST#1
+  10.1021/acs.jctc.8b01205    : QUEST#2
+  10.1021/acs.jctc.9b01216    : QUEST#3
+  10.1021/acs.jpclett.8b02058 : set 3
+  10.1021/acs.jctc.8b01103    : set 4
+others:
+  
\ No newline at end of file

From 5fb1b4252c79e86a6a60b8d4af3f99de50e353b7 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= <mveril@irsamc.ups-tlse.fr>
Date: Sat, 15 Feb 2020 11:19:36 +0100
Subject: [PATCH 02/26] Use JSYAML and apply changes

---
 content/multipledataset.html               | 19 +++++++++++++++----
 content/publications.html                  | 11 ++++++++---
 content/singlemolecule.html                |  5 +++--
 static/data/{datasets.yaml => publis.yaml} |  0
 static/js/createPubliUI.js                 |  2 +-
 static/js/getPublis.js                     |  7 +++++++
 static/js/getSets.js                       | 10 ----------
 7 files changed, 34 insertions(+), 20 deletions(-)
 rename static/data/{datasets.yaml => publis.yaml} (100%)
 create mode 100644 static/js/getPublis.js
 delete mode 100644 static/js/getSets.js

diff --git a/content/multipledataset.html b/content/multipledataset.html
index f294c538..1151f098 100644
--- a/content/multipledataset.html
+++ b/content/multipledataset.html
@@ -16,7 +16,7 @@ draft: false
 <script src="/js/processingIndicator.js"></script>
 <script src="/js/noNan.js"></script>
 <script src="/js/websiteFile.js"></script>
-<script src="/js/getSets.js"></script>
+<script src="/js/getPublis.js"></script>
 <script src="https://cdn.rawgit.com/larsgw/citation.js/archive/citation.js/citation-0.4.0-9.js"
   type="text/javascript"></script>
 <script src="/js/DOICache.js"></script>
@@ -24,6 +24,7 @@ draft: false
 <script src="/js/selectSelectAll.js"></script>
 <script src="https://unpkg.com/simple-statistics@7.0.2/dist/simple-statistics.min.js"></script>
 <script src="https://cdn.jsdelivr.net/npm/bowser@2.5.3/es5.min.js"></script>
+<script src="https://cdnjs.cloudflare.com/ajax/libs/js-yaml/3.13.1/js-yaml.min.js"></script>
 <script src="/js/numberUtils.js"></script>
 <script>
   function adjustSticky(){
@@ -199,7 +200,16 @@ draft: false
         return $(el).val().includes(getSelectValue(d, el.name))
       })
     }).map((d) => getSelectValue(d, name)))
-    const sets = (name === "DOI") ? await getSets() : undefined
+    const sets = await (async ()=>{
+      if(name === "DOI"){
+        const publis=await getPublis()
+        const sets=publis.sets
+        return sets
+      }
+      else{
+        return undefined
+      }
+    })()
     for (const val of vals) {
       if (val !== null) {
         $("<option/>", {
@@ -266,7 +276,8 @@ draft: false
         var td = $("<td/>")
         if (i === 1) {
           var publi = doiCache.get(el, true)
-          const sets = await getSets()
+          const publis = await getPublis()
+          const sets=publis.srts
           if (sets.has(el)) {
             var str = sets.get(el)
             $(td).append(str)
@@ -362,7 +373,7 @@ draft: false
     var data = $("#data")
     $(data).empty();
     if (window.filtData.length > 0) {
-      var sets = await getSets()
+      const sets = (await getPublis()).sets
       for (const doi of doiCache.keys()) {
         paperdata = window.filtData.filter((d) => {
           return d.DOI.string == doi
diff --git a/content/publications.html b/content/publications.html
index 8c3b27d5..c8ad2d20 100644
--- a/content/publications.html
+++ b/content/publications.html
@@ -5,12 +5,13 @@ draft: false
 ---
 <link rel="stylesheet" type="text/css" href="/css/publi.css" />
 <script src="/js/data.js" type="text/javascript"></script>
+<script src="https://cdnjs.cloudflare.com/ajax/libs/js-yaml/3.13.1/js-yaml.min.js"></script>
 <script src="/js/loadAllData.js" type="text/javascript"></script>
 <script src="/js/getFullDataPath.js" type="text/javascript"></script>
 <script src="/js/getTextFromFile.js" type="text/javascript"></script>
 <script src="/js/trueTypeOf.js" type="text/javascript"></script>
 <script src="/js/uniq.js"></script>
-<script src="/js/getSets.js"></script>
+<script src="/js/getPublis.js"></script>
 <script src="/js/websiteFile.js"></script>
 <script src="/js/numberUtils.js"></script>
 <script src="/js/createPubliUI.js"></script>
@@ -21,10 +22,14 @@ draft: false
     const Cite = require("citation-js")
     const dois = uniq(Object.values(await loadAllData()).flat().map(d => d.DOI.string))
     const publiscite = await Cite.async(dois)
-    const sets = await getSets()
+    const pubs = await getPublis()
     const publis = publiscite.format('data', { format: 'object' })
     for (const publi of publis) {
-      art=createPubliUI(publi,sets,true)
+      art=createPubliUI(publi,pubs.sets,true)
+      $(art).appendTo("<li/>").appendTo("#publis_ul")
+    }
+    for (const publi of pubs.others.keys()) {
+      art=createPubliUI(publi,pubs.others,true)
       $(art).appendTo("<li/>").appendTo("#publis_ul")
     }
   }
diff --git a/content/singlemolecule.html b/content/singlemolecule.html
index 380f0d02..90180429 100644
--- a/content/singlemolecule.html
+++ b/content/singlemolecule.html
@@ -12,7 +12,8 @@ draft: false
 <script src="/js/getTextFromFile.js" type="text/javascript"></script>
 <script src="/js/trueTypeOf.js" type="text/javascript"></script>
 <script src="/js/noNan.js"></script>
-<script src="/js/getSets.js"></script>
+<script src="/js/getPUblis.js"></script>
+<script src="https://cdnjs.cloudflare.com/ajax/libs/js-yaml/3.13.1/js-yaml.min.js"></script>
 <script src="/js/websiteFile.js"></script>
 {{< getDataFilesName >}}
 <script>
@@ -103,7 +104,7 @@ draft: false
         case DOI.name:
           var publi = await Cite.async(element.string)
           var publiel=$("<div/>")
-          const sets=await getSets()
+          const sets=(await getPublis()).sets()
           if(sets.has(element.string)){
             $(publiel).append(sets.get(element.string))
           }
diff --git a/static/data/datasets.yaml b/static/data/publis.yaml
similarity index 100%
rename from static/data/datasets.yaml
rename to static/data/publis.yaml
diff --git a/static/js/createPubliUI.js b/static/js/createPubliUI.js
index 1de59a2d..f4407c7e 100644
--- a/static/js/createPubliUI.js
+++ b/static/js/createPubliUI.js
@@ -1,7 +1,7 @@
 function createPubliUI(publi,sets=new Map(),toolTips=false) {
   const art = $("<article/>").addClass("publi")
   art.className = "publi"
-  if (sets.has(publi.DOI)) {
+  if (sets.has(publi.DOI) && sets.get(publi.DOI)!==null) {
     $("<h1/>").text(sets.get(publi.DOI)).appendTo(art)  
   }
   $("<a/>", {
diff --git a/static/js/getPublis.js b/static/js/getPublis.js
new file mode 100644
index 00000000..c6f0cfc7
--- /dev/null
+++ b/static/js/getPublis.js
@@ -0,0 +1,7 @@
+async function getPublis() {
+  const text = await getTextFromFileUrlAsync("/data/publis.yaml")
+  const myYaml=jsyaml.load(text);
+  myYaml.sets= ((myYaml.sets===null) ? new Map() : new Map(Object.entries(myYaml.sets)));
+  myYaml.others=((myYaml.others===null) ? new Map() : new Map(Object.entries(myYaml.others)));
+  return myYaml
+}
\ No newline at end of file
diff --git a/static/js/getSets.js b/static/js/getSets.js
deleted file mode 100644
index 90fad7c4..00000000
--- a/static/js/getSets.js
+++ /dev/null
@@ -1,10 +0,0 @@
-async function getSets(){
-  var m=new Map()
-  const text=await getTextFromFileUrlAsync("/data/datasets.lst")
-  const lines=text.split("\n")
-  for(const line of lines){
-    const kv=line.split(":",2)
-    m.set(kv[0].trim(),kv[1].trim())
-  }
-  return m
-}
\ No newline at end of file

From b9822026c459eb9b1eeaae20d02e5f2962ccfefa Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= <mveril@irsamc.ups-tlse.fr>
Date: Mon, 9 Mar 2020 14:50:50 +0100
Subject: [PATCH 03/26] Fix streptocyanine-Ci in example

---
 docs/other-examples/FCI-SI.tex | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/docs/other-examples/FCI-SI.tex b/docs/other-examples/FCI-SI.tex
index 041e6c37..ab6a4a03 100644
--- a/docs/other-examples/FCI-SI.tex
+++ b/docs/other-examples/FCI-SI.tex
@@ -96,7 +96,7 @@
         &$^3A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)$				&1.16	&1.18	&1.03	&1.12	&0.99	&1.11	&		&		&1.14	&1.13	&		&1.03	&0.84	\\
         &$^3A' (\mathrm{V};\pi \rightarrow \pi^\star)$				&5.60	&5.89	&5.75	&5.74	&5.04	&5.43	&		&		&5.51	&5.51$^b$&		&5.75	&5.04	\\
         &$^1A^{\prime\prime} [\mathrm{F}]	(\mathrm{V};n \rightarrow \pi^\star)$		&1.67	&1.73	&1.55	&1.68	&1.49	&1.68	&1.67	&1.67	&1.69	&1.66	&		&1.55	&1.40	\\
-  Streptocyanine &$^1B_2 (\mathrm{V};\pi \rightarrow \pi^\star)$ 				&7.13	&6.99	&7.00	&7.20	&6.76	&7.24	&7.12	&7.16	&7.13	&7.11	&		&7.00	&7.16	\\
+  Streptocyanine-C1 &$^1B_2 (\mathrm{V};\pi \rightarrow \pi^\star)$ 				&7.13	&6.99	&7.00	&7.20	&6.76	&7.24	&7.12	&7.16	&7.13	&7.11	&		&7.00	&7.16	\\
         &	$^3B_2 (\mathrm{V};\pi \rightarrow \pi^\star)$ 			& 5.47	&5.61	&5.55	&5.60	&5.40	&5.45	&		&		&5.48	&5.47	&		&5.55	&5.33	\\
   Thioformaldehyde&$^1A_2 (\mathrm{V};n \rightarrow \pi^\star)$ 			&2.22	&2.30	&2.24	&2.34	&2.17	&2.29	&2.22	&2.24	&2.23	&2.21	&2.22$^a$&2.24	&2.05	\\
         &$^1B_2 (\mathrm{R};n \rightarrow 4s)$ 					&5.96	&5.87	&5.80	&5.82	&5.92	&5.97	&5.90	&5.94	&5.91	&5.89	&5.91$^a$&5.80	&5.94 	\\

From 4d4bf40b0b1c2701ba127d128549718af6b1ce4f Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= <mveril@irsamc.ups-tlse.fr>
Date: Thu, 5 Mar 2020 14:52:42 +0100
Subject: [PATCH 04/26] Create the metarecover tool

---
 tools/metarecover.sh | 10 ++++++++++
 1 file changed, 10 insertions(+)
 create mode 100755 tools/metarecover.sh

diff --git a/tools/metarecover.sh b/tools/metarecover.sh
new file mode 100755
index 00000000..24538f2d
--- /dev/null
+++ b/tools/metarecover.sh
@@ -0,0 +1,10 @@
+#!/bin/bash
+files=$(git status -s | grep " M "  | cut -c4- | grep 'static/data/')
+for file in $files; do
+  show="$(git --no-pager show HEAD~1:$file)"
+  IFS=$'\n' lines=($show)
+  for (( i=0; i<=5; i++ )) ;do  
+    line=${lines[i]}
+    sed -i "$((i+1))s|^.*$|$line|" $file
+  done
+done
\ No newline at end of file

From 0b121ee99ca8734a4818c8c46d5f9309c2de90aa Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= <mveril@irsamc.ups-tlse.fr>
Date: Tue, 10 Mar 2020 14:21:21 +0100
Subject: [PATCH 05/26] Fix examples

---
 docs/example-tbe.tex           | 38 +++++++++++++++++-----------------
 docs/other-examples/FCI-SI.tex | 14 ++++++-------
 2 files changed, 26 insertions(+), 26 deletions(-)

diff --git a/docs/example-tbe.tex b/docs/example-tbe.tex
index 2830cb85..d212585a 100644
--- a/docs/example-tbe.tex
+++ b/docs/example-tbe.tex
@@ -31,8 +31,8 @@
 \begin{tabular}{llcccccc}
                         &		&	&		& TBE(FC)&  \multicolumn{3}{c}{Corrected TBE} \\
                         & State	 & $f$ & \%$T_1$ & 	AVTZ	& Method & Corr.	& Value \\
-      Acetaldehyde	&$^1A''(\mathrm{V};n \rightarrow \pis)$					& 0.000	&91.3& 4.31		& {\exCI}/AVTZ & AVQZ		&4.31	\\
-                        &$^3A''(\mathrm{V};n \rightarrow \pis)$					&		&97.9& 3.97$^a$ 	& {\exCI}/AVDZ & AVQZ		&3.98	\\
+      Acetaldehyde	&$^1A^{\prime\prime}(\mathrm{V};n \rightarrow \pis)$					& 0.000	&91.3& 4.31		& {\exCI}/AVTZ & AVQZ		&4.31	\\
+                        &$^3A^{\prime\prime}(\mathrm{V};n \rightarrow \pis)$					&		&97.9& 3.97$^a$ 	& {\exCI}/AVDZ & AVQZ		&3.98	\\
       Acetylene		&$^1\Sigma_u^- (\mathrm{V};\pi \rightarrow \pis)$ 			&		&96.5& 7.10		& {\exCI}/AVTZ & dAV5Z	 	&7.10 	\\
                         &$^1\Delta_u	(\mathrm{V};\pi \rightarrow \pis)$ 			&		&93.3& 7.44		&			&			&7.44 	\\	
                         &$^3\Sigma_u^+ (\mathrm{V};\pi \rightarrow \pis)$ 			&		&99.2& 5.53		&			&			&5.56 	\\	
@@ -67,7 +67,7 @@
                         &$^3A_1 (\mathrm{V};\pi \rightarrow \pis)$				&		&98.6 &4.05		& {\exCI}/AVTZ & dAVQZ		&4.05	\\
                         &$^3B_1 (\Ryd;\pi \rightarrow 3s)$ 						&		&98.0 &5.35		&			&			&5.40 	\\
                         &$^3A_1 (\Ryd;\pi \rightarrow 3p)$						&		&98.5 &6.82		&			&			&6.72 	\\
-                        &$^1A'' [\mathrm{F}]	(\mathrm{V};\pi \rightarrow \pis)$		&		&87.4 &0.71		& 			 & 			& 0.70 	\\
+                        &$^1A^{\prime\prime} [\mathrm{F}]	(\mathrm{V};\pi \rightarrow \pis)$		&		&87.4 &0.71		& 			 & 			& 0.70 	\\
       Dinitrogen		&$^1\Pi_g (\mathrm{V};n \rightarrow \pis)$ 				&		&92.6 &9.34		& {\exCI}/AVQZ&dAV5Z		&9.33	 \\
                         &$^1\Sigma_u^- (\mathrm{V};\pi \rightarrow \pis)$			&		&97.2 &9.88		&			&			&9.91	 \\
                         &$^1\Delta_u (\mathrm{V};\pi \rightarrow \pis)$ 				& 0.000	&95.9 &10.29		&			&			&10.31	 \\
@@ -98,13 +98,13 @@
                         &$^3B_2 (\Ryd;n \rightarrow 3p)$ 						&		&97.4 &7.94		&			&			&7.96	\\
                         &$^3A_1 (\Ryd;n \rightarrow 3p)$ 						&		&97.2 &8.10		&			&			&8.15	\\
                         &$^3B_1 (\Ryd;n \rightarrow 3d)$ 						&		&97.9 &8.42		&			&			&8.42	\\
-                        &$^1A'' [\mathrm{F}] (\mathrm{V};n \rightarrow \pis)$			&		&87.8 &2.80		&			&			&2.80	\\
-      Formamide	&$^1A'' (\mathrm{V};n \rightarrow \pis)$					&0.000	&90.8 &5.65$^a$	&{\exCI}/AVDZ& AVQZ		&5.63	\\
-                        &$^1A' (\Ryd;n \rightarrow 3s)$							&0.001	&88.6 &6.77$^a$	&			&			&6.81	\\
-                        &$^1A' (\mathrm{V};\pi \rightarrow \pis)$					&0.251	&89.3 &7.63		&{\exCI}/AVTZ & AVQZ		&7.64	\\
-                        &$^1A' (\Ryd;n \rightarrow 3p)$							&0.111	&89.6 &7.38$^b$	&{\CCSDT}/AVTZ& AVQZ		&7.41	\\
-                        &$^3A'' (\mathrm{V};n \rightarrow \pis)$					&		&97.7 &5.38$^c$	&{\exCI}/AVDZ& AVQZ		&5.37	\\
-                        &$^3A' (\mathrm{V};\pi \rightarrow \pis)$					&		&98.2 &5.81$^c$	&			&			&5.81	\\
+                        &$^1A^{\prime\prime} [\mathrm{F}] (\mathrm{V};n \rightarrow \pis)$			&		&87.8 &2.80		&			&			&2.80	\\
+      Formamide	&$^1A^{\prime\prime} (\mathrm{V};n \rightarrow \pis)$					&0.000	&90.8 &5.65$^a$	&{\exCI}/AVDZ& AVQZ		&5.63	\\
+                        &$^1A^\prime (\Ryd;n \rightarrow 3s)$							&0.001	&88.6 &6.77$^a$	&			&			&6.81	\\
+                        &$^1A^\prime (\mathrm{V};\pi \rightarrow \pis)$					&0.251	&89.3 &7.63		&{\exCI}/AVTZ & AVQZ		&7.64	\\
+                        &$^1A^\prime (\Ryd;n \rightarrow 3p)$							&0.111	&89.6 &7.38$^b$	&{\CCSDT}/AVTZ& AVQZ		&7.41	\\
+                        &$^3A^{\prime\prime} (\mathrm{V};n \rightarrow \pis)$					&		&97.7 &5.38$^c$	&{\exCI}/AVDZ& AVQZ		&5.37	\\
+                        &$^3A^\prime (\mathrm{V};\pi \rightarrow \pis)$					&		&98.2 &5.81$^c$	&			&			&5.81	\\
       Hydrogen chloride	 & $^1\Pi (\mathrm{CT})$							&0.056	&94.3 &7.84		& {\exCI}/AVQZ &dAV5Z		&7.86	\\	
       Hydrogen sulfide &$^1A_2 (\Ryd;n \rightarrow 4p)$ 						&		&94.6 &6.18		& {\exCI}/AVQZ &dAV5Z		&6.10	\\
                         &$^1B_1 (\Ryd;n \rightarrow 4s)$ 						& 0.063	&94.3 &6.24		&  			&			&6.29	\\
@@ -117,15 +117,15 @@
                         &$^3A_1 (\mathrm{V};\pi \rightarrow \pis)$ 				&		&98.6 &5.61		&			&			&5.60	\\
                         &$^3B_1 (\Ryd;n \rightarrow 3s)$ 						&		&98.1 &5.79		&			&			&5.85	\\
                         &$^3A_2 (\Ryd;\pi \rightarrow 3p)$ 						&		&94.4 &7.12		&			&			&7.14	\\
-                        &$^1A'' [\mathrm{F}] (\mathrm{V};\pi \rightarrow \pis)$		&		&87.9 &1.00		&			 & 			&1.00	\\
-      Methanimine	&$^1A''(\mathrm{V}; n \rightarrow \pis)$ 					&0.003	&90.7 &5.23		&{\exCI}/AVTZ & dAVQZ		&5.21	\\
-                        &$^3A'' (\mathrm{V}; n \rightarrow \pis)$					&		&98.1 &4.65		&			&			&4.64	\\	
-      Nitrosomethane&$^1A'' (\mathrm{V};n \rightarrow \pis)$					& 0.000	&93.0 &1.96$^a$	& {\exCI}/AVDZ & AVQZ		&1.95	 \\
-                        &$^1A' (\mathrm{V};n,n \rightarrow \pis,\pis)$				&0.000	&2.5	  &\emph{4.72}		& {\exCI}/AVTZ & AVQZ		& \emph{4.69}	\\
-                        &$^1A' (\Ryd;n \rightarrow 3s/3p)$ 						&0.006	&90.8 &6.40$^a$	&{\exCI}/AVDZ	& AVQZ		&6.42 	\\
-                        &$^3A'' (\mathrm{V};n \rightarrow \pis)$					&		&98.4 &1.16		&			&			&1.16 	\\
-                        &$^3A' (\mathrm{V};\pi \rightarrow \pis)$					&		&98.9 &5.60		&			&			&5.61	\\
-                        &$^1A'' [\mathrm{F}]	(\mathrm{V};n \rightarrow \pis)$			&		&92.7&1.67$^a$	&{\exCI}/AVDZ	& AVQZ		&1.66	\\
+                        &$^1A^{\prime\prime} [\mathrm{F}] (\mathrm{V};\pi \rightarrow \pis)$		&		&87.9 &1.00		&			 & 			&1.00	\\
+      Methanimine	&$^1A^{\prime\prime}(\mathrm{V}; n \rightarrow \pis)$ 					&0.003	&90.7 &5.23		&{\exCI}/AVTZ & dAVQZ		&5.21	\\
+                        &$^3A^{\prime\prime} (\mathrm{V}; n \rightarrow \pis)$					&		&98.1 &4.65		&			&			&4.64	\\	
+      Nitrosomethane&$^1A^{\prime\prime} (\mathrm{V};n \rightarrow \pis)$					& 0.000	&93.0 &1.96$^a$	& {\exCI}/AVDZ & AVQZ		&1.95	 \\
+                        &$^1A^\prime (\mathrm{V};n,n \rightarrow \pis,\pis)$				&0.000	&2.5	  &\emph{4.72}		& {\exCI}/AVTZ & AVQZ		& \emph{4.69}	\\
+                        &$^1A^\prime (\Ryd;n \rightarrow 3s/3p)$ 						&0.006	&90.8 &6.40$^a$	&{\exCI}/AVDZ	& AVQZ		&6.42 	\\
+                        &$^3A^{\prime\prime} (\mathrm{V};n \rightarrow \pis)$					&		&98.4 &1.16		&			&			&1.16 	\\
+                        &$^3A^\prime (\mathrm{V};\pi \rightarrow \pis)$					&		&98.9 &5.60		&			&			&5.61	\\
+                        &$^1A^{\prime\prime} [\mathrm{F}]	(\mathrm{V};n \rightarrow \pis)$			&		&92.7&1.67$^a$	&{\exCI}/AVDZ	& AVQZ		&1.66	\\
       Streptocyanine-C1&$^1B_2 (\mathrm{V};\pi \rightarrow \pis)$ 				& 0.347	&88.7&7.13$^a$	& {\exCI}/AVDZ & AVQZ		&7.12	\\
                         &	$^3B_2 (\mathrm{V};\pi \rightarrow \pis)$ 				& 		&98.3 &5.52		& {\exCI}/AVTZ & AVQZ		&5.52	 \\
       Thioformaldehyde&$^1A_2 (\mathrm{V};n \rightarrow \pis)$ 				&		&89.3 &2.22		&  {\exCI}/AVTZ & dAVQZ		&2.20	\\
diff --git a/docs/other-examples/FCI-SI.tex b/docs/other-examples/FCI-SI.tex
index ab6a4a03..32fe631b 100644
--- a/docs/other-examples/FCI-SI.tex
+++ b/docs/other-examples/FCI-SI.tex
@@ -70,11 +70,11 @@
         &$^3B_1 (\mathrm{R};n \rightarrow 3d)$ 					&8.42	&8.57	&8.39	&8.52	&8.36	&8.43	&		&		&8.41	&8.40	&8.41$^a$&8.39	&8.32 	\\
         &$^1A^{\prime\prime} [\mathrm{F}] (\mathrm{V};n \rightarrow \pi^\star)$		&2.80	&2.90	&2.71	&2.97	&2.81	&2.93	&2.86	&2.86	&2.84	&2.82	&2.84$^a$&2.71	&2.77 	\\
   Formamide	&$^1A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)$				&5.65	&5.58	&5.45	&5.69	&5.72	&5.69	&5.66	&5.67	&5.66	&5.63$^b$&		&5.45	&5.75	\\
-        &$^1A' (\mathrm{R};n \rightarrow 3s)$					&6.77	&6.82$^d$&6.26$^d$&6.31$^d$&6.94	&6.99	&6.83	&6.83	&6.74	&6.74	&		&6.26$^d$&7.20	\\
-        &$^1A' (\mathrm{V};\pi \rightarrow \pi^\star)$				&7.63	&6.84$^d$&7.39$^d$&7.55$^d$&		&7.55$^d$&7.44	&7.68$^d$&7.62$^d$&7.61$^b$&		&7.39$^d$&7.80$^d$\\
-        &$^1A' (\mathrm{R};n \rightarrow 3p)$					&7.38	&6.89$^d$&6.83$^d$&6.89$^d$&		&7.78$^d$&7.65	&7.46$^d$&7.40$^d$&7.38$^b$&		&6.83$^d$&8.12$^d$\\
+        &$^1A^\prime (\mathrm{R};n \rightarrow 3s)$					&6.77	&6.82$^d$&6.26$^d$&6.31$^d$&6.94	&6.99	&6.83	&6.83	&6.74	&6.74	&		&6.26$^d$&7.20	\\
+        &$^1A^\prime (\mathrm{V};\pi \rightarrow \pi^\star)$				&7.63	&6.84$^d$&7.39$^d$&7.55$^d$&		&7.55$^d$&7.44	&7.68$^d$&7.62$^d$&7.61$^b$&		&7.39$^d$&7.80$^d$\\
+        &$^1A^\prime (\mathrm{R};n \rightarrow 3p)$					&7.38	&6.89$^d$&6.83$^d$&6.89$^d$&		&7.78$^d$&7.65	&7.46$^d$&7.40$^d$&7.38$^b$&		&6.83$^d$&8.12$^d$\\
         &$^3A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)$				&5.38	&5.31	&5.15	&5.36	&5.29	&5.36	&		&		&5.38	&5.35$^b$&		&5.15	&5.42	\\
-        &$^3A' (\mathrm{V};\pi \rightarrow \pi^\star)$				&5.81	&6.07	&5.88	&5.99	&5.74	&5.77	&		&		&5.82	&5.80$^b$&		&5.88	&5.63	\\
+        &$^3A^\prime (\mathrm{V};\pi \rightarrow \pi^\star)$				&5.81	&6.07	&5.88	&5.99	&5.74	&5.77	&		&		&5.82	&5.80$^b$&		&5.88	&5.63	\\
   Hydrogen chloride	 & $^1\Pi (\mathrm{CT})$							&7.84	&7.98	&7.97	&7.96	&7.91	&7.91	&7.84	&7.85	&7.84	&7.83	&7.84	&7.97	&7.79	\\
   Hydrogen sulfide &$^1A_2 (\mathrm{R};n \rightarrow 4p)$ 				&6.18	&6.38	&6.37	&6.35	&6.23	&6.25	&6.25	&6.23	&6.19	&6.18	&6.18	&6.37	&6.05	\\
         &$^1B_1 (\mathrm{R};n \rightarrow 4s)$ 					&6.24	&6.33	&6.34	&6.30	&6.31	&6.29	&6.29	&6.28	&6.24	&6.24	&6.24	&6.34	&6.18	\\
@@ -91,10 +91,10 @@
   Methanimine	&$^1A^{\prime\prime}(\mathrm{V}; n \rightarrow \pi^\star)$ 				&5.23	&5.38	&5.29	&5.32	&5.20	&5.28	&5.20	&5.22	&5.20	&5.19	&5.20$^a$&5.29	&5.05	\\
         &$^3A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)$				&4.65	&4.71	&4.61	&4.65	&4.62	&4.63	&		&		&4.61	&4.61	&4.61$^a$&4.61	&4.44	\\
   Nitrosomethane&$^1A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)$				&1.96	&2.03	&1.88	&1.98	&1.80	&1.98	&1.96	&1.96	&1.96	&1.95	&		&1.88	&1.72	\\
-        &$^1A' (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)$		&4.72	&		&		&		&		&		&		&6.02	&5.76	&5.29	&		&		&3.00	\\
-        &$^1A' (\mathrm{R};n \rightarrow 3s/3p)$ 					&6.40	&5.89	&5.86	&5.84	&6.51	&6.43	&6.33	&6.38	&6.31	&6.30	&		&5.86	&6.48	\\
+        &$^1A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)$		&4.72	&		&		&		&		&		&		&6.02	&5.76	&5.29	&		&		&3.00	\\
+        &$^1A^\prime (\mathrm{R};n \rightarrow 3s/3p)$ 					&6.40	&5.89	&5.86	&5.84	&6.51	&6.43	&6.33	&6.38	&6.31	&6.30	&		&5.86	&6.48	\\
         &$^3A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)$				&1.16	&1.18	&1.03	&1.12	&0.99	&1.11	&		&		&1.14	&1.13	&		&1.03	&0.84	\\
-        &$^3A' (\mathrm{V};\pi \rightarrow \pi^\star)$				&5.60	&5.89	&5.75	&5.74	&5.04	&5.43	&		&		&5.51	&5.51$^b$&		&5.75	&5.04	\\
+        &$^3A^\prime (\mathrm{V};\pi \rightarrow \pi^\star)$				&5.60	&5.89	&5.75	&5.74	&5.04	&5.43	&		&		&5.51	&5.51$^b$&		&5.75	&5.04	\\
         &$^1A^{\prime\prime} [\mathrm{F}]	(\mathrm{V};n \rightarrow \pi^\star)$		&1.67	&1.73	&1.55	&1.68	&1.49	&1.68	&1.67	&1.67	&1.69	&1.66	&		&1.55	&1.40	\\
   Streptocyanine-C1 &$^1B_2 (\mathrm{V};\pi \rightarrow \pi^\star)$ 				&7.13	&6.99	&7.00	&7.20	&6.76	&7.24	&7.12	&7.16	&7.13	&7.11	&		&7.00	&7.16	\\
         &	$^3B_2 (\mathrm{V};\pi \rightarrow \pi^\star)$ 			& 5.47	&5.61	&5.55	&5.60	&5.40	&5.45	&		&		&5.48	&5.47	&		&5.55	&5.33	\\

From fcf71efa1e6ac7e8be56d34d804daf3c85d91637 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= <mveril@irsamc.ups-tlse.fr>
Date: Tue, 10 Mar 2020 18:31:13 +0100
Subject: [PATCH 06/26] Regenerate QUEST#1

---
 .../abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat   |  4 +--
 .../abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat   |  4 +--
 .../data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat |  4 +--
 .../abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat  |  4 +--
 .../abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat  |  4 +--
 .../abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat  |  4 +--
 .../acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat    |  4 +--
 ...TZ .dat => acetaldehyde_CC3_6-31+G(d).dat} | 12 ++++-----
 .../data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat |  4 +--
 .../data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat |  4 +--
 .../abs/acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat |  2 +-
 .../abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat  |  2 +-
 .../data/abs/acetaldehyde_CCSDT_6-31+G(d).dat | 12 +++++++++
 .../abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat    |  4 +--
 .../abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat    |  4 +--
 .../abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat     |  4 +--
 .../abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat   |  4 +--
 .../abs/acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat  |  4 +--
 .../acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat   |  4 +--
 .../abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ.dat  |  8 +++---
 static/data/abs/acetaldehyde_TBE_CBS.dat      |  4 +--
 .../abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat    |  4 +--
 .../abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat    |  4 +--
 static/data/abs/acetaldehyde_exp.dat          |  4 +--
 static/data/abs/acetylene_CC3_6-31+G(d).dat   | 15 +++++++++++
 static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat | 10 +++----
 .../data/abs/acetylene_CCSDTQ_6-31+G(d).dat   | 14 ++++++++++
 static/data/abs/acetylene_CCSDT_6-31+G(d).dat | 15 +++++++++++
 .../data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat  |  9 ++++---
 static/data/abs/ammonia_CC3_6-31+G(d).dat     | 15 +++++++++++
 static/data/abs/ammonia_CC3_aug-cc-pVTZ.dat   | 10 +++----
 static/data/abs/ammonia_CCSDTQ_6-31+G(d).dat  | 15 +++++++++++
 .../data/abs/ammonia_CCSDTQ_aug-cc-pVTZ.dat   |  8 +++---
 static/data/abs/ammonia_CCSDT_6-31+G(d).dat   | 15 +++++++++++
 static/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat | 10 +++----
 .../carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat   |  2 +-
 .../carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat   |  2 +-
 .../carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat   |  2 +-
 .../carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat |  2 +-
 .../carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat |  2 +-
 .../carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat |  2 +-
 .../carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat |  2 +-
 ...arbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat |  2 +-
 ...arbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat |  2 +-
 ...arbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat |  2 +-
 .../abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat   | 14 +++++-----
 .../carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat    | 12 ++++-----
 .../abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat | 12 ++++-----
 .../carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat    |  2 +-
 .../carbon_monoxide_TBE(FC)_aug-cc-pVTZ.dat   |  2 +-
 static/data/abs/carbon_monoxide_TBE_CBS.dat   |  2 +-
 .../abs/carbon_monoxyde_CC3_6-31+G(d).dat     | 21 +++++++++++++++
 .../abs/carbon_monoxyde_CCSDTQ_6-31+G(d).dat  | 20 ++++++++++++++
 .../abs/carbon_monoxyde_CCSDT_6-31+G(d).dat   | 20 ++++++++++++++
 .../carbon_monoxyde_TBE(FC)_aug-cc-pVTZ.dat   | 21 +++++++++++++++
 static/data/abs/carbon_monoxyde_TBE_CBS.dat   | 21 +++++++++++++++
 .../abs/cyclopropene_ADC(2)_aug-cc-pVTZ.dat   |  4 +--
 .../abs/cyclopropene_ADC(3)_aug-cc-pVTZ.dat   |  4 +--
 .../data/abs/cyclopropene_CC2_aug-cc-pVTZ.dat |  4 +--
 .../data/abs/cyclopropene_CC3_6-31+G(d).dat   | 14 ++++++++++
 .../data/abs/cyclopropene_CC3_aug-cc-pVTZ.dat |  8 +++---
 .../abs/cyclopropene_CCSDR(3)_aug-cc-pVTZ.dat |  2 +-
 .../abs/cyclopropene_CCSDT-3_aug-cc-pVTZ.dat  |  2 +-
 .../data/abs/cyclopropene_CCSDT_6-31+G(d).dat | 14 ++++++++++
 .../abs/cyclopropene_CCSDT_aug-cc-pVTZ.dat    |  6 +++--
 .../abs/cyclopropene_CCSD_aug-cc-pVTZ.dat     |  4 +--
 .../abs/cyclopropene_CIS(D)_aug-cc-pVTZ.dat   |  4 +--
 .../abs/cyclopropene_CIS(D∞)_aug-cc-pVTZ.dat  |  4 +--
 .../cyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat   |  2 +-
 .../abs/cyclopropene_TBE(FC)_aug-cc-pVTZ.dat  |  4 +--
 static/data/abs/cyclopropene_TBE_CBS.dat      |  4 +--
 .../data/abs/diazomethane_CC3_6-31+G(d).dat   | 17 ++++++++++++
 .../data/abs/diazomethane_CC3_aug-cc-pVTZ.dat | 14 +++++-----
 .../data/abs/diazomethane_CCSDT_6-31+G(d).dat | 17 ++++++++++++
 .../abs/diazomethane_CCSDT_aug-cc-pVTZ.dat    | 13 +++++-----
 .../abs/diazomethane_TBE(FC)_aug-cc-pVTZ.dat  |  2 +-
 static/data/abs/diazomethane_TBE_CBS.dat      |  2 +-
 .../abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat    |  4 +--
 .../abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat    |  4 +--
 .../abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat    |  4 +--
 .../abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat  |  4 +--
 .../abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat  |  4 +--
 .../abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat  |  4 +--
 .../abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat  |  4 +--
 .../dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat    |  4 +--
 .../dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat    |  4 +--
 .../dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat    |  4 +--
 static/data/abs/dinitrogen_CC3_6-31+G(d).dat  | 21 +++++++++++++++
 .../data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat   | 14 +++++-----
 .../data/abs/dinitrogen_CCSDTQ_6-31+G(d).dat  | 21 +++++++++++++++
 .../abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat     | 13 +++++-----
 .../data/abs/dinitrogen_CCSDT_6-31+G(d).dat   | 21 +++++++++++++++
 .../data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat | 14 +++++-----
 .../abs/dinitrogen_TBE(FC)_aug-cc-pVTZ.dat    |  4 +--
 static/data/abs/dinitrogen_TBE_CBS.dat        |  4 +--
 static/data/abs/ethylene_CC3_6-31+G(d).dat    | 16 ++++++++++++
 static/data/abs/ethylene_CC3_aug-cc-pVTZ.dat  | 12 ++++-----
 static/data/abs/ethylene_CCSDTQ_6-31+G(d).dat | 16 ++++++++++++
 .../data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat  |  2 +-
 static/data/abs/ethylene_CCSDT_6-31+G(d).dat  | 16 ++++++++++++
 .../data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat   | 12 ++++-----
 .../data/abs/ethylene_exFCI_aug-cc-pVTZ.dat   |  5 +++-
 .../abs/formaldehyde_ADC(2)_aug-cc-pVTZ.dat   |  2 +-
 .../abs/formaldehyde_ADC(3)_aug-cc-pVTZ.dat   |  2 +-
 .../data/abs/formaldehyde_CC2_aug-cc-pVTZ.dat |  2 +-
 .../data/abs/formaldehyde_CC3_6-31+G(d).dat   | 23 ++++++++++++++++
 .../data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat | 26 +++++++++----------
 .../abs/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat |  2 +-
 .../abs/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat  |  2 +-
 .../abs/formaldehyde_CCSDTQ_6-31+G(d).dat     | 23 ++++++++++++++++
 .../abs/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat   |  2 +-
 .../data/abs/formaldehyde_CCSDT_6-31+G(d).dat | 23 ++++++++++++++++
 .../abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat    | 26 +++++++++----------
 .../abs/formaldehyde_CCSD_aug-cc-pVTZ.dat     |  2 +-
 .../abs/formaldehyde_CIS(D)_aug-cc-pVTZ.dat   |  2 +-
 .../abs/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat  |  2 +-
 .../formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat   |  2 +-
 .../abs/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat  |  2 +-
 static/data/abs/formaldehyde_TBE_CBS.dat      |  2 +-
 .../data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat | 12 ++++-----
 .../data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat | 12 ++++-----
 static/data/abs/formamide_CC2_aug-cc-pVTZ.dat | 12 ++++-----
 .../abs/formamide_CC3(FC)_aug-cc-pVDZ.dat     | 12 ++++-----
 .../abs/formamide_CC3(FC)_aug-cc-pVQZ.dat     | 12 ++++-----
 .../abs/formamide_CC3(FC)_aug-cc-pVTZ.dat     | 12 ++++-----
 .../abs/formamide_CC3(Full)_aug-cc-pVQZ.dat   | 12 ++++-----
 static/data/abs/formamide_CC3_6-31+G(d).dat   | 13 ++++++++++
 static/data/abs/formamide_CC3_aug-cc-pVDZ.dat | 12 ++++-----
 static/data/abs/formamide_CC3_aug-cc-pVTZ.dat | 12 ++++-----
 .../abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat    |  8 +++---
 .../abs/formamide_CCSDT-3_aug-cc-pVTZ.dat     |  8 +++---
 static/data/abs/formamide_CCSDT_6-31+G(d).dat | 13 ++++++++++
 .../data/abs/formamide_CCSDT_aug-cc-pVDZ.dat  | 12 ++++-----
 .../data/abs/formamide_CCSDT_aug-cc-pVTZ.dat  |  6 ++---
 .../data/abs/formamide_CCSD_aug-cc-pVTZ.dat   | 12 ++++-----
 .../data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat | 12 ++++-----
 .../abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat     | 12 ++++-----
 .../abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat  |  8 +++---
 .../abs/formamide_TBE(FC)_aug-cc-pVTZ.dat     | 12 ++++-----
 static/data/abs/formamide_TBE_CBS.dat         | 12 ++++-----
 .../data/abs/formamide_exFCI_aug-cc-pVDZ.dat  | 10 +++----
 .../data/abs/formamide_exFCI_aug-cc-pVTZ.dat  |  8 +++---
 static/data/abs/formamide_exp.dat             | 12 ++++-----
 .../abs/hydrogen_chloride_CC3_6-31+G(d).dat   | 11 ++++++++
 .../abs/hydrogen_chloride_CC3_aug-cc-pVDZ.dat | 11 ++++++++
 .../abs/hydrogen_chloride_CC3_aug-cc-pVQZ.dat | 11 ++++++++
 .../hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat | 11 ++++++++
 .../hydrogen_chloride_CCSDTQ_6-31+G(d).dat    | 11 ++++++++
 .../hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat  | 11 ++++++++
 .../abs/hydrogen_chloride_CCSDT_6-31+G(d).dat | 11 ++++++++
 .../hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat   | 11 ++++++++
 .../hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat   | 11 ++++++++
 .../hydrogen_chloride_exFCI_aug-cc-pVDZ.dat   | 11 ++++++++
 .../hydrogen_chloride_exFCI_aug-cc-pVQZ.dat   | 11 ++++++++
 .../hydrogen_chloride_exFCI_aug-cc-pVTZ.dat   | 11 ++++++++
 .../abs/hydrogen_sulfide_CC3_6-31+G(d).dat    | 14 ++++++++++
 .../abs/hydrogen_sulfide_CC3_aug-cc-pVQZ.dat  |  2 +-
 .../abs/hydrogen_sulfide_CC3_aug-cc-pVTZ.dat  |  8 +++---
 .../hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat  |  2 +-
 .../abs/hydrogen_sulfide_CCSDTQ_6-31+G(d).dat | 14 ++++++++++
 .../hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat   |  2 +-
 .../hydrogen_sulfide_CCSDTQ_aug-cc-pVTZ.dat   |  8 +++---
 .../abs/hydrogen_sulfide_CCSDT_6-31+G(d).dat  | 14 ++++++++++
 .../hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat    |  2 +-
 .../hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat    |  8 +++---
 .../hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat    |  2 +-
 static/data/abs/ketene_ADC(2)_aug-cc-pVTZ.dat |  2 +-
 static/data/abs/ketene_ADC(3)_aug-cc-pVTZ.dat |  2 +-
 static/data/abs/ketene_CC2_aug-cc-pVTZ.dat    |  2 +-
 .../data/abs/ketene_CC3(FC)_aug-cc-pVDZ.dat   |  2 +-
 .../data/abs/ketene_CC3(FC)_aug-cc-pVQZ.dat   |  2 +-
 .../data/abs/ketene_CC3(FC)_aug-cc-pVTZ.dat   |  2 +-
 .../data/abs/ketene_CC3(Full)_aug-cc-pVQZ.dat |  2 +-
 .../abs/ketene_CC3(Full)_d-aug-cc-pVQZ.dat    |  2 +-
 static/data/abs/ketene_CC3_6-31+G(d).dat      | 17 ++++++++++++
 static/data/abs/ketene_CC3_aug-cc-pVDZ.dat    |  2 +-
 static/data/abs/ketene_CC3_aug-cc-pVTZ.dat    | 14 +++++-----
 static/data/abs/ketene_CCSDT_6-31+G(d).dat    | 17 ++++++++++++
 static/data/abs/ketene_CCSDT_aug-cc-pVDZ.dat  |  2 +-
 static/data/abs/ketene_CCSDT_aug-cc-pVTZ.dat  | 14 +++++-----
 static/data/abs/ketene_CCSD_aug-cc-pVTZ.dat   |  2 +-
 static/data/abs/ketene_CIS(D)_aug-cc-pVTZ.dat |  2 +-
 .../data/abs/ketene_CIS(D∞)_aug-cc-pVTZ.dat   |  2 +-
 .../abs/ketene_STEOM-CCSD_aug-cc-pVTZ.dat     |  2 +-
 .../data/abs/ketene_TBE(FC)_aug-cc-pVTZ.dat   |  2 +-
 static/data/abs/ketene_TBE_CBS.dat            |  2 +-
 static/data/abs/ketene_exFCI_aug-cc-pVDZ.dat  |  2 +-
 static/data/abs/ketene_exFCI_aug-cc-pVTZ.dat  |  2 +-
 static/data/abs/ketene_exp.dat                |  2 +-
 .../abs/methanimine_ADC(2)_aug-cc-pVTZ.dat    |  4 +--
 .../abs/methanimine_ADC(3)_aug-cc-pVTZ.dat    |  4 +--
 .../data/abs/methanimine_CC2_aug-cc-pVTZ.dat  |  4 +--
 .../abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat   |  4 +--
 .../abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat   |  4 +--
 .../abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat   |  4 +--
 .../abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat |  4 +--
 .../abs/methanimine_CC3(Full)_aug-cc-pV5Z.dat |  4 +--
 .../abs/methanimine_CC3(Full)_aug-cc-pVQZ.dat |  4 +--
 .../methanimine_CC3(Full)_d-aug-cc-pVQZ.dat   |  4 +--
 static/data/abs/methanimine_CC3_6-31+G(d).dat | 12 +++++++++
 .../data/abs/methanimine_CC3_aug-cc-pVDZ.dat  |  4 +--
 .../data/abs/methanimine_CC3_aug-cc-pVTZ.dat  |  4 +--
 .../abs/methanimine_CCSDR(3)_aug-cc-pVTZ.dat  |  2 +-
 .../abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat   |  2 +-
 .../data/abs/methanimine_CCSDTQ_6-31+G(d).dat | 12 +++++++++
 .../abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat    |  4 +--
 .../abs/methanimine_CCSDTQ_aug-cc-pVTZ.dat    |  4 +--
 .../data/abs/methanimine_CCSDT_6-31+G(d).dat  | 12 +++++++++
 .../abs/methanimine_CCSDT_aug-cc-pVDZ.dat     |  4 +--
 .../abs/methanimine_CCSDT_aug-cc-pVTZ.dat     |  4 +--
 .../data/abs/methanimine_CCSD_aug-cc-pVTZ.dat |  4 +--
 .../abs/methanimine_CIS(D)_aug-cc-pVTZ.dat    |  4 +--
 .../abs/methanimine_CIS(D∞)_aug-cc-pVTZ.dat   |  4 +--
 .../methanimine_STEOM-CCSD_aug-cc-pVTZ.dat    |  4 +--
 .../abs/methanimine_TBE(FC)_aug-cc-pVTZ.dat   |  4 +--
 static/data/abs/methanimine_TBE_CBS.dat       |  4 +--
 .../abs/methanimine_exFCI_aug-cc-pVDZ.dat     |  4 +--
 .../abs/methanimine_exFCI_aug-cc-pVTZ.dat     |  4 +--
 .../abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat |  8 +++---
 .../abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat | 10 +++----
 .../abs/nitrosomethane_CC2_aug-cc-pVTZ.dat    |  8 +++---
 .../nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat    | 10 +++----
 .../nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat    | 10 +++----
 .../nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat    | 10 +++----
 .../nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat  | 10 +++----
 .../data/abs/nitrosomethane_CC3_6-31+G(d).dat | 14 ++++++++++
 .../abs/nitrosomethane_CC3_aug-cc-pVDZ.dat    | 10 +++----
 .../abs/nitrosomethane_CC3_aug-cc-pVTZ.dat    | 10 +++----
 .../nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat   |  4 +--
 .../nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat    |  6 ++---
 .../abs/nitrosomethane_CCSDT_6-31+G(d).dat    | 14 ++++++++++
 .../abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat  | 10 +++----
 .../abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat  |  8 +++---
 .../abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat   |  8 +++---
 .../abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat |  8 +++---
 .../nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat    |  8 +++---
 .../nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat |  8 +++---
 .../nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat    | 10 +++----
 static/data/abs/nitrosomethane_TBE_CBS.dat    | 10 +++----
 .../abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat  | 10 +++----
 .../abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat  | 10 +++----
 static/data/abs/nitrosomethane_exp.dat        |  2 +-
 .../streptocyanine-c1_CC3(FC)_aug-cc-pVDZ.dat | 12 +++++++++
 .../streptocyanine-c1_CC3(FC)_aug-cc-pVQZ.dat | 12 +++++++++
 .../streptocyanine-c1_CC3(FC)_aug-cc-pVTZ.dat | 12 +++++++++
 ...treptocyanine-c1_CC3(Full)_aug-cc-pVQZ.dat | 12 +++++++++
 .../abs/streptocyanine-c1_CC3_6-31+G(d).dat   | 12 +++++++++
 .../abs/streptocyanine-c1_CCSDT_6-31+G(d).dat | 12 +++++++++
 .../abs/thioformaldehyde_CC3_6-31+G(d).dat    | 16 ++++++++++++
 .../abs/thioformaldehyde_CC3_aug-cc-pVTZ.dat  | 12 ++++-----
 .../abs/thioformaldehyde_CCSDTQ_6-31+G(d).dat | 16 ++++++++++++
 .../abs/thioformaldehyde_CCSDT_6-31+G(d).dat  | 16 ++++++++++++
 .../thioformaldehyde_CCSDT_aug-cc-pVTZ.dat    | 12 ++++-----
 static/data/abs/water_CC3_6-31+G(d).dat       | 16 ++++++++++++
 static/data/abs/water_CC3_aug-cc-pVTZ.dat     | 12 ++++-----
 static/data/abs/water_CCSDTQ_6-31+G(d).dat    | 16 ++++++++++++
 static/data/abs/water_CCSDTQ_aug-cc-pVTZ.dat  | 12 ++++-----
 static/data/abs/water_CCSDT_6-31+G(d).dat     | 16 ++++++++++++
 static/data/abs/water_CCSDT_aug-cc-pVTZ.dat   | 12 ++++-----
 static/data/abs/water_TBE(FC)_aug-cc-pVTZ.dat | 12 ++++-----
 static/data/fluo/acetylene_CC3_6-31+G(d).dat  | 12 +++++++++
 .../data/fluo/acetylene_CC3_aug-cc-pVTZ.dat   |  4 +--
 .../data/fluo/acetylene_CCSDTQ_6-31+G(d).dat  | 12 +++++++++
 .../data/fluo/acetylene_CCSDT_6-31+G(d).dat   | 12 +++++++++
 .../data/fluo/acetylene_CCSDT_aug-cc-pVTZ.dat |  4 +--
 .../fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat  |  2 +-
 .../fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat  |  2 +-
 .../fluo/diazomethane_CC2_aug-cc-pVTZ.dat     |  2 +-
 .../fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat |  2 +-
 .../fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat |  2 +-
 .../fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat |  2 +-
 .../diazomethane_CC3(Full)_aug-cc-pVQZ.dat    |  2 +-
 .../diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat  |  2 +-
 .../data/fluo/diazomethane_CC3_6-31+G(d).dat  | 11 ++++++++
 .../fluo/diazomethane_CC3_aug-cc-pVDZ.dat     |  2 +-
 .../fluo/diazomethane_CC3_aug-cc-pVTZ.dat     |  2 +-
 .../diazomethane_CCSDR(3)_aug-cc-pVTZ.dat     |  2 +-
 .../fluo/diazomethane_CCSDT-3_aug-cc-pVTZ.dat |  2 +-
 .../fluo/diazomethane_CCSDT_6-31+G(d).dat     | 11 ++++++++
 .../fluo/diazomethane_CCSDT_aug-cc-pVDZ.dat   |  2 +-
 .../fluo/diazomethane_CCSDT_aug-cc-pVTZ.dat   |  2 +-
 .../fluo/diazomethane_CCSD_aug-cc-pVTZ.dat    |  2 +-
 .../fluo/diazomethane_CIS(D)_aug-cc-pVTZ.dat  |  2 +-
 .../fluo/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat |  2 +-
 .../diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat   |  2 +-
 .../fluo/diazomethane_TBE(FC)_aug-cc-pVTZ.dat |  2 +-
 static/data/fluo/diazomethane_TBE_CBS.dat     |  2 +-
 .../fluo/diazomethane_exFCI_aug-cc-pVDZ.dat   |  2 +-
 .../fluo/diazomethane_exFCI_aug-cc-pVTZ.dat   |  2 +-
 .../data/fluo/formaldehyde_CC3_6-31+G(d).dat  | 11 ++++++++
 .../fluo/formaldehyde_CC3_aug-cc-pVTZ.dat     |  2 +-
 .../fluo/formaldehyde_CCSDTQ_6-31+G(d).dat    | 11 ++++++++
 .../fluo/formaldehyde_CCSDT_6-31+G(d).dat     | 11 ++++++++
 .../fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat   |  2 +-
 .../fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat |  4 +--
 .../data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat   |  2 +-
 .../data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat   |  2 +-
 static/data/fluo/ketene_CC2_aug-cc-pVTZ.dat   |  2 +-
 .../data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat  |  2 +-
 .../data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat  |  2 +-
 .../data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat  |  2 +-
 .../fluo/ketene_CC3(Full)_aug-cc-pVQZ.dat     |  2 +-
 .../fluo/ketene_CC3(Full)_d-aug-cc-pVQZ.dat   |  2 +-
 static/data/fluo/ketene_CC3_6-31+G(d).dat     | 11 ++++++++
 static/data/fluo/ketene_CC3_aug-cc-pVDZ.dat   |  2 +-
 static/data/fluo/ketene_CC3_aug-cc-pVTZ.dat   |  2 +-
 .../data/fluo/ketene_CCSDR(3)_aug-cc-pVTZ.dat |  2 +-
 .../data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat  |  2 +-
 static/data/fluo/ketene_CCSDT_6-31+G(d).dat   | 11 ++++++++
 static/data/fluo/ketene_CCSDT_aug-cc-pVDZ.dat |  2 +-
 static/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat |  2 +-
 static/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat  |  2 +-
 .../data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat   |  2 +-
 .../data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat  |  6 ++---
 .../fluo/ketene_STEOM-CCSD_aug-cc-pVTZ.dat    |  2 +-
 .../data/fluo/ketene_TBE(FC)_aug-cc-pVTZ.dat  |  2 +-
 static/data/fluo/ketene_TBE_CBS.dat           |  2 +-
 static/data/fluo/ketene_exFCI_aug-cc-pVDZ.dat |  2 +-
 static/data/fluo/ketene_exFCI_aug-cc-pVTZ.dat |  2 +-
 .../nitrosomethane_ADC(2)_aug-cc-pVTZ.dat     |  2 +-
 .../nitrosomethane_ADC(3)_aug-cc-pVTZ.dat     |  2 +-
 .../fluo/nitrosomethane_CC2_aug-cc-pVTZ.dat   |  2 +-
 .../nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat    |  2 +-
 .../nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat    |  2 +-
 .../nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat    |  2 +-
 .../nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat  |  2 +-
 .../fluo/nitrosomethane_CC3_6-31+G(d).dat     | 11 ++++++++
 .../fluo/nitrosomethane_CC3_aug-cc-pVDZ.dat   |  2 +-
 .../fluo/nitrosomethane_CC3_aug-cc-pVTZ.dat   |  2 +-
 .../nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat   |  2 +-
 .../nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat    |  2 +-
 .../fluo/nitrosomethane_CCSDT_6-31+G(d).dat   | 11 ++++++++
 .../fluo/nitrosomethane_CCSDT_aug-cc-pVDZ.dat |  2 +-
 .../fluo/nitrosomethane_CCSDT_aug-cc-pVTZ.dat |  2 +-
 .../fluo/nitrosomethane_CCSD_aug-cc-pVTZ.dat  |  2 +-
 .../nitrosomethane_CIS(D)_aug-cc-pVTZ.dat     |  2 +-
 .../nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat    |  2 +-
 .../nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat |  2 +-
 .../nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat    |  2 +-
 static/data/fluo/nitrosomethane_TBE_CBS.dat   |  2 +-
 .../fluo/nitrosomethane_exFCI_aug-cc-pVDZ.dat |  2 +-
 .../fluo/nitrosomethane_exFCI_aug-cc-pVTZ.dat |  2 +-
 .../thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat   |  2 +-
 .../thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat   |  2 +-
 .../fluo/thioformaldehyde_CC2_aug-cc-pVTZ.dat |  2 +-
 .../thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat  |  2 +-
 .../thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat  |  2 +-
 .../thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat  |  2 +-
 ...thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat |  2 +-
 ...thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat |  2 +-
 ...thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat |  2 +-
 ...ioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat |  2 +-
 .../fluo/thioformaldehyde_CC3_6-31+G(d).dat   | 11 ++++++++
 .../fluo/thioformaldehyde_CC3_aug-cc-pVDZ.dat |  2 +-
 .../fluo/thioformaldehyde_CC3_aug-cc-pVTZ.dat |  2 +-
 .../thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat |  2 +-
 .../thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat  |  2 +-
 .../thioformaldehyde_CCSDTQ_6-31+G(d).dat     | 11 ++++++++
 .../thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat   |  2 +-
 .../thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat   |  2 +-
 .../fluo/thioformaldehyde_CCSDT_6-31+G(d).dat | 11 ++++++++
 .../thioformaldehyde_CCSDT_aug-cc-pVDZ.dat    |  2 +-
 .../thioformaldehyde_CCSDT_aug-cc-pVTZ.dat    |  2 +-
 .../thioformaldehyde_CCSD_aug-cc-pVTZ.dat     |  2 +-
 .../thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat   |  2 +-
 .../thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat  |  2 +-
 ...hioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat |  2 +-
 .../thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat  |  2 +-
 static/data/fluo/thioformaldehyde_TBE_CBS.dat |  2 +-
 .../thioformaldehyde_exFCI_aug-cc-pVDZ.dat    |  2 +-
 .../thioformaldehyde_exFCI_aug-cc-pVTZ.dat    |  2 +-
 371 files changed, 1781 insertions(+), 691 deletions(-)
 rename static/data/abs/{acetaldehyde_TBE(FC)_aug-cc-pVTZ .dat => acetaldehyde_CC3_6-31+G(d).dat} (52%)
 create mode 100644 static/data/abs/acetaldehyde_CCSDT_6-31+G(d).dat
 create mode 100644 static/data/abs/acetylene_CC3_6-31+G(d).dat
 create mode 100644 static/data/abs/acetylene_CCSDTQ_6-31+G(d).dat
 create mode 100644 static/data/abs/acetylene_CCSDT_6-31+G(d).dat
 create mode 100644 static/data/abs/ammonia_CC3_6-31+G(d).dat
 create mode 100644 static/data/abs/ammonia_CCSDTQ_6-31+G(d).dat
 create mode 100644 static/data/abs/ammonia_CCSDT_6-31+G(d).dat
 create mode 100644 static/data/abs/carbon_monoxyde_CC3_6-31+G(d).dat
 create mode 100644 static/data/abs/carbon_monoxyde_CCSDTQ_6-31+G(d).dat
 create mode 100644 static/data/abs/carbon_monoxyde_CCSDT_6-31+G(d).dat
 create mode 100644 static/data/abs/carbon_monoxyde_TBE(FC)_aug-cc-pVTZ.dat
 create mode 100644 static/data/abs/carbon_monoxyde_TBE_CBS.dat
 create mode 100644 static/data/abs/cyclopropene_CC3_6-31+G(d).dat
 create mode 100644 static/data/abs/cyclopropene_CCSDT_6-31+G(d).dat
 create mode 100644 static/data/abs/diazomethane_CC3_6-31+G(d).dat
 create mode 100644 static/data/abs/diazomethane_CCSDT_6-31+G(d).dat
 create mode 100644 static/data/abs/dinitrogen_CC3_6-31+G(d).dat
 create mode 100644 static/data/abs/dinitrogen_CCSDTQ_6-31+G(d).dat
 create mode 100644 static/data/abs/dinitrogen_CCSDT_6-31+G(d).dat
 create mode 100644 static/data/abs/ethylene_CC3_6-31+G(d).dat
 create mode 100644 static/data/abs/ethylene_CCSDTQ_6-31+G(d).dat
 create mode 100644 static/data/abs/ethylene_CCSDT_6-31+G(d).dat
 create mode 100644 static/data/abs/formaldehyde_CC3_6-31+G(d).dat
 create mode 100644 static/data/abs/formaldehyde_CCSDTQ_6-31+G(d).dat
 create mode 100644 static/data/abs/formaldehyde_CCSDT_6-31+G(d).dat
 create mode 100644 static/data/abs/formamide_CC3_6-31+G(d).dat
 create mode 100644 static/data/abs/formamide_CCSDT_6-31+G(d).dat
 create mode 100644 static/data/abs/hydrogen_chloride_CC3_6-31+G(d).dat
 create mode 100644 static/data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ.dat
 create mode 100644 static/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ.dat
 create mode 100644 static/data/abs/hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat
 create mode 100644 static/data/abs/hydrogen_chloride_CCSDTQ_6-31+G(d).dat
 create mode 100644 static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat
 create mode 100644 static/data/abs/hydrogen_chloride_CCSDT_6-31+G(d).dat
 create mode 100644 static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat
 create mode 100644 static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat
 create mode 100644 static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVDZ.dat
 create mode 100644 static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVQZ.dat
 create mode 100644 static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVTZ.dat
 create mode 100644 static/data/abs/hydrogen_sulfide_CC3_6-31+G(d).dat
 create mode 100644 static/data/abs/hydrogen_sulfide_CCSDTQ_6-31+G(d).dat
 create mode 100644 static/data/abs/hydrogen_sulfide_CCSDT_6-31+G(d).dat
 create mode 100644 static/data/abs/ketene_CC3_6-31+G(d).dat
 create mode 100644 static/data/abs/ketene_CCSDT_6-31+G(d).dat
 create mode 100644 static/data/abs/methanimine_CC3_6-31+G(d).dat
 create mode 100644 static/data/abs/methanimine_CCSDTQ_6-31+G(d).dat
 create mode 100644 static/data/abs/methanimine_CCSDT_6-31+G(d).dat
 create mode 100644 static/data/abs/nitrosomethane_CC3_6-31+G(d).dat
 create mode 100644 static/data/abs/nitrosomethane_CCSDT_6-31+G(d).dat
 create mode 100644 static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVDZ.dat
 create mode 100644 static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVQZ.dat
 create mode 100644 static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVTZ.dat
 create mode 100644 static/data/abs/streptocyanine-c1_CC3(Full)_aug-cc-pVQZ.dat
 create mode 100644 static/data/abs/streptocyanine-c1_CC3_6-31+G(d).dat
 create mode 100644 static/data/abs/streptocyanine-c1_CCSDT_6-31+G(d).dat
 create mode 100644 static/data/abs/thioformaldehyde_CC3_6-31+G(d).dat
 create mode 100644 static/data/abs/thioformaldehyde_CCSDTQ_6-31+G(d).dat
 create mode 100644 static/data/abs/thioformaldehyde_CCSDT_6-31+G(d).dat
 create mode 100644 static/data/abs/water_CC3_6-31+G(d).dat
 create mode 100644 static/data/abs/water_CCSDTQ_6-31+G(d).dat
 create mode 100644 static/data/abs/water_CCSDT_6-31+G(d).dat
 create mode 100644 static/data/fluo/acetylene_CC3_6-31+G(d).dat
 create mode 100644 static/data/fluo/acetylene_CCSDTQ_6-31+G(d).dat
 create mode 100644 static/data/fluo/acetylene_CCSDT_6-31+G(d).dat
 create mode 100644 static/data/fluo/diazomethane_CC3_6-31+G(d).dat
 create mode 100644 static/data/fluo/diazomethane_CCSDT_6-31+G(d).dat
 create mode 100644 static/data/fluo/formaldehyde_CC3_6-31+G(d).dat
 create mode 100644 static/data/fluo/formaldehyde_CCSDTQ_6-31+G(d).dat
 create mode 100644 static/data/fluo/formaldehyde_CCSDT_6-31+G(d).dat
 create mode 100644 static/data/fluo/ketene_CC3_6-31+G(d).dat
 create mode 100644 static/data/fluo/ketene_CCSDT_6-31+G(d).dat
 create mode 100644 static/data/fluo/nitrosomethane_CC3_6-31+G(d).dat
 create mode 100644 static/data/fluo/nitrosomethane_CCSDT_6-31+G(d).dat
 create mode 100644 static/data/fluo/thioformaldehyde_CC3_6-31+G(d).dat
 create mode 100644 static/data/fluo/thioformaldehyde_CCSDTQ_6-31+G(d).dat
 create mode 100644 static/data/fluo/thioformaldehyde_CCSDT_6-31+G(d).dat

diff --git a/static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat
index 86882ecb..7c7e6f3f 100644
--- a/static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat
+++ b/static/data/abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat
@@ -8,5 +8,5 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    4.24          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    3.83          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    4.24          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    3.83          _              _            false
diff --git a/static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat
index 0f970da8..e1574f9e 100644
--- a/static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat
+++ b/static/data/abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat
@@ -8,5 +8,5 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    4.29          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    3.89          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    4.29          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    3.89          _              _            false
diff --git a/static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat
index 3c143c91..f09ee82b 100644
--- a/static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat
+++ b/static/data/abs/acetaldehyde_CC2_aug-cc-pVTZ.dat
@@ -8,5 +8,5 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    4.41          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    3.98          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    4.41          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    3.98          _              _            false
diff --git a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat
index 5b44ab2a..b4484fbc 100644
--- a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat
+++ b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat
@@ -8,5 +8,5 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               4.34          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (n \rightarrow \pi^\star)               3.96          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               4.34          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               3.96          _              _            false
diff --git a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat
index a328fe32..aad313dd 100644
--- a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat
+++ b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat
@@ -8,5 +8,5 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               4.32          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (n \rightarrow \pi^\star)               3.97          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               4.32          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               3.97          _              _            false
diff --git a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat
index d0d9af62..b74ceb39 100644
--- a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat
+++ b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat
@@ -8,5 +8,5 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               4.31          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (n \rightarrow \pi^\star)               3.95          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               4.31          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               3.95          _              _            false
diff --git a/static/data/abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat
index 4b25fdc8..ffb8e269 100644
--- a/static/data/abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat
+++ b/static/data/abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat
@@ -8,5 +8,5 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               4.31          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (n \rightarrow \pi^\star)               3.96          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               4.31          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               3.96          _              _            false
diff --git a/static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ .dat b/static/data/abs/acetaldehyde_CC3_6-31+G(d).dat
similarity index 52%
rename from static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ .dat
rename to static/data/abs/acetaldehyde_CC3_6-31+G(d).dat
index 08ce115d..ec4c318e 100644
--- a/static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ .dat	
+++ b/static/data/abs/acetaldehyde_CC3_6-31+G(d).dat
@@ -1,12 +1,12 @@
 # Molecule : Acetaldehyde
 # Comment  : 
-# code     : MRCC
-# method   : TBE(FC),aug-cc-pVTZ 
-# geom     : CC3,aug-cc-pVTZ 
-# DOI      : 10.1021/acs.jctc.8b00406
+# code     : 
+# method   : CC3,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    4.31          91.3           0.0          false
-  1       1      A_1       1       3     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    3.97          97.9           _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    4.39          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    4.04          _              _            false
diff --git a/static/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat b/static/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat
index 327b2b71..3b54087a 100644
--- a/static/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat
+++ b/static/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat
@@ -8,5 +8,5 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               4.34          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (n \rightarrow \pi^\star)               3.96          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               4.34          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               3.96          _              _            false
diff --git a/static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat
index ee084e5d..07c6ad1e 100644
--- a/static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat
+++ b/static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat
@@ -8,5 +8,5 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               4.31          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (n \rightarrow \pi^\star)               3.95          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    4.31          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    3.95          _              _            false
diff --git a/static/data/abs/acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat
index 24eac7f7..89c3a011 100644
--- a/static/data/abs/acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat
+++ b/static/data/abs/acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    4.31          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    4.31          _              _            false
diff --git a/static/data/abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat
index 927c46a6..7d957652 100644
--- a/static/data/abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat
+++ b/static/data/abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    4.32          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    4.32          _              _            false
diff --git a/static/data/abs/acetaldehyde_CCSDT_6-31+G(d).dat b/static/data/abs/acetaldehyde_CCSDT_6-31+G(d).dat
new file mode 100644
index 00000000..407d4518
--- /dev/null
+++ b/static/data/abs/acetaldehyde_CCSDT_6-31+G(d).dat
@@ -0,0 +1,12 @@
+# Molecule : Acetaldehyde
+# Comment  : 
+# code     : 
+# method   : CCSDT,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    4.37          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    4.02          _              _            false
diff --git a/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat
index 6bf12a81..75a881e2 100644
--- a/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat
+++ b/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat
@@ -8,5 +8,5 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               4.32          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (n \rightarrow \pi^\star)               3.95          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               4.32          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               3.95          _              _            false
diff --git a/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat
index dc2e97b7..fbd3c5f9 100644
--- a/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat
+++ b/static/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat
@@ -8,5 +8,5 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               4.29          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (n \rightarrow \pi^\star)               3.94          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    4.29          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    3.94          _              _            false
diff --git a/static/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat
index 3742696b..c55322d4 100644
--- a/static/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat
+++ b/static/data/abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat
@@ -8,5 +8,5 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    4.36          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    3.95          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    4.36          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    3.95          _              _            false
diff --git a/static/data/abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat
index 45667468..98e2426c 100644
--- a/static/data/abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat
+++ b/static/data/abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat
@@ -8,5 +8,5 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    4.36          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    3.96          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    4.36          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    3.96          _              _            false
diff --git a/static/data/abs/acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat
index 8214be57..8855e3b4 100644
--- a/static/data/abs/acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat
+++ b/static/data/abs/acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat
@@ -8,5 +8,5 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    4.24          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    3.83          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    4.24          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    3.83          _              _            false
diff --git a/static/data/abs/acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat
index ca68a4eb..e26e7b36 100644
--- a/static/data/abs/acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat
+++ b/static/data/abs/acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat
@@ -8,5 +8,5 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    4.25          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    3.95          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    4.25          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    3.95          _              _            false
diff --git a/static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ.dat
index b1c015d8..c4914ffa 100644
--- a/static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ.dat
+++ b/static/data/abs/acetaldehyde_TBE(FC)_aug-cc-pVTZ.dat
@@ -1,12 +1,12 @@
 # Molecule : Acetaldehyde
 # Comment  : 
-# code     : 
-# method   : TBE(FC),aug-cc-pVTZ
+# code     : MRCC
+# method   : TBE(FC),aug-cc-pVTZ 
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    4.31          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    3.97          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    4.31          91.3           0.000        false
+  1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    3.97          97.9           _            false
diff --git a/static/data/abs/acetaldehyde_TBE_CBS.dat b/static/data/abs/acetaldehyde_TBE_CBS.dat
index 28abab5f..093d5148 100644
--- a/static/data/abs/acetaldehyde_TBE_CBS.dat
+++ b/static/data/abs/acetaldehyde_TBE_CBS.dat
@@ -8,5 +8,5 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    4.31          91.3           0.0          false
-  1       1      A_1       1       3     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    3.98          97.9           _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    4.31          91.3           0.000        false
+  1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    3.98          97.9           _            false
diff --git a/static/data/abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat b/static/data/abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat
index 64b70496..b0ac8e5d 100644
--- a/static/data/abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat
+++ b/static/data/abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat
@@ -8,5 +8,5 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               4.34          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (n \rightarrow \pi^\star)               3.98          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               4.34          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               3.98          _              _            false
diff --git a/static/data/abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat
index fe1e2d0e..695d58b0 100644
--- a/static/data/abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat
+++ b/static/data/abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat
@@ -8,5 +8,5 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               4.31          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (n \rightarrow \pi^\star)               4.0           _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               4.31          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               4.0           _              _            false
diff --git a/static/data/abs/acetaldehyde_exp.dat b/static/data/abs/acetaldehyde_exp.dat
index 01a7c1b3..5dd80da3 100644
--- a/static/data/abs/acetaldehyde_exp.dat
+++ b/static/data/abs/acetaldehyde_exp.dat
@@ -8,5 +8,5 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               4.27          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (n \rightarrow \pi^\star)               3.97          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               4.27          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               3.97          _              _            false
diff --git a/static/data/abs/acetylene_CC3_6-31+G(d).dat b/static/data/abs/acetylene_CC3_6-31+G(d).dat
new file mode 100644
index 00000000..f54aecfb
--- /dev/null
+++ b/static/data/abs/acetylene_CC3_6-31+G(d).dat
@@ -0,0 +1,15 @@
+# Molecule : Acetylene
+# Comment  : 
+# code     : 
+# method   : CC3,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     \Sigma_u^-   (\mathrm{V};\pi \rightarrow \pi^\star)  7.40          _              _            false
+  1       1      A_1       1       1     \Delta_u     (\mathrm{V};\pi \rightarrow \pi^\star)  7.72          _              _            false
+  1       1      A_1       1       3     \Sigma_u^+   (\mathrm{V};\pi \rightarrow \pi^\star)  5.49          _              _            false
+  1       1      A_1       1       3     \Delta_u     (\mathrm{V};\pi \rightarrow \pi^\star)  6.57          _              _            false
+  1       1      A_1       1       3     \Sigma_u^-   (\mathrm{V};\pi \rightarrow \pi^\star)  7.28          _              _            false
diff --git a/static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat
index 98094794..fbff6b41 100644
--- a/static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat
+++ b/static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat
@@ -8,8 +8,8 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     \Sigma_u^-   (\pi \rightarrow \pi^\star)             7.09          _              _            false
-  1       1      A_1       1       1     \Delta_u     (\pi \rightarrow \pi^\star)             7.42          _              _            false
-  1       1      A_1       1       3     \Sigma_u^+   (\pi \rightarrow \pi^\star)             5.50          _              _            false
-  1       1      A_1       1       3     \Delta_u     (\pi \rightarrow \pi^\star)             6.40          _              _            false
-  1       1      A_1       1       3     \Sigma_u^-   (\pi \rightarrow \pi^\star)             7.07          _              _            false
+  1       1      A_1       1       1     \Sigma_u^-   (\mathrm{V};\pi \rightarrow \pi^\star)  7.09          _              _            false
+  1       1      A_1       1       1     \Delta_u     (\mathrm{V};\pi \rightarrow \pi^\star)  7.42          _              _            false
+  1       1      A_1       1       3     \Sigma_u^+   (\mathrm{V};\pi \rightarrow \pi^\star)  5.50          _              _            false
+  1       1      A_1       1       3     \Delta_u     (\mathrm{V};\pi \rightarrow \pi^\star)  6.40          _              _            false
+  1       1      A_1       1       3     \Sigma_u^-   (\mathrm{V};\pi \rightarrow \pi^\star)  7.07          _              _            false
diff --git a/static/data/abs/acetylene_CCSDTQ_6-31+G(d).dat b/static/data/abs/acetylene_CCSDTQ_6-31+G(d).dat
new file mode 100644
index 00000000..b21ca51e
--- /dev/null
+++ b/static/data/abs/acetylene_CCSDTQ_6-31+G(d).dat
@@ -0,0 +1,14 @@
+# Molecule : Acetylene
+# Comment  : 
+# code     : 
+# method   : CCSDTQ,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     \Sigma_u^-   (\mathrm{V};\pi \rightarrow \pi^\star)  7.40          _              _            false
+  1       1      A_1       1       1     \Delta_u     (\mathrm{V};\pi \rightarrow \pi^\star)  7.73          _              _            false
+  1       1      A_1       1       3     \Delta_u     (\mathrm{V};\pi \rightarrow \pi^\star)  6.57          _              _            false
+  1       1      A_1       1       3     \Sigma_u^-   (\mathrm{V};\pi \rightarrow \pi^\star)  7.28          _              _            false
diff --git a/static/data/abs/acetylene_CCSDT_6-31+G(d).dat b/static/data/abs/acetylene_CCSDT_6-31+G(d).dat
new file mode 100644
index 00000000..b6e33f5a
--- /dev/null
+++ b/static/data/abs/acetylene_CCSDT_6-31+G(d).dat
@@ -0,0 +1,15 @@
+# Molecule : Acetylene
+# Comment  : 
+# code     : 
+# method   : CCSDT,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     \Sigma_u^-   (\mathrm{V};\pi \rightarrow \pi^\star)  7.40          _              _            false
+  1       1      A_1       1       1     \Delta_u     (\mathrm{V};\pi \rightarrow \pi^\star)  7.73          _              _            false
+  1       1      A_1       1       3     \Sigma_u^+   (\mathrm{V};\pi \rightarrow \pi^\star)  5.51          _              _            false
+  1       1      A_1       1       3     \Delta_u     (\mathrm{V};\pi \rightarrow \pi^\star)  6.57          _              _            false
+  1       1      A_1       1       3     \Sigma_u^-   (\mathrm{V};\pi \rightarrow \pi^\star)  7.28          _              _            false
diff --git a/static/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat
index 41bec51c..3417f2d7 100644
--- a/static/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat
+++ b/static/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat
@@ -8,7 +8,8 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     \Sigma_u^-   (\pi \rightarrow \pi^\star)             7.09          _              _            false
-  1       1      A_1       1       1     \Delta_u     (\pi \rightarrow \pi^\star)             7.43          _              _            false
-  1       1      A_1       1       3     \Sigma_u^+   (\pi \rightarrow \pi^\star)             5.51          _              _            false
-  1       1      A_1       1       3     \Delta_u     (\pi \rightarrow \pi^\star)             6.39          _              _            false
+  1       1      A_1       1       1     \Sigma_u^-   (\mathrm{V};\pi \rightarrow \pi^\star)  7.09          _              _            false
+  1       1      A_1       1       1     \Delta_u     (\mathrm{V};\pi \rightarrow \pi^\star)  7.43          _              _            false
+  1       1      A_1       1       3     \Sigma_u^+   (\mathrm{V};\pi \rightarrow \pi^\star)  5.51          _              _            false
+  1       1      A_1       1       3     \Delta_u     (\mathrm{V};\pi \rightarrow \pi^\star)  6.39          _              _            false
+  1       1      A_1       1       3     \Sigma_u^-   (\mathrm{V};\pi \rightarrow \pi^\star)  7.08          _              _            false
diff --git a/static/data/abs/ammonia_CC3_6-31+G(d).dat b/static/data/abs/ammonia_CC3_6-31+G(d).dat
new file mode 100644
index 00000000..d17aa6b0
--- /dev/null
+++ b/static/data/abs/ammonia_CC3_6-31+G(d).dat
@@ -0,0 +1,15 @@
+# Molecule : Ammonia
+# Comment  : 
+# code     : 
+# method   : CC3,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     A_2          (\mathrm{R};n \rightarrow 3s)           6.96          _              _            false
+  1       1      A_1       1       1     E            (\mathrm{R};n \rightarrow 3p)           8.95          _              _            false
+  1       1      A_1       2       1     A_1          (\mathrm{R};n \rightarrow 3p)           10.19         _              _            false
+  1       1      A_1       2       1     A_2          (\mathrm{R};n \rightarrow 4s)           11.65         _              _            false
+  1       1      A_1       1       3     A_2          (\mathrm{R};n \rightarrow 3s)           6.49          _              _            false
diff --git a/static/data/abs/ammonia_CC3_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CC3_aug-cc-pVTZ.dat
index 6b536228..6cd264ff 100644
--- a/static/data/abs/ammonia_CC3_aug-cc-pVTZ.dat
+++ b/static/data/abs/ammonia_CC3_aug-cc-pVTZ.dat
@@ -8,8 +8,8 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A_2          (n \rightarrow 3s)                      6.57          _              _            false
-  1       1      A_1       1       1     E            (n \rightarrow 3p)                      8.15          _              _            false
-  1       1      A_1       2       1     A_1          (n \rightarrow 3p)                      9.32          _              _            false
-  1       1      A_1       2       1     A_2          (n \rightarrow 4s)                      9.95          _              _            false
-  1       1      A_1       1       3     A_2          (n \rightarrow 3s)                      6.29          _              _            false
+  1       1      A_1       1       1     A_2          (\mathrm{R};n \rightarrow 3s)           6.57          _              _            false
+  1       1      A_1       1       1     E            (\mathrm{R};n \rightarrow 3p)           8.15          _              _            false
+  1       1      A_1       2       1     A_1          (\mathrm{R};n \rightarrow 3p)           9.32          _              _            false
+  1       1      A_1       2       1     A_2          (\mathrm{R};n \rightarrow 4s)           9.95          _              _            false
+  1       1      A_1       1       3     A_2          (\mathrm{R};n \rightarrow 3s)           6.29          _              _            false
diff --git a/static/data/abs/ammonia_CCSDTQ_6-31+G(d).dat b/static/data/abs/ammonia_CCSDTQ_6-31+G(d).dat
new file mode 100644
index 00000000..187bd444
--- /dev/null
+++ b/static/data/abs/ammonia_CCSDTQ_6-31+G(d).dat
@@ -0,0 +1,15 @@
+# Molecule : Ammonia
+# Comment  : 
+# code     : 
+# method   : CCSDTQ,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     A_2          (\mathrm{R};n \rightarrow 3s)           6.96          _              _            false
+  1       1      A_1       1       1     E            (\mathrm{R};n \rightarrow 3p)           8.96          _              _            false
+  1       1      A_1       2       1     A_1          (\mathrm{R};n \rightarrow 3p)           10.20         _              _            false
+  1       1      A_1       2       1     A_2          (\mathrm{R};n \rightarrow 4s)           11.64         _              _            false
+  1       1      A_1       1       3     A_2          (\mathrm{R};n \rightarrow 3s)           6.50          _              _            false
diff --git a/static/data/abs/ammonia_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CCSDTQ_aug-cc-pVTZ.dat
index 562dbf9f..491b0075 100644
--- a/static/data/abs/ammonia_CCSDTQ_aug-cc-pVTZ.dat
+++ b/static/data/abs/ammonia_CCSDTQ_aug-cc-pVTZ.dat
@@ -8,6 +8,8 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A_2          (n \rightarrow 3s)                      6.59          _              _            false
-  1       1      A_1       1       1     E            (n \rightarrow 3p)                      8.16          _              _            false
-  1       1      A_1       1       3     A_2          (n \rightarrow 3s)                      6.30          _              _            false
+  1       1      A_1       1       1     A_2          (\mathrm{R};n \rightarrow 3s)           6.59          _              _            false
+  1       1      A_1       1       1     E            (\mathrm{R};n \rightarrow 3p)           8.16          _              _            false
+  1       1      A_1       2       1     A_1          (\mathrm{R};n \rightarrow 3p)           9.34          _              _            false
+  1       1      A_1       2       1     A_2          (\mathrm{R};n \rightarrow 4s)           9.96          _              _            false
+  1       1      A_1       1       3     A_2          (\mathrm{R};n \rightarrow 3s)           6.30          _              _            false
diff --git a/static/data/abs/ammonia_CCSDT_6-31+G(d).dat b/static/data/abs/ammonia_CCSDT_6-31+G(d).dat
new file mode 100644
index 00000000..8e4f24c3
--- /dev/null
+++ b/static/data/abs/ammonia_CCSDT_6-31+G(d).dat
@@ -0,0 +1,15 @@
+# Molecule : Ammonia
+# Comment  : 
+# code     : 
+# method   : CCSDT,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     A_2          (\mathrm{R};n \rightarrow 3s)           6.95          _              _            false
+  1       1      A_1       1       1     E            (\mathrm{R};n \rightarrow 3p)           8.95          _              _            false
+  1       1      A_1       2       1     A_1          (\mathrm{R};n \rightarrow 3p)           10.19         _              _            false
+  1       1      A_1       2       1     A_2          (\mathrm{R};n \rightarrow 4s)           11.64         _              _            false
+  1       1      A_1       1       3     A_2          (\mathrm{R};n \rightarrow 3s)           6.49          _              _            false
diff --git a/static/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat
index d4753f5f..1c126997 100644
--- a/static/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat
+++ b/static/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat
@@ -8,8 +8,8 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A_2          (n \rightarrow 3s)                      6.57          _              _            false
-  1       1      A_1       1       1     E            (n \rightarrow 3p)                      8.14          _              _            false
-  1       1      A_1       2       1     A_1          (n \rightarrow 3p)                      9.31          _              _            false
-  1       1      A_1       2       1     A_2          (n \rightarrow 4s)                      9.94          _              _            false
-  1       1      A_1       1       3     A_2          (n \rightarrow 3s)                      6.29          _              _            false
+  1       1      A_1       1       1     A_2          (\mathrm{R};n \rightarrow 3s)           6.57          _              _            false
+  1       1      A_1       1       1     E            (\mathrm{R};n \rightarrow 3p)           8.14          _              _            false
+  1       1      A_1       2       1     A_1          (\mathrm{R};n \rightarrow 3p)           9.31          _              _            false
+  1       1      A_1       2       1     A_2          (\mathrm{R};n \rightarrow 4s)           9.94          _              _            false
+  1       1      A_1       1       3     A_2          (\mathrm{R};n \rightarrow 3s)           6.29          _              _            false
diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat
index 03308025..1065fc66 100644
--- a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat
+++ b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat
@@ -18,4 +18,4 @@
   1       1      A_1       1       3     \Sigma^+     (\mathrm{V}; \pi \rightarrow \pi^\star) 8.45          _              _            false
   1       1      A_1       1       3     \Delta       (\mathrm{V}; \pi \rightarrow \pi^\star) 9.37          _              _            false
   1       1      A_1       1       3     \Sigma^-     (\mathrm{V}; \pi \rightarrow \pi^\star) 9.89          _              _            false
-  1       1      A_1       1       3     \Sigma^-     (\mathrm{R})                            10.39         _              _            false
+  1       1      A_1       2       3     \Sigma^-     (\mathrm{R})                            10.39         _              _            false
diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat
index 4cb15fbb..6b541271 100644
--- a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat
+++ b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat
@@ -18,4 +18,4 @@
   1       1      A_1       1       3     \Sigma^+     (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48          _              _            false
   1       1      A_1       1       3     \Delta       (\mathrm{V}; \pi \rightarrow \pi^\star) 9.31          _              _            false
   1       1      A_1       1       3     \Sigma^-     (\mathrm{V}; \pi \rightarrow \pi^\star) 9.82          _              _            false
-  1       1      A_1       1       3     \Sigma^-     (\mathrm{R})                            10.44         _              _            false
+  1       1      A_1       2       3     \Sigma^-     (\mathrm{R})                            10.44         _              _            false
diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat
index dfa1b9ec..f9264213 100644
--- a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat
+++ b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat
@@ -18,4 +18,4 @@
   1       1      A_1       1       3     \Sigma^+     (\mathrm{V}; \pi \rightarrow \pi^\star) 8.45          _              _            false
   1       1      A_1       1       3     \Delta       (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30          _              _            false
   1       1      A_1       1       3     \Sigma^-     (\mathrm{V}; \pi \rightarrow \pi^\star) 9.82          _              _            false
-  1       1      A_1       1       3     \Sigma^-     (\mathrm{R})                            10.45         _              _            false
+  1       1      A_1       2       3     \Sigma^-     (\mathrm{R})                            10.45         _              _            false
diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat
index cca4861f..703dcfed 100644
--- a/static/data/abs/carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat
+++ b/static/data/abs/carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat
@@ -18,4 +18,4 @@
   1       1      A_1       1       3     \Sigma^+     (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48          _              _            false
   1       1      A_1       1       3     \Delta       (\mathrm{V}; \pi \rightarrow \pi^\star) 9.31          _              _            false
   1       1      A_1       1       3     \Sigma^-     (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81          _              _            false
-  1       1      A_1       1       3     \Sigma^-     (\mathrm{R})                            10.33         _              _            false
+  1       1      A_1       2       3     \Sigma^-     (\mathrm{R})                            10.33         _              _            false
diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat
index 29e5de5a..72cce780 100644
--- a/static/data/abs/carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat
+++ b/static/data/abs/carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat
@@ -18,4 +18,4 @@
   1       1      A_1       1       3     \Sigma^+     (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48          _              _            false
   1       1      A_1       1       3     \Delta       (\mathrm{V}; \pi \rightarrow \pi^\star) 9.31          _              _            false
   1       1      A_1       1       3     \Sigma^-     (\mathrm{V}; \pi \rightarrow \pi^\star) 9.82          _              _            false
-  1       1      A_1       1       3     \Sigma^-     (\mathrm{R})                            10.33         _              _            false
+  1       1      A_1       2       3     \Sigma^-     (\mathrm{R})                            10.33         _              _            false
diff --git a/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat
index 86373208..7e0fee8f 100644
--- a/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat
+++ b/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat
@@ -18,4 +18,4 @@
   1       1      A_1       1       3     \Sigma^+     (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48          _              _            false
   1       1      A_1       1       3     \Delta       (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30          _              _            false
   1       1      A_1       1       3     \Sigma^-     (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81          _              _            false
-  1       1      A_1       1       3     \Sigma^-     (\mathrm{R})                            10.42         _              _            false
+  1       1      A_1       2       3     \Sigma^-     (\mathrm{R})                            10.42         _              _            false
diff --git a/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat
index 3d9dbf4f..bdae5a38 100644
--- a/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat
+++ b/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat
@@ -18,4 +18,4 @@
   1       1      A_1       1       3     \Sigma^+     (\mathrm{V}; \pi \rightarrow \pi^\star) 8.47          _              _            false
   1       1      A_1       1       3     \Delta       (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30          _              _            false
   1       1      A_1       1       3     \Sigma^-     (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81          _              _            false
-  1       1      A_1       1       3     \Sigma^-     (\mathrm{R})                            10.45         _              _            false
+  1       1      A_1       2       3     \Sigma^-     (\mathrm{R})                            10.45         _              _            false
diff --git a/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat
index 36579387..cfe37cea 100644
--- a/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat
+++ b/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat
@@ -18,4 +18,4 @@
   1       1      A_1       1       3     \Sigma^+     (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48          _              _            false
   1       1      A_1       1       3     \Delta       (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30          _              _            false
   1       1      A_1       1       3     \Sigma^-     (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81          _              _            false
-  1       1      A_1       1       3     \Sigma^-     (\mathrm{R})                            10.35         _              _            false
+  1       1      A_1       2       3     \Sigma^-     (\mathrm{R})                            10.35         _              _            false
diff --git a/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat
index 89839500..30848cb8 100644
--- a/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat
+++ b/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat
@@ -18,4 +18,4 @@
   1       1      A_1       1       3     \Sigma^+     (\mathrm{V}; \pi \rightarrow \pi^\star) 8.47          _              _            false
   1       1      A_1       1       3     \Delta       (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30          _              _            false
   1       1      A_1       1       3     \Sigma^-     (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81          _              _            false
-  1       1      A_1       1       3     \Sigma^-     (\mathrm{R})                            10.33         _              _            false
+  1       1      A_1       2       3     \Sigma^-     (\mathrm{R})                            10.33         _              _            false
diff --git a/static/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat
index f2dc4e43..993032d7 100644
--- a/static/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat
+++ b/static/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat
@@ -18,4 +18,4 @@
   1       1      A_1       1       3     \Sigma^+     (\mathrm{V}; \pi \rightarrow \pi^\star) 8.47          _              _            false
   1       1      A_1       1       3     \Delta       (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30          _              _            false
   1       1      A_1       1       3     \Sigma^-     (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81          _              _            false
-  1       1      A_1       1       3     \Sigma^-     (\mathrm{R})                            10.34         _              _            false
+  1       1      A_1       2       3     \Sigma^-     (\mathrm{R})                            10.34         _              _            false
diff --git a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat
index b37d3ff1..32bd4a15 100644
--- a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat
+++ b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat
@@ -8,14 +8,14 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     \Pi          (n \rightarrow \pi^\star)               8.49          _              _            false
-  1       1      A_1       1       1     \Sigma^-     (\pi \rightarrow \pi^\star)             9.99          _              _            false
-  1       1      A_1       1       1     \Delta       (\pi \rightarrow \pi^\star)             10.12         _              _            false
+  1       1      A_1       1       1     \Pi          (\mathrm{V};n \rightarrow \pi^\star)    8.49          _              _            false
+  1       1      A_1       1       1     \Sigma^-     (\mathrm{V};\pi \rightarrow \pi^\star)  9.99          _              _            false
+  1       1      A_1       1       1     \Delta       (\mathrm{V};\pi \rightarrow \pi^\star)  10.12         _              _            false
   1       1      A_1       1       1     \Sigma^+     (\mathrm{R})                            10.94         _              _            false
   1       1      A_1       2       1     \Sigma^+     (\mathrm{R})                            11.49         _              _            false
   1       1      A_1       2       1     \Pi          (\mathrm{R})                            11.69         _              _            false
-  1       1      A_1       1       3     \Pi          (n \rightarrow \pi^\star)               6.30          _              _            false
-  1       1      A_1       1       3     \Sigma^+     (\pi \rightarrow \pi^\star)             8.45          _              _            false
-  1       1      A_1       1       3     \Delta       (\pi \rightarrow \pi^\star)             9.30          _              _            false
-  1       1      A_1       1       3     \Sigma^-     (\pi \rightarrow \pi^\star)             9.82          _              _            false
+  1       1      A_1       1       3     \Pi          (\mathrm{V};n \rightarrow \pi^\star)    6.30          _              _            false
+  1       1      A_1       1       3     \Sigma^+     (\mathrm{V};\pi \rightarrow \pi^\star)  8.45          _              _            false
+  1       1      A_1       1       3     \Delta       (\mathrm{V};\pi \rightarrow \pi^\star)  9.30          _              _            false
+  1       1      A_1       1       3     \Sigma^-     (\mathrm{V};\pi \rightarrow \pi^\star)  9.82          _              _            false
   1       1      A_1       2       3     \Sigma^+     (\mathrm{R})                            10.45         _              _            false
diff --git a/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat
index dbeaae7c..10029d7b 100644
--- a/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat
+++ b/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat
@@ -8,13 +8,13 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     \Pi          (n \rightarrow \pi^\star)               8.48          _              _            false
-  1       1      A_1       1       1     \Sigma^-     (\pi \rightarrow \pi^\star)             9.93          _              _            false
-  1       1      A_1       1       1     \Delta       (\pi \rightarrow \pi^\star)             10.07         _              _            false
+  1       1      A_1       1       1     \Pi          (\mathrm{V};n \rightarrow \pi^\star)    8.48          _              _            false
+  1       1      A_1       1       1     \Sigma^-     (\mathrm{V};\pi \rightarrow \pi^\star)  9.93          _              _            false
+  1       1      A_1       1       1     \Delta       (\mathrm{V};\pi \rightarrow \pi^\star)  10.07         _              _            false
   1       1      A_1       1       1     \Sigma^+     (\mathrm{R})                            10.96         _              _            false
   1       1      A_1       2       1     \Sigma^+     (\mathrm{R})                            11.52         _              _            false
   1       1      A_1       2       1     \Pi          (\mathrm{R})                            11.72         _              _            false
-  1       1      A_1       1       3     \Pi          (n \rightarrow \pi^\star)               6.28          _              _            false
-  1       1      A_1       1       3     \Sigma^+     (\pi \rightarrow \pi^\star)             8.44          _              _            false
-  1       1      A_1       1       3     \Delta       (\pi \rightarrow \pi^\star)             9.26          _              _            false
+  1       1      A_1       1       3     \Pi          (\mathrm{V};n \rightarrow \pi^\star)    6.28          _              _            false
+  1       1      A_1       1       3     \Sigma^+     (\mathrm{V};\pi \rightarrow \pi^\star)  8.44          _              _            false
+  1       1      A_1       1       3     \Delta       (\mathrm{V};\pi \rightarrow \pi^\star)  9.26          _              _            false
   1       1      A_1       2       3     \Sigma^+     (\mathrm{R})                            10.48         _              _            false
diff --git a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat
index 964e4d46..32eae33b 100644
--- a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat
+++ b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat
@@ -8,13 +8,13 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     \Pi          (n \rightarrow \pi^\star)               8.49          _              _            false
-  1       1      A_1       1       1     \Sigma^-     (\pi \rightarrow \pi^\star)             9.94          _              _            false
-  1       1      A_1       1       1     \Delta       (\pi \rightarrow \pi^\star)             10.08         _              _            false
+  1       1      A_1       1       1     \Pi          (\mathrm{V};n \rightarrow \pi^\star)    8.49          _              _            false
+  1       1      A_1       1       1     \Sigma^-     (\mathrm{V};\pi \rightarrow \pi^\star)  9.94          _              _            false
+  1       1      A_1       1       1     \Delta       (\mathrm{V};\pi \rightarrow \pi^\star)  10.08         _              _            false
   1       1      A_1       1       1     \Sigma^+     (\mathrm{R})                            10.99         _              _            false
   1       1      A_1       2       1     \Sigma^+     (\mathrm{R})                            11.54         _              _            false
   1       1      A_1       2       1     \Pi          (\mathrm{R})                            11.74         _              _            false
-  1       1      A_1       1       3     \Pi          (n \rightarrow \pi^\star)               6.30          _              _            false
-  1       1      A_1       1       3     \Sigma^+     (\pi \rightarrow \pi^\star)             8.42          _              _            false
-  1       1      A_1       1       3     \Delta       (\pi \rightarrow \pi^\star)             9.26          _              _            false
+  1       1      A_1       1       3     \Pi          (\mathrm{V};n \rightarrow \pi^\star)    6.30          _              _            false
+  1       1      A_1       1       3     \Sigma^+     (\mathrm{V};\pi \rightarrow \pi^\star)  8.42          _              _            false
+  1       1      A_1       1       3     \Delta       (\mathrm{V};\pi \rightarrow \pi^\star)  9.26          _              _            false
   1       1      A_1       2       3     \Sigma^+     (\mathrm{R})                            10.50         _              _            false
diff --git a/static/data/abs/carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat
index 9bc38547..bbed333d 100644
--- a/static/data/abs/carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat
+++ b/static/data/abs/carbon_monoxide_CIS(D)_aug-cc-pVTZ.dat
@@ -13,7 +13,7 @@
   1       1      A_1       1       1     \Delta       (\mathrm{V};\pi \rightarrow \pi^\star)  10.41         _              _            false
   1       1      A_1       1       1     \Sigma^+     (\mathrm{R})                            11.48         _              _            false
   1       1      A_1       2       1     \Sigma^+     (\mathrm{R})                            11.71         _              _            false
-  1       1      A_1       1       1     \Pi          (\mathrm{R})                            12.06         _              _            false
+  1       1      A_1       2       1     \Pi          (\mathrm{R})                            12.06         _              _            false
   1       1      A_1       1       3     \Pi          (\mathrm{V};n \rightarrow \pi^\star)    6.51          _              _            false
   1       1      A_1       1       3     \Sigma^+     (\mathrm{V};\pi \rightarrow \pi^\star)  8.63          _              _            false
   1       1      A_1       1       3     \Delta       (\mathrm{V};\pi \rightarrow \pi^\star)  9.44          _              _            false
diff --git a/static/data/abs/carbon_monoxide_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_TBE(FC)_aug-cc-pVTZ.dat
index 89ec7f48..59184fa2 100644
--- a/static/data/abs/carbon_monoxide_TBE(FC)_aug-cc-pVTZ.dat
+++ b/static/data/abs/carbon_monoxide_TBE(FC)_aug-cc-pVTZ.dat
@@ -12,7 +12,7 @@
   1       1      A_1       1       1     \Sigma^-     (\mathrm{V};\pi \rightarrow \pi^\star)  9.92          93.3           _            false
   1       1      A_1       1       1     \Delta       (\mathrm{V};\pi \rightarrow \pi^\star)  10.06         91.8           _            false
   1       1      A_1       1       1     \Sigma^+     (\mathrm{R})                            10.95         91.5           0.003        false
-  1       1      A_1       2       1     \Sigma^+     (\mathrm{R})                            11.52         92.9           0.2          false
+  1       1      A_1       2       1     \Sigma^+     (\mathrm{R})                            11.52         92.9           0.200        false
   1       1      A_1       2       1     \Pi          (\mathrm{R})                            11.72         92.4           0.053        false
   1       1      A_1       1       3     \Pi          (\mathrm{V};n \rightarrow \pi^\star)    6.28          98.7           _            false
   1       1      A_1       1       3     \Sigma^+     (\mathrm{V};\pi \rightarrow \pi^\star)  8.45          98.7           _            false
diff --git a/static/data/abs/carbon_monoxide_TBE_CBS.dat b/static/data/abs/carbon_monoxide_TBE_CBS.dat
index 24686b3c..e566c20f 100644
--- a/static/data/abs/carbon_monoxide_TBE_CBS.dat
+++ b/static/data/abs/carbon_monoxide_TBE_CBS.dat
@@ -12,7 +12,7 @@
   1       1      A_1       1       1     \Sigma^-     (\mathrm{V};\pi \rightarrow \pi^\star)  9.98          93.3           _            false
   1       1      A_1       1       1     \Delta       (\mathrm{V};\pi \rightarrow \pi^\star)  10.10         91.8           _            false
   1       1      A_1       1       1     \Sigma^+     (\mathrm{R})                            10.80         91.5           0.003        false
-  1       1      A_1       2       1     \Sigma^+     (\mathrm{R})                            11.42         92.9           0.2          false
+  1       1      A_1       2       1     \Sigma^+     (\mathrm{R})                            11.42         92.9           0.200        false
   1       1      A_1       2       1     \Pi          (\mathrm{R})                            11.55         92.4           0.053        false
   1       1      A_1       1       3     \Pi          (\mathrm{V};n \rightarrow \pi^\star)    6.28          98.7           _            false
   1       1      A_1       1       3     \Sigma^+     (\mathrm{V};\pi \rightarrow \pi^\star)  8.49          98.7           _            false
diff --git a/static/data/abs/carbon_monoxyde_CC3_6-31+G(d).dat b/static/data/abs/carbon_monoxyde_CC3_6-31+G(d).dat
new file mode 100644
index 00000000..5d3db859
--- /dev/null
+++ b/static/data/abs/carbon_monoxyde_CC3_6-31+G(d).dat
@@ -0,0 +1,21 @@
+# Molecule : Carbon monoxyde
+# Comment  : 
+# code     : 
+# method   : CC3,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     \Pi          (\mathrm{V};n \rightarrow \pi^\star)    8.66          _              _            false
+  1       1      A_1       1       1     \Sigma^-     (\mathrm{V};\pi \rightarrow \pi^\star)  10.19         _              _            false
+  1       1      A_1       1       1     \Delta       (\mathrm{V};\pi \rightarrow \pi^\star)  10.28         _              _            false
+  1       1      A_1       1       1     \Sigma^+     (\mathrm{R})                            10.89         _              _            false
+  1       1      A_1       2       1     \Sigma^+     (\mathrm{R})                            11.53         _              _            false
+  1       1      A_1       2       1     \Pi          (\mathrm{R})                            11.83         _              _            false
+  1       1      A_1       1       3     \Pi          (\mathrm{V};n \rightarrow \pi^\star)    6.35          _              _            false
+  1       1      A_1       1       3     \Sigma^+     (\mathrm{V};\pi \rightarrow \pi^\star)  8.49          _              _            false
+  1       1      A_1       1       3     \Delta       (\mathrm{V};\pi \rightarrow \pi^\star)  9.44          _              _            false
+  1       1      A_1       1       3     \Sigma^-     (\mathrm{V};\pi \rightarrow \pi^\star)  9.94          _              _            false
+  1       1      A_1       2       3     \Sigma^+     (\mathrm{R})                            10.33         _              _            false
diff --git a/static/data/abs/carbon_monoxyde_CCSDTQ_6-31+G(d).dat b/static/data/abs/carbon_monoxyde_CCSDTQ_6-31+G(d).dat
new file mode 100644
index 00000000..da69cb88
--- /dev/null
+++ b/static/data/abs/carbon_monoxyde_CCSDTQ_6-31+G(d).dat
@@ -0,0 +1,20 @@
+# Molecule : Carbon monoxyde
+# Comment  : 
+# code     : 
+# method   : CCSDTQ,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     \Pi          (\mathrm{V};n \rightarrow \pi^\star)    8.66          _              _            false
+  1       1      A_1       1       1     \Sigma^-     (\mathrm{V};\pi \rightarrow \pi^\star)  10.12         _              _            false
+  1       1      A_1       1       1     \Delta       (\mathrm{V};\pi \rightarrow \pi^\star)  10.22         _              _            false
+  1       1      A_1       1       1     \Sigma^+     (\mathrm{R})                            10.90         _              _            false
+  1       1      A_1       2       1     \Sigma^+     (\mathrm{R})                            11.56         _              _            false
+  1       1      A_1       2       1     \Pi          (\mathrm{R})                            11.85         _              _            false
+  1       1      A_1       1       3     \Pi          (\mathrm{V};n \rightarrow \pi^\star)    6.32          _              _            false
+  1       1      A_1       1       3     \Sigma^+     (\mathrm{V};\pi \rightarrow \pi^\star)  8.48          _              _            false
+  1       1      A_1       1       3     \Delta       (\mathrm{V};\pi \rightarrow \pi^\star)  9.40          _              _            false
+  1       1      A_1       2       3     \Sigma^+     (\mathrm{R})                            10.35         _              _            false
diff --git a/static/data/abs/carbon_monoxyde_CCSDT_6-31+G(d).dat b/static/data/abs/carbon_monoxyde_CCSDT_6-31+G(d).dat
new file mode 100644
index 00000000..a7ace0e2
--- /dev/null
+++ b/static/data/abs/carbon_monoxyde_CCSDT_6-31+G(d).dat
@@ -0,0 +1,20 @@
+# Molecule : Carbon monoxyde
+# Comment  : 
+# code     : 
+# method   : CCSDT,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     \Pi          (\mathrm{V};n \rightarrow \pi^\star)    8.67          _              _            false
+  1       1      A_1       1       1     \Sigma^-     (\mathrm{V};\pi \rightarrow \pi^\star)  10.13         _              _            false
+  1       1      A_1       1       1     \Delta       (\mathrm{V};\pi \rightarrow \pi^\star)  10.23         _              _            false
+  1       1      A_1       1       1     \Sigma^+     (\mathrm{R})                            10.92         _              _            false
+  1       1      A_1       2       1     \Sigma^+     (\mathrm{R})                            11.57         _              _            false
+  1       1      A_1       2       1     \Pi          (\mathrm{R})                            11.86         _              _            false
+  1       1      A_1       1       3     \Pi          (\mathrm{V};n \rightarrow \pi^\star)    6.34          _              _            false
+  1       1      A_1       1       3     \Sigma^+     (\mathrm{V};\pi \rightarrow \pi^\star)  8.47          _              _            false
+  1       1      A_1       1       3     \Delta       (\mathrm{V};\pi \rightarrow \pi^\star)  9.39          _              _            false
+  1       1      A_1       2       3     \Sigma^+     (\mathrm{R})                            10.36         _              _            false
diff --git a/static/data/abs/carbon_monoxyde_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_TBE(FC)_aug-cc-pVTZ.dat
new file mode 100644
index 00000000..8232c222
--- /dev/null
+++ b/static/data/abs/carbon_monoxyde_TBE(FC)_aug-cc-pVTZ.dat
@@ -0,0 +1,21 @@
+# Molecule : Carbon monoxyde
+# Comment  : 
+# code     : 
+# method   : TBE(FC)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     \Pi          (\mathrm{V};n \rightarrow \pi^\star)    8.49          93.1           0.084        false
+  1       1      A_1       1       1     \Sigma^-     (\mathrm{V};\pi \rightarrow \pi^\star)  9.92          93.3           _            false
+  1       1      A_1       1       1     \Delta       (\mathrm{V};\pi \rightarrow \pi^\star)  10.06         91.8           _            false
+  1       1      A_1       1       1     \Sigma^+     (\mathrm{R})                            10.95         91.5           0.003        false
+  1       1      A_1       2       1     \Sigma^+     (\mathrm{R})                            11.52         92.9           0.200        false
+  1       1      A_1       2       1     \Pi          (\mathrm{R})                            11.72         92.4           0.053        false
+  1       1      A_1       1       3     \Pi          (\mathrm{V};n \rightarrow \pi^\star)    6.28          98.7           _            false
+  1       1      A_1       1       3     \Sigma^+     (\mathrm{V};\pi \rightarrow \pi^\star)  8.45          98.7           _            false
+  1       1      A_1       1       3     \Delta       (\mathrm{V};\pi \rightarrow \pi^\star)  9.27          98.4           _            false
+  1       1      A_1       1       3     \Sigma^-     (\mathrm{V};\pi \rightarrow \pi^\star)  9.80          97.5           _            false
+  1       1      A_1       2       3     \Sigma^+     (\mathrm{R})                            10.47         98.0           _            false
diff --git a/static/data/abs/carbon_monoxyde_TBE_CBS.dat b/static/data/abs/carbon_monoxyde_TBE_CBS.dat
new file mode 100644
index 00000000..a9f1b1b9
--- /dev/null
+++ b/static/data/abs/carbon_monoxyde_TBE_CBS.dat
@@ -0,0 +1,21 @@
+# Molecule : Carbon monoxyde
+# Comment  : 
+# code     : 
+# method   : TBE
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     \Pi          (\mathrm{V};n \rightarrow \pi^\star)    8.48          93.1           0.084        false
+  1       1      A_1       1       1     \Sigma^-     (\mathrm{V};\pi \rightarrow \pi^\star)  9.98          93.3           _            false
+  1       1      A_1       1       1     \Delta       (\mathrm{V};\pi \rightarrow \pi^\star)  10.10         91.8           _            false
+  1       1      A_1       1       1     \Sigma^+     (\mathrm{R})                            10.80         91.5           0.003        false
+  1       1      A_1       2       1     \Sigma^+     (\mathrm{R})                            11.42         92.9           0.200        false
+  1       1      A_1       2       1     \Pi          (\mathrm{R})                            11.55         92.4           0.053        false
+  1       1      A_1       1       3     \Pi          (\mathrm{V};n \rightarrow \pi^\star)    6.28          98.7           _            false
+  1       1      A_1       1       3     \Sigma^+     (\mathrm{V};\pi \rightarrow \pi^\star)  8.49          98.7           _            false
+  1       1      A_1       1       3     \Delta       (\mathrm{V};\pi \rightarrow \pi^\star)  9.28          98.4           _            false
+  1       1      A_1       1       3     \Sigma^-     (\mathrm{V};\pi \rightarrow \pi^\star)  9.77          97.5           _            false
+  1       1      A_1       2       3     \Sigma^+     (\mathrm{R})                            10.37         98.0           _            false
diff --git a/static/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ.dat
index 0fc17acc..f670dbf8 100644
--- a/static/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ.dat
+++ b/static/data/abs/cyclopropene_ADC(2)_aug-cc-pVTZ.dat
@@ -8,7 +8,7 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star)6.75          _              _            false
+  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star) 6.75          _              _            false
   1       1      A_1       1       1     B_2          (\mathrm{V};\pi \rightarrow \pi^\star)  6.86          _              _            false
   1       1      A_1       1       3     B_2          (\mathrm{V};\pi \rightarrow \pi^\star)  4.45          _              _            false
-  1       1      A_1       1       3     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star)6.45          _              _            false
+  1       1      A_1       1       3     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star) 6.45          _              _            false
diff --git a/static/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ.dat
index d79feae3..a928e329 100644
--- a/static/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ.dat
+++ b/static/data/abs/cyclopropene_ADC(3)_aug-cc-pVTZ.dat
@@ -8,7 +8,7 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star)6.56          _              _            false
+  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star) 6.56          _              _            false
   1       1      A_1       1       1     B_2          (\mathrm{V};\pi \rightarrow \pi^\star)  6.56          _              _            false
   1       1      A_1       1       3     B_2          (\mathrm{V};\pi \rightarrow \pi^\star)  4.09          _              _            false
-  1       1      A_1       1       3     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star)6.26          _              _            false
+  1       1      A_1       1       3     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star) 6.26          _              _            false
diff --git a/static/data/abs/cyclopropene_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CC2_aug-cc-pVTZ.dat
index dd5076b8..9d5aacbb 100644
--- a/static/data/abs/cyclopropene_CC2_aug-cc-pVTZ.dat
+++ b/static/data/abs/cyclopropene_CC2_aug-cc-pVTZ.dat
@@ -8,7 +8,7 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star)6.73          _              _            false
+  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star) 6.73          _              _            false
   1       1      A_1       1       1     B_2          (\mathrm{V};\pi \rightarrow \pi^\star)  6.78          _              _            false
   1       1      A_1       1       3     B_2          (\mathrm{V};\pi \rightarrow \pi^\star)  4.46          _              _            false
-  1       1      A_1       1       3     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star)6.44          _              _            false
+  1       1      A_1       1       3     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star) 6.44          _              _            false
diff --git a/static/data/abs/cyclopropene_CC3_6-31+G(d).dat b/static/data/abs/cyclopropene_CC3_6-31+G(d).dat
new file mode 100644
index 00000000..88d83b84
--- /dev/null
+++ b/static/data/abs/cyclopropene_CC3_6-31+G(d).dat
@@ -0,0 +1,14 @@
+# Molecule : Cyclopropene
+# Comment  : 
+# code     : 
+# method   : CC3,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star) 6.86          _              _            false
+  1       1      A_1       1       1     B_2          (\mathrm{V};\pi \rightarrow \pi^\star)  6.98          _              _            false
+  1       1      A_1       1       3     B_2          (\mathrm{V};\pi \rightarrow \pi^\star)  4.37          _              _            false
+  1       1      A_1       1       3     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star) 6.61          _              _            false
diff --git a/static/data/abs/cyclopropene_CC3_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CC3_aug-cc-pVTZ.dat
index 33eade2c..ae62d623 100644
--- a/static/data/abs/cyclopropene_CC3_aug-cc-pVTZ.dat
+++ b/static/data/abs/cyclopropene_CC3_aug-cc-pVTZ.dat
@@ -8,7 +8,7 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     B_1          (\sigma \rightarrow \pi^\star)          6.68          _              _            false
-  1       1      A_1       1       1     B_2          (\pi \rightarrow \pi^\star)             6.73          _              _            false
-  1       1      A_1       1       3     B_2          (\pi \rightarrow \pi^\star)             4.34          _              _            false
-  1       1      A_1       1       3     B_1          (\sigma \rightarrow \pi^\star)          6.40          _              _            false
+  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star) 6.68          _              _            false
+  1       1      A_1       1       1     B_2          (\mathrm{V};\pi \rightarrow \pi^\star)  6.73          _              _            false
+  1       1      A_1       1       3     B_2          (\mathrm{V};\pi \rightarrow \pi^\star)  4.34          _              _            false
+  1       1      A_1       1       3     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star) 6.40          _              _            false
diff --git a/static/data/abs/cyclopropene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CCSDR(3)_aug-cc-pVTZ.dat
index 8a4a864c..b579eb41 100644
--- a/static/data/abs/cyclopropene_CCSDR(3)_aug-cc-pVTZ.dat
+++ b/static/data/abs/cyclopropene_CCSDR(3)_aug-cc-pVTZ.dat
@@ -8,5 +8,5 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star)6.68          _              _            false
+  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star) 6.68          _              _            false
   1       1      A_1       1       1     B_2          (\mathrm{V};\pi \rightarrow \pi^\star)  6.73          _              _            false
diff --git a/static/data/abs/cyclopropene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CCSDT-3_aug-cc-pVTZ.dat
index 2ff6c864..6916d7b2 100644
--- a/static/data/abs/cyclopropene_CCSDT-3_aug-cc-pVTZ.dat
+++ b/static/data/abs/cyclopropene_CCSDT-3_aug-cc-pVTZ.dat
@@ -8,5 +8,5 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star)6.70          _              _            false
+  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star) 6.70          _              _            false
   1       1      A_1       1       1     B_2          (\mathrm{V};\pi \rightarrow \pi^\star)  6.76          _              _            false
diff --git a/static/data/abs/cyclopropene_CCSDT_6-31+G(d).dat b/static/data/abs/cyclopropene_CCSDT_6-31+G(d).dat
new file mode 100644
index 00000000..38f67882
--- /dev/null
+++ b/static/data/abs/cyclopropene_CCSDT_6-31+G(d).dat
@@ -0,0 +1,14 @@
+# Molecule : Cyclopropene
+# Comment  : 
+# code     : 
+# method   : CCSDT,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star) 6.85          _              _            false
+  1       1      A_1       1       1     B_2          (\mathrm{V};\pi \rightarrow \pi^\star)  6.99          _              _            false
+  1       1      A_1       1       3     B_2          (\mathrm{V};\pi \rightarrow \pi^\star)  4.38          _              _            false
+  1       1      A_1       1       3     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star) 6.60          _              _            false
diff --git a/static/data/abs/cyclopropene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CCSDT_aug-cc-pVTZ.dat
index 1eb7ec6c..44c4b376 100644
--- a/static/data/abs/cyclopropene_CCSDT_aug-cc-pVTZ.dat
+++ b/static/data/abs/cyclopropene_CCSDT_aug-cc-pVTZ.dat
@@ -8,5 +8,7 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     B_1          (\sigma \rightarrow \pi^\star)          6.68          _              _            false
-  1       1      A_1       1       1     B_2          (\pi \rightarrow \pi^\star)             6.75          _              _            false
+  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star) 6.68          _              _            false
+  1       1      A_1       1       1     B_2          (\mathrm{V};\pi \rightarrow \pi^\star)  6.75          _              _            false
+  1       1      A_1       1       3     B_2          (\mathrm{V};\pi \rightarrow \pi^\star)  4.35          _              _            false
+  1       1      A_1       1       3     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star) 6.40          _              _            false
diff --git a/static/data/abs/cyclopropene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CCSD_aug-cc-pVTZ.dat
index 570ea96c..bb5411c3 100644
--- a/static/data/abs/cyclopropene_CCSD_aug-cc-pVTZ.dat
+++ b/static/data/abs/cyclopropene_CCSD_aug-cc-pVTZ.dat
@@ -8,7 +8,7 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star)6.76          _              _            false
+  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star) 6.76          _              _            false
   1       1      A_1       1       1     B_2          (\mathrm{V};\pi \rightarrow \pi^\star)  6.86          _              _            false
   1       1      A_1       1       3     B_2          (\mathrm{V};\pi \rightarrow \pi^\star)  4.30          _              _            false
-  1       1      A_1       1       3     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star)6.46          _              _            false
+  1       1      A_1       1       3     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star) 6.46          _              _            false
diff --git a/static/data/abs/cyclopropene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CIS(D)_aug-cc-pVTZ.dat
index 51b69cc4..17a82b4d 100644
--- a/static/data/abs/cyclopropene_CIS(D)_aug-cc-pVTZ.dat
+++ b/static/data/abs/cyclopropene_CIS(D)_aug-cc-pVTZ.dat
@@ -8,7 +8,7 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star)6.90          _              _            false
+  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star) 6.90          _              _            false
   1       1      A_1       1       1     B_2          (\mathrm{V};\pi \rightarrow \pi^\star)  6.90          _              _            false
   1       1      A_1       1       3     B_2          (\mathrm{V};\pi \rightarrow \pi^\star)  4.55          _              _            false
-  1       1      A_1       1       3     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star)6.49          _              _            false
+  1       1      A_1       1       3     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star) 6.49          _              _            false
diff --git a/static/data/abs/cyclopropene_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CIS(D∞)_aug-cc-pVTZ.dat
index 0f3a3a11..addcae82 100644
--- a/static/data/abs/cyclopropene_CIS(D∞)_aug-cc-pVTZ.dat
+++ b/static/data/abs/cyclopropene_CIS(D∞)_aug-cc-pVTZ.dat
@@ -8,7 +8,7 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star)6.75          _              _            false
+  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star) 6.75          _              _            false
   1       1      A_1       1       1     B_2          (\mathrm{V};\pi \rightarrow \pi^\star)  6.86          _              _            false
   1       1      A_1       1       3     B_2          (\mathrm{V};\pi \rightarrow \pi^\star)  4.45          _              _            false
-  1       1      A_1       1       3     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star)6.45          _              _            false
+  1       1      A_1       1       3     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star) 6.45          _              _            false
diff --git a/static/data/abs/cyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat
index 40018bd6..88a09f93 100644
--- a/static/data/abs/cyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat
+++ b/static/data/abs/cyclopropene_STEOM-CCSD_aug-cc-pVTZ.dat
@@ -10,4 +10,4 @@
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     B_2          (\mathrm{V};\pi \rightarrow \pi^\star)  6.94          _              _            false
   1       1      A_1       1       3     B_2          (\mathrm{V};\pi \rightarrow \pi^\star)  4.36          _              _            false
-  1       1      A_1       1       3     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star)6.57          _              _            false
+  1       1      A_1       1       3     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star) 6.57          _              _            false
diff --git a/static/data/abs/cyclopropene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_TBE(FC)_aug-cc-pVTZ.dat
index 42e7ebb7..e69f434b 100644
--- a/static/data/abs/cyclopropene_TBE(FC)_aug-cc-pVTZ.dat
+++ b/static/data/abs/cyclopropene_TBE(FC)_aug-cc-pVTZ.dat
@@ -8,7 +8,7 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star)6.68          92.8           0.001        false
+  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star) 6.68          92.8           0.001        false
   1       1      A_1       1       1     B_2          (\mathrm{V};\pi \rightarrow \pi^\star)  6.79          95.1           0.071        false
   1       1      A_1       1       3     B_2          (\mathrm{V};\pi \rightarrow \pi^\star)  4.38          98.0           _            false
-  1       1      A_1       1       3     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star)6.45          98.9           _            false
+  1       1      A_1       1       3     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star) 6.45          98.9           _            false
diff --git a/static/data/abs/cyclopropene_TBE_CBS.dat b/static/data/abs/cyclopropene_TBE_CBS.dat
index 43501e85..573eb9b4 100644
--- a/static/data/abs/cyclopropene_TBE_CBS.dat
+++ b/static/data/abs/cyclopropene_TBE_CBS.dat
@@ -8,7 +8,7 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star)6.68          92.8           0.001        false
+  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star) 6.68          92.8           0.001        false
   1       1      A_1       1       1     B_2          (\mathrm{V};\pi \rightarrow \pi^\star)  6.78          95.1           0.071        false
   1       1      A_1       1       3     B_2          (\mathrm{V};\pi \rightarrow \pi^\star)  4.38          98.0           _            false
-  1       1      A_1       1       3     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star)6.45          98.9           _            false
+  1       1      A_1       1       3     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star) 6.45          98.9           _            false
diff --git a/static/data/abs/diazomethane_CC3_6-31+G(d).dat b/static/data/abs/diazomethane_CC3_6-31+G(d).dat
new file mode 100644
index 00000000..a679e257
--- /dev/null
+++ b/static/data/abs/diazomethane_CC3_6-31+G(d).dat
@@ -0,0 +1,17 @@
+# Molecule : Diazomethane
+# Comment  : 
+# code     : 
+# method   : CC3,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     A_2          (\mathrm{V};\pi \rightarrow \pi^\star)  3.05          _              _            false
+  1       1      A_1       1       1     B_1          (\mathrm{R};\pi \rightarrow 3s)         5.37          _              _            false
+  1       1      A_1       2       1     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  5.83          _              _            false
+  1       1      A_1       1       3     A_2          (\mathrm{V};\pi \rightarrow \pi^\star)  2.80          _              _            false
+  1       1      A_1       1       3     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  4.02          _              _            false
+  1       1      A_1       1       3     B_1          (\mathrm{R};\pi \rightarrow 3s)         5.20          _              _            false
+  1       1      A_1       2       3     A_1          (\mathrm{R};\pi \rightarrow 3p)         6.86          _              _            false
diff --git a/static/data/abs/diazomethane_CC3_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CC3_aug-cc-pVTZ.dat
index bc3e2013..b281ce4a 100644
--- a/static/data/abs/diazomethane_CC3_aug-cc-pVTZ.dat
+++ b/static/data/abs/diazomethane_CC3_aug-cc-pVTZ.dat
@@ -8,10 +8,10 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A_2          (\pi \rightarrow \pi^\star)             3.07          _              _            false
-  1       1      A_1       1       1     B_1          (\pi \rightarrow 3s)                    5.45          _              _            false
-  1       1      A_1       2       1     A_1          (\pi \rightarrow \pi^\star)             5.84          _              _            false
-  1       1      A_1       1       3     A_2          (\pi \rightarrow \pi^\star)             2.83          _              _            false
-  1       1      A_1       1       3     A_1          (\pi \rightarrow \pi^\star)             4.03          _              _            false
-  1       1      A_1       1       3     B_1          (\pi \rightarrow 3s)                    5.31          _              _            false
-  1       1      A_1       2       3     A_1          (\pi \rightarrow 3p)                    6.80          _              _            false
+  1       1      A_1       1       1     A_2          (\mathrm{V};\pi \rightarrow \pi^\star)  3.07          _              _            false
+  1       1      A_1       1       1     B_1          (\mathrm{R};\pi \rightarrow 3s)         5.45          _              _            false
+  1       1      A_1       2       1     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  5.84          _              _            false
+  1       1      A_1       1       3     A_2          (\mathrm{V};\pi \rightarrow \pi^\star)  2.83          _              _            false
+  1       1      A_1       1       3     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  4.03          _              _            false
+  1       1      A_1       1       3     B_1          (\mathrm{R};\pi \rightarrow 3s)         5.31          _              _            false
+  1       1      A_1       2       3     A_1          (\mathrm{R};\pi \rightarrow 3p)         6.80          _              _            false
diff --git a/static/data/abs/diazomethane_CCSDT_6-31+G(d).dat b/static/data/abs/diazomethane_CCSDT_6-31+G(d).dat
new file mode 100644
index 00000000..317b95c7
--- /dev/null
+++ b/static/data/abs/diazomethane_CCSDT_6-31+G(d).dat
@@ -0,0 +1,17 @@
+# Molecule : Diazomethane
+# Comment  : 
+# code     : 
+# method   : CCSDT,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     A_2          (\mathrm{V};\pi \rightarrow \pi^\star)  3.05          _              _            false
+  1       1      A_1       1       1     B_1          (\mathrm{R};\pi \rightarrow 3s)         5.40          _              _            false
+  1       1      A_1       2       1     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  5.86          _              _            false
+  1       1      A_1       1       3     A_2          (\mathrm{V};\pi \rightarrow \pi^\star)  2.80          _              _            false
+  1       1      A_1       1       3     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  4.01          _              _            false
+  1       1      A_1       1       3     B_1          (\mathrm{R};\pi \rightarrow 3s)         5.23          _              _            false
+  1       1      A_1       2       3     A_1          (\mathrm{R};\pi \rightarrow 3p)         6.86          _              _            false
diff --git a/static/data/abs/diazomethane_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CCSDT_aug-cc-pVTZ.dat
index d3de92c9..3074a4b6 100644
--- a/static/data/abs/diazomethane_CCSDT_aug-cc-pVTZ.dat
+++ b/static/data/abs/diazomethane_CCSDT_aug-cc-pVTZ.dat
@@ -8,9 +8,10 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A_2          (\pi \rightarrow \pi^\star)             3.07          _              _            false
-  1       1      A_1       1       1     B_1          (\pi \rightarrow 3s)                    5.48          _              _            false
-  1       1      A_1       2       1     A_1          (\pi \rightarrow \pi^\star)             5.86          _              _            false
-  1       1      A_1       1       3     A_2          (\pi \rightarrow \pi^\star)             2.82          _              _            false
-  1       1      A_1       1       3     A_1          (\pi \rightarrow \pi^\star)             4.02          _              _            false
-  1       1      A_1       1       3     B_1          (\pi \rightarrow 3s)                    5.34          _              _            false
+  1       1      A_1       1       1     A_2          (\mathrm{V};\pi \rightarrow \pi^\star)  3.07          _              _            false
+  1       1      A_1       1       1     B_1          (\mathrm{R};\pi \rightarrow 3s)         5.48          _              _            false
+  1       1      A_1       2       1     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  5.86          _              _            false
+  1       1      A_1       1       3     A_2          (\mathrm{V};\pi \rightarrow \pi^\star)  2.82          _              _            false
+  1       1      A_1       1       3     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  4.02          _              _            false
+  1       1      A_1       1       3     B_1          (\mathrm{R};\pi \rightarrow 3s)         5.34          _              _            false
+  1       1      A_1       2       3     A_1          (\mathrm{R};\pi \rightarrow 3p)         6.80          _              _            false
diff --git a/static/data/abs/diazomethane_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_TBE(FC)_aug-cc-pVTZ.dat
index 4efe5dd6..8ec45689 100644
--- a/static/data/abs/diazomethane_TBE(FC)_aug-cc-pVTZ.dat
+++ b/static/data/abs/diazomethane_TBE(FC)_aug-cc-pVTZ.dat
@@ -10,7 +10,7 @@
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A_2          (\mathrm{V};\pi \rightarrow \pi^\star)  3.14          90.1           _            false
   1       1      A_1       1       1     B_1          (\mathrm{R};\pi \rightarrow 3s)         5.54          93.8           0.002        false
-  1       1      A_1       2       1     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  5.90          91.4           0.21         false
+  1       1      A_1       2       1     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  5.90          91.4           0.210        false
   1       1      A_1       1       3     A_2          (\mathrm{V};\pi \rightarrow \pi^\star)  2.79          97.7           _            false
   1       1      A_1       1       3     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  4.05          98.6           _            false
   1       1      A_1       1       3     B_1          (\mathrm{R};\pi \rightarrow 3s)         5.35          98.0           _            false
diff --git a/static/data/abs/diazomethane_TBE_CBS.dat b/static/data/abs/diazomethane_TBE_CBS.dat
index c315af06..76f0c84c 100644
--- a/static/data/abs/diazomethane_TBE_CBS.dat
+++ b/static/data/abs/diazomethane_TBE_CBS.dat
@@ -10,7 +10,7 @@
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A_2          (\mathrm{V};\pi \rightarrow \pi^\star)  3.13          90.1           _            false
   1       1      A_1       1       1     B_1          (\mathrm{R};\pi \rightarrow 3s)         5.59          93.8           0.002        false
-  1       1      A_1       2       1     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  5.89          91.4           0.21         false
+  1       1      A_1       2       1     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  5.89          91.4           0.210        false
   1       1      A_1       1       3     A_2          (\mathrm{V};\pi \rightarrow \pi^\star)  2.80          97.7           _            false
   1       1      A_1       1       3     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  4.05          98.6           _            false
   1       1      A_1       1       3     B_1          (\mathrm{R};\pi \rightarrow 3s)         5.40          98.0           _            false
diff --git a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat
index 9eaa931f..ee4a4cc0 100644
--- a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat
+++ b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat
@@ -11,9 +11,9 @@
   1       1      A_1       1       1     \Pi_g        (\mathrm{V}; n \rightarrow \pi^\star)   9.44          _              _            false
   1       1      A_1       1       1     \Sigma_u^-   (\mathrm{V}; \pi \rightarrow \pi^\star) 10.06         _              _            false
   1       1      A_1       1       1     \Delta_u     (\mathrm{V}; \pi \rightarrow \pi^\star) 10.43         _              _            false
-  1       1      A_1       1       1     \Sigma_g^+   (\mathrm{R}; n \rightarrow \sigma^\star)13.23         _              _            false
+  1       1      A_1       1       1     \Sigma_g^+   (\mathrm{R}; n \rightarrow \sigma^\star) 13.23         _              _            false
   1       1      A_1       1       1     \Pi_u        (\mathrm{R})                            13.28         _              _            false
-  1       1      A_1       1       1     \Sigma_u^+   (\mathrm{R}; n \rightarrow \sigma^\star)13.14         _              _            false
+  1       1      A_1       1       1     \Sigma_u^+   (\mathrm{R}; n \rightarrow \sigma^\star) 13.14         _              _            false
   1       1      A_1       2       1     \Pi_u        (\mathrm{R})                            13.64         _              _            false
   1       1      A_1       1       3     \Sigma_u^+   (\mathrm{V}; \pi \rightarrow \pi^\star) 7.67          _              _            false
   1       1      A_1       1       3     \Pi_g        (\mathrm{V}; n \rightarrow \pi^\star)   8.07          _              _            false
diff --git a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat
index c188ad0e..494f89db 100644
--- a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat
+++ b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat
@@ -11,9 +11,9 @@
   1       1      A_1       1       1     \Pi_g        (\mathrm{V}; n \rightarrow \pi^\star)   9.33          _              _            false
   1       1      A_1       1       1     \Sigma_u^-   (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87          _              _            false
   1       1      A_1       1       1     \Delta_u     (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27         _              _            false
-  1       1      A_1       1       1     \Sigma_g^+   (\mathrm{R}; n \rightarrow \sigma^\star)12.90         _              _            false
+  1       1      A_1       1       1     \Sigma_g^+   (\mathrm{R}; n \rightarrow \sigma^\star) 12.90         _              _            false
   1       1      A_1       1       1     \Pi_u        (\mathrm{R})                            13.17         _              _            false
-  1       1      A_1       1       1     \Sigma_u^+   (\mathrm{R}; n \rightarrow \sigma^\star)13.09         _              _            false
+  1       1      A_1       1       1     \Sigma_u^+   (\mathrm{R}; n \rightarrow \sigma^\star) 13.09         _              _            false
   1       1      A_1       2       1     \Pi_u        (\mathrm{R})                            13.42         _              _            false
   1       1      A_1       1       3     \Sigma_u^+   (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71          _              _            false
   1       1      A_1       1       3     \Pi_g        (\mathrm{V}; n \rightarrow \pi^\star)   8.04          _              _            false
diff --git a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat
index 33e3aeee..4aa92d7e 100644
--- a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat
+++ b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat
@@ -11,9 +11,9 @@
   1       1      A_1       1       1     \Pi_g        (\mathrm{V}; n \rightarrow \pi^\star)   9.34          _              _            false
   1       1      A_1       1       1     \Sigma_u^-   (\mathrm{V}; \pi \rightarrow \pi^\star) 9.88          _              _            false
   1       1      A_1       1       1     \Delta_u     (\mathrm{V}; \pi \rightarrow \pi^\star) 10.29         _              _            false
-  1       1      A_1       1       1     \Sigma_g^+   (\mathrm{R}; n \rightarrow \sigma^\star)13.01         _              _            false
+  1       1      A_1       1       1     \Sigma_g^+   (\mathrm{R}; n \rightarrow \sigma^\star) 13.01         _              _            false
   1       1      A_1       1       1     \Pi_u        (\mathrm{R})                            13.22         _              _            false
-  1       1      A_1       1       1     \Sigma_u^+   (\mathrm{R}; n \rightarrow \sigma^\star)13.12         _              _            false
+  1       1      A_1       1       1     \Sigma_u^+   (\mathrm{R}; n \rightarrow \sigma^\star) 13.12         _              _            false
   1       1      A_1       2       1     \Pi_u        (\mathrm{R})                            13.49         _              _            false
   1       1      A_1       1       3     \Sigma_u^+   (\mathrm{V}; \pi \rightarrow \pi^\star) 7.68          _              _            false
   1       1      A_1       1       3     \Pi_g        (\mathrm{V}; n \rightarrow \pi^\star)   8.04          _              _            false
diff --git a/static/data/abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat
index e1a808a5..d858969e 100644
--- a/static/data/abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat
+++ b/static/data/abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat
@@ -11,9 +11,9 @@
   1       1      A_1       1       1     \Pi_g        (\mathrm{V}; n \rightarrow \pi^\star)   9.33          _              _            false
   1       1      A_1       1       1     \Sigma_u^-   (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87          _              _            false
   1       1      A_1       1       1     \Delta_u     (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27         _              _            false
-  1       1      A_1       1       1     \Sigma_g^+   (\mathrm{R}; n \rightarrow \sigma^\star)12.27         _              _            false
+  1       1      A_1       1       1     \Sigma_g^+   (\mathrm{R}; n \rightarrow \sigma^\star) 12.27         _              _            false
   1       1      A_1       1       1     \Pi_u        (\mathrm{R})                            12.89         _              _            false
-  1       1      A_1       1       1     \Sigma_u^+   (\mathrm{R}; n \rightarrow \sigma^\star)12.94         _              _            false
+  1       1      A_1       1       1     \Sigma_u^+   (\mathrm{R}; n \rightarrow \sigma^\star) 12.94         _              _            false
   1       1      A_1       2       1     \Pi_u        (\mathrm{R})                            13.34         _              _            false
   1       1      A_1       1       3     \Sigma_u^+   (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71          _              _            false
   1       1      A_1       1       3     \Pi_g        (\mathrm{V}; n \rightarrow \pi^\star)   8.04          _              _            false
diff --git a/static/data/abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat
index b0460a8b..e379ab26 100644
--- a/static/data/abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat
+++ b/static/data/abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat
@@ -11,9 +11,9 @@
   1       1      A_1       1       1     \Pi_g        (\mathrm{V}; n \rightarrow \pi^\star)   9.33          _              _            false
   1       1      A_1       1       1     \Sigma_u^-   (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87          _              _            false
   1       1      A_1       1       1     \Delta_u     (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27         _              _            false
-  1       1      A_1       1       1     \Sigma_g^+   (\mathrm{R}; n \rightarrow \sigma^\star)12.27         _              _            false
+  1       1      A_1       1       1     \Sigma_g^+   (\mathrm{R}; n \rightarrow \sigma^\star) 12.27         _              _            false
   1       1      A_1       1       1     \Pi_u        (\mathrm{R})                            12.89         _              _            false
-  1       1      A_1       1       1     \Sigma_u^+   (\mathrm{R}; n \rightarrow \sigma^\star)12.94         _              _            false
+  1       1      A_1       1       1     \Sigma_u^+   (\mathrm{R}; n \rightarrow \sigma^\star) 12.94         _              _            false
   1       1      A_1       2       1     \Pi_u        (\mathrm{R})                            13.34         _              _            false
   1       1      A_1       1       3     \Sigma_u^+   (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71          _              _            false
   1       1      A_1       1       3     \Pi_g        (\mathrm{V}; n \rightarrow \pi^\star)   8.04          _              _            false
diff --git a/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat
index 9058aae5..fab1fdee 100644
--- a/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat
+++ b/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat
@@ -11,9 +11,9 @@
   1       1      A_1       1       1     \Pi_g        (\mathrm{V}; n \rightarrow \pi^\star)   9.32          _              _            false
   1       1      A_1       1       1     \Sigma_u^-   (\mathrm{V}; \pi \rightarrow \pi^\star) 9.86          _              _            false
   1       1      A_1       1       1     \Delta_u     (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27         _              _            false
-  1       1      A_1       1       1     \Sigma_g^+   (\mathrm{R}; n \rightarrow \sigma^\star)12.77         _              _            false
+  1       1      A_1       1       1     \Sigma_g^+   (\mathrm{R}; n \rightarrow \sigma^\star) 12.77         _              _            false
   1       1      A_1       1       1     \Pi_u        (\mathrm{R})                            13.08         _              _            false
-  1       1      A_1       1       1     \Sigma_u^+   (\mathrm{R}; n \rightarrow \sigma^\star)13.06         _              _            false
+  1       1      A_1       1       1     \Sigma_u^+   (\mathrm{R}; n \rightarrow \sigma^\star) 13.06         _              _            false
   1       1      A_1       2       1     \Pi_u        (\mathrm{R})                            13.34         _              _            false
   1       1      A_1       1       3     \Sigma_u^+   (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71          _              _            false
   1       1      A_1       1       3     \Pi_g        (\mathrm{V}; n \rightarrow \pi^\star)   8.04          _              _            false
diff --git a/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat
index 030b90fe..354dd5c6 100644
--- a/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat
+++ b/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat
@@ -11,9 +11,9 @@
   1       1      A_1       1       1     \Pi_g        (\mathrm{V}; n \rightarrow \pi^\star)   9.32          _              _            false
   1       1      A_1       1       1     \Sigma_u^-   (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87          _              _            false
   1       1      A_1       1       1     \Delta_u     (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27         _              _            false
-  1       1      A_1       1       1     \Sigma_g^+   (\mathrm{R}; n \rightarrow \sigma^\star)12.91         _              _            false
+  1       1      A_1       1       1     \Sigma_g^+   (\mathrm{R}; n \rightarrow \sigma^\star) 12.91         _              _            false
   1       1      A_1       1       1     \Pi_u        (\mathrm{R})                            13.16         _              _            false
-  1       1      A_1       1       1     \Sigma_u^+   (\mathrm{R}; n \rightarrow \sigma^\star)13.10         _              _            false
+  1       1      A_1       1       1     \Sigma_u^+   (\mathrm{R}; n \rightarrow \sigma^\star) 13.10         _              _            false
   1       1      A_1       2       1     \Pi_u        (\mathrm{R})                            13.40         _              _            false
   1       1      A_1       1       3     \Sigma_u^+   (\mathrm{V}; \pi \rightarrow \pi^\star) 7.70          _              _            false
   1       1      A_1       1       3     \Pi_g        (\mathrm{V}; n \rightarrow \pi^\star)   8.03          _              _            false
diff --git a/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat
index 3f4346b6..549f6613 100644
--- a/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat
+++ b/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat
@@ -11,9 +11,9 @@
   1       1      A_1       1       1     \Pi_g        (\mathrm{V}; n \rightarrow \pi^\star)   9.32          _              _            false
   1       1      A_1       1       1     \Sigma_u^-   (\mathrm{V}; \pi \rightarrow \pi^\star) 9.86          _              _            false
   1       1      A_1       1       1     \Delta_u     (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27         _              _            false
-  1       1      A_1       1       1     \Sigma_g^+   (\mathrm{R}; n \rightarrow \sigma^\star)12.31         _              _            false
+  1       1      A_1       1       1     \Sigma_g^+   (\mathrm{R}; n \rightarrow \sigma^\star) 12.31         _              _            false
   1       1      A_1       1       1     \Pi_u        (\mathrm{R})                            12.92         _              _            false
-  1       1      A_1       1       1     \Sigma_u^+   (\mathrm{R}; n \rightarrow \sigma^\star)12.98         _              _            false
+  1       1      A_1       1       1     \Sigma_u^+   (\mathrm{R}; n \rightarrow \sigma^\star) 12.98         _              _            false
   1       1      A_1       2       1     \Pi_u        (\mathrm{R})                            13.30         _              _            false
   1       1      A_1       1       3     \Sigma_u^+   (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71          _              _            false
   1       1      A_1       1       3     \Pi_g        (\mathrm{V}; n \rightarrow \pi^\star)   8.04          _              _            false
diff --git a/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat
index ac363e5c..c155c363 100644
--- a/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat
+++ b/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat
@@ -11,9 +11,9 @@
   1       1      A_1       1       1     \Pi_g        (\mathrm{V}; n \rightarrow \pi^\star)   9.32          _              _            false
   1       1      A_1       1       1     \Sigma_u^-   (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87          _              _            false
   1       1      A_1       1       1     \Delta_u     (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27         _              _            false
-  1       1      A_1       1       1     \Sigma_g^+   (\mathrm{R}; n \rightarrow \sigma^\star)12.28         _              _            false
+  1       1      A_1       1       1     \Sigma_g^+   (\mathrm{R}; n \rightarrow \sigma^\star) 12.28         _              _            false
   1       1      A_1       1       1     \Pi_u        (\mathrm{R})                            12.90         _              _            false
-  1       1      A_1       1       1     \Sigma_u^+   (\mathrm{R}; n \rightarrow \sigma^\star)12.96         _              _            false
+  1       1      A_1       1       1     \Sigma_u^+   (\mathrm{R}; n \rightarrow \sigma^\star) 12.96         _              _            false
   1       1      A_1       2       1     \Pi_u        (\mathrm{R})                            13.31         _              _            false
   1       1      A_1       1       3     \Sigma_u^+   (\mathrm{V}; \pi \rightarrow \pi^\star) 7.70          _              _            false
   1       1      A_1       1       3     \Pi_g        (\mathrm{V}; n \rightarrow \pi^\star)   8.03          _              _            false
diff --git a/static/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat
index e6ed67f6..84bfef8f 100644
--- a/static/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat
+++ b/static/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat
@@ -11,9 +11,9 @@
   1       1      A_1       1       1     \Pi_g        (\mathrm{V}; n \rightarrow \pi^\star)   9.32          _              _            false
   1       1      A_1       1       1     \Sigma_u^-   (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87          _              _            false
   1       1      A_1       1       1     \Delta_u     (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27         _              _            false
-  1       1      A_1       1       1     \Sigma_g^+   (\mathrm{R}; n \rightarrow \sigma^\star)12.28         _              _            false
+  1       1      A_1       1       1     \Sigma_g^+   (\mathrm{R}; n \rightarrow \sigma^\star) 12.28         _              _            false
   1       1      A_1       1       1     \Pi_u        (\mathrm{R})                            12.90         _              _            false
-  1       1      A_1       1       1     \Sigma_u^+   (\mathrm{R}; n \rightarrow \sigma^\star)12.96         _              _            false
+  1       1      A_1       1       1     \Sigma_u^+   (\mathrm{R}; n \rightarrow \sigma^\star) 12.96         _              _            false
   1       1      A_1       2       1     \Pi_u        (\mathrm{R})                            13.31         _              _            false
   1       1      A_1       1       3     \Sigma_u^+   (\mathrm{V}; \pi \rightarrow \pi^\star) 7.70          _              _            false
   1       1      A_1       1       3     \Pi_g        (\mathrm{V}; n \rightarrow \pi^\star)   8.03          _              _            false
diff --git a/static/data/abs/dinitrogen_CC3_6-31+G(d).dat b/static/data/abs/dinitrogen_CC3_6-31+G(d).dat
new file mode 100644
index 00000000..62eb8d4a
--- /dev/null
+++ b/static/data/abs/dinitrogen_CC3_6-31+G(d).dat
@@ -0,0 +1,21 @@
+# Molecule : Dinitrogen
+# Comment  : 
+# code     : 
+# method   : CC3,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     \Pi_g        (\mathrm{V};n \rightarrow \pi^\star)    9.46          _              _            false
+  1       1      A_1       1       1     \Sigma_u^-   (\mathrm{V};\pi \rightarrow \pi^\star)  10.10         _              _            false
+  1       1      A_1       1       1     \Delta_u     (\mathrm{V};\pi \rightarrow \pi^\star)  10.47         _              _            false
+  1       1      A_1       1       1     \Sigma_g^+   (\mathrm{R})                            13.29         _              _            false
+  1       1      A_1       1       1     \Pi_u        (\mathrm{R})                            13.44         _              _            false
+  1       1      A_1       1       1     \Sigma_u^+   (\mathrm{R})                            13.51         _              _            false
+  1       1      A_1       2       1     \Pi_u        (\mathrm{R})                            13.85         _              _            false
+  1       1      A_1       1       3     \Sigma_u^+   (\mathrm{V};\pi \rightarrow \pi^\star)  7.68          _              _            false
+  1       1      A_1       1       3     \Pi_g        (\mathrm{V};n \rightarrow \pi^\star)    8.10          _              _            false
+  1       1      A_1       1       3     \Delta_u     (\mathrm{V};\pi \rightarrow \pi^\star)  8.99          _              _            false
+  1       1      A_1       1       3     \Sigma_u^-   (\mathrm{V};\pi \rightarrow \pi^\star)  9.80          _              _            false
diff --git a/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat
index 9815445a..72ccaace 100644
--- a/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat
+++ b/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat
@@ -8,14 +8,14 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     \Pi_g        (n \rightarrow \pi^\star)               9.34          _              _            false
-  1       1      A_1       1       1     \Sigma_u^-   (\pi \rightarrow \pi^\star)             9.88          _              _            false
-  1       1      A_1       1       1     \Delta_u     (\pi \rightarrow \pi^\star)             10.29         _              _            false
+  1       1      A_1       1       1     \Pi_g        (\mathrm{V};n \rightarrow \pi^\star)    9.34          _              _            false
+  1       1      A_1       1       1     \Sigma_u^-   (\mathrm{V};\pi \rightarrow \pi^\star)  9.88          _              _            false
+  1       1      A_1       1       1     \Delta_u     (\mathrm{V};\pi \rightarrow \pi^\star)  10.29         _              _            false
   1       1      A_1       1       1     \Sigma_g^+   (\mathrm{R})                            13.01         _              _            false
   1       1      A_1       1       1     \Pi_u        (\mathrm{R})                            13.22         _              _            false
   1       1      A_1       1       1     \Sigma_u^+   (\mathrm{R})                            13.12         _              _            false
   1       1      A_1       2       1     \Pi_u        (\mathrm{R})                            13.49         _              _            false
-  1       1      A_1       1       3     \Sigma_u^+   (\pi \rightarrow \pi^\star)             7.68          _              _            false
-  1       1      A_1       1       3     \Pi_g        (n \rightarrow \pi^\star)               8.04          _              _            false
-  1       1      A_1       1       3     \Delta_u     (\pi \rightarrow \pi^\star)             8.87          _              _            false
-  1       1      A_1       1       3     \Sigma_u^-   (\pi \rightarrow \pi^\star)             9.68          _              _            false
+  1       1      A_1       1       3     \Sigma_u^+   (\mathrm{V};\pi \rightarrow \pi^\star)  7.68          _              _            false
+  1       1      A_1       1       3     \Pi_g        (\mathrm{V};n \rightarrow \pi^\star)    8.04          _              _            false
+  1       1      A_1       1       3     \Delta_u     (\mathrm{V};\pi \rightarrow \pi^\star)  8.87          _              _            false
+  1       1      A_1       1       3     \Sigma_u^-   (\mathrm{V};\pi \rightarrow \pi^\star)  9.68          _              _            false
diff --git a/static/data/abs/dinitrogen_CCSDTQ_6-31+G(d).dat b/static/data/abs/dinitrogen_CCSDTQ_6-31+G(d).dat
new file mode 100644
index 00000000..3ad52f63
--- /dev/null
+++ b/static/data/abs/dinitrogen_CCSDTQ_6-31+G(d).dat
@@ -0,0 +1,21 @@
+# Molecule : Dinitrogen
+# Comment  : 
+# code     : 
+# method   : CCSDTQ,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     \Pi_g        (\mathrm{V};n \rightarrow \pi^\star)    9.43          _              _            false
+  1       1      A_1       1       1     \Sigma_u^-   (\mathrm{V};\pi \rightarrow \pi^\star)  10.10         _              _            false
+  1       1      A_1       1       1     \Delta_u     (\mathrm{V};\pi \rightarrow \pi^\star)  10.47         _              _            false
+  1       1      A_1       1       1     \Sigma_g^+   (\mathrm{R})                            13.23         _              _            false
+  1       1      A_1       1       1     \Pi_u        (\mathrm{R})                            13.28         _              _            false
+  1       1      A_1       1       1     \Sigma_u^+   (\mathrm{R})                            13.48         _              _            false
+  1       1      A_1       2       1     \Pi_u        (\mathrm{R})                            13.79         _              _            false
+  1       1      A_1       1       3     \Sigma_u^+   (\mathrm{V};\pi \rightarrow \pi^\star)  7.70          _              _            false
+  1       1      A_1       1       3     \Pi_g        (\mathrm{V};n \rightarrow \pi^\star)    8.08          _              _            false
+  1       1      A_1       1       3     \Delta_u     (\mathrm{V};\pi \rightarrow \pi^\star)  8.99          _              _            false
+  1       1      A_1       1       3     \Sigma_u^-   (\mathrm{V};\pi \rightarrow \pi^\star)  9.77          _              _            false
diff --git a/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat
index 8d6f8521..d1c48aaf 100644
--- a/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat
+++ b/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat
@@ -8,13 +8,14 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     \Pi_g        (n \rightarrow \pi^\star)               9.32          _              _            false
-  1       1      A_1       1       1     \Sigma_u^-   (\pi \rightarrow \pi^\star)             9.88          _              _            false
+  1       1      A_1       1       1     \Pi_g        (\mathrm{V};n \rightarrow \pi^\star)    9.32          _              _            false
+  1       1      A_1       1       1     \Sigma_u^-   (\mathrm{V};\pi \rightarrow \pi^\star)  9.88          _              _            false
+  1       1      A_1       1       1     \Delta_u     (\mathrm{V};\pi \rightarrow \pi^\star)  10.29         _              _            false
   1       1      A_1       1       1     \Sigma_g^+   (\mathrm{R})                            12.97         _              _            false
   1       1      A_1       1       1     \Pi_u        (\mathrm{R})                            13.09         _              _            false
   1       1      A_1       1       1     \Sigma_u^+   (\mathrm{R})                            13.09         _              _            false
   1       1      A_1       2       1     \Pi_u        (\mathrm{R})                            13.42         _              _            false
-  1       1      A_1       1       3     \Sigma_u^+   (\pi \rightarrow \pi^\star)             7.70          _              _            false
-  1       1      A_1       1       3     \Pi_g        (n \rightarrow \pi^\star)               8.02          _              _            false
-  1       1      A_1       1       3     \Delta_u     (\pi \rightarrow \pi^\star)             8.87          _              _            false
-  1       1      A_1       1       3     \Sigma_u^-   (\pi \rightarrow \pi^\star)             9.66          _              _            false
+  1       1      A_1       1       3     \Sigma_u^+   (\mathrm{V};\pi \rightarrow \pi^\star)  7.70          _              _            false
+  1       1      A_1       1       3     \Pi_g        (\mathrm{V};n \rightarrow \pi^\star)    8.02          _              _            false
+  1       1      A_1       1       3     \Delta_u     (\mathrm{V};\pi \rightarrow \pi^\star)  8.87          _              _            false
+  1       1      A_1       1       3     \Sigma_u^-   (\mathrm{V};\pi \rightarrow \pi^\star)  9.66          _              _            false
diff --git a/static/data/abs/dinitrogen_CCSDT_6-31+G(d).dat b/static/data/abs/dinitrogen_CCSDT_6-31+G(d).dat
new file mode 100644
index 00000000..76ce38b2
--- /dev/null
+++ b/static/data/abs/dinitrogen_CCSDT_6-31+G(d).dat
@@ -0,0 +1,21 @@
+# Molecule : Dinitrogen
+# Comment  : 
+# code     : 
+# method   : CCSDT,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     \Pi_g        (\mathrm{V};n \rightarrow \pi^\star)    9.44          _              _            false
+  1       1      A_1       1       1     \Sigma_u^-   (\mathrm{V};\pi \rightarrow \pi^\star)  10.10         _              _            false
+  1       1      A_1       1       1     \Delta_u     (\mathrm{V};\pi \rightarrow \pi^\star)  10.48         _              _            false
+  1       1      A_1       1       1     \Sigma_g^+   (\mathrm{R})                            13.26         _              _            false
+  1       1      A_1       1       1     \Pi_u        (\mathrm{R})                            13.32         _              _            false
+  1       1      A_1       1       1     \Sigma_u^+   (\mathrm{R})                            13.51         _              _            false
+  1       1      A_1       2       1     \Pi_u        (\mathrm{R})                            13.82         _              _            false
+  1       1      A_1       1       3     \Sigma_u^+   (\mathrm{V};\pi \rightarrow \pi^\star)  7.68          _              _            false
+  1       1      A_1       1       3     \Pi_g        (\mathrm{V};n \rightarrow \pi^\star)    8.09          _              _            false
+  1       1      A_1       1       3     \Delta_u     (\mathrm{V};\pi \rightarrow \pi^\star)  8.99          _              _            false
+  1       1      A_1       1       3     \Sigma_u^-   (\mathrm{V};\pi \rightarrow \pi^\star)  9.78          _              _            false
diff --git a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat
index f27e8fb2..66ea40eb 100644
--- a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat
+++ b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat
@@ -8,14 +8,14 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     \Pi_g        (n \rightarrow \pi^\star)               9.33          _              _            false
-  1       1      A_1       1       1     \Sigma_u^-   (\pi \rightarrow \pi^\star)             9.89          _              _            false
-  1       1      A_1       1       1     \Delta_u     (\pi \rightarrow \pi^\star)             10.30         _              _            false
+  1       1      A_1       1       1     \Pi_g        (\mathrm{V};n \rightarrow \pi^\star)    9.33          _              _            false
+  1       1      A_1       1       1     \Sigma_u^-   (\mathrm{V};\pi \rightarrow \pi^\star)  9.89          _              _            false
+  1       1      A_1       1       1     \Delta_u     (\mathrm{V};\pi \rightarrow \pi^\star)  10.30         _              _            false
   1       1      A_1       1       1     \Sigma_g^+   (\mathrm{R})                            13.00         _              _            false
   1       1      A_1       1       1     \Pi_u        (\mathrm{R})                            13.14         _              _            false
   1       1      A_1       1       1     \Sigma_u^+   (\mathrm{R})                            13.12         _              _            false
   1       1      A_1       2       1     \Pi_u        (\mathrm{R})                            13.45         _              _            false
-  1       1      A_1       1       3     \Sigma_u^+   (\pi \rightarrow \pi^\star)             7.69          _              _            false
-  1       1      A_1       1       3     \Pi_g        (n \rightarrow \pi^\star)               8.03          _              _            false
-  1       1      A_1       1       3     \Delta_u     (\pi \rightarrow \pi^\star)             8.87          _              _            false
-  1       1      A_1       1       3     \Sigma_u^-   (\pi \rightarrow \pi^\star)             9.68          _              _            false
+  1       1      A_1       1       3     \Sigma_u^+   (\mathrm{V};\pi \rightarrow \pi^\star)  7.69          _              _            false
+  1       1      A_1       1       3     \Pi_g        (\mathrm{V};n \rightarrow \pi^\star)    8.03          _              _            false
+  1       1      A_1       1       3     \Delta_u     (\mathrm{V};\pi \rightarrow \pi^\star)  8.87          _              _            false
+  1       1      A_1       1       3     \Sigma_u^-   (\mathrm{V};\pi \rightarrow \pi^\star)  9.68          _              _            false
diff --git a/static/data/abs/dinitrogen_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_TBE(FC)_aug-cc-pVTZ.dat
index 4f3bb905..eeb2dcd8 100644
--- a/static/data/abs/dinitrogen_TBE(FC)_aug-cc-pVTZ.dat
+++ b/static/data/abs/dinitrogen_TBE(FC)_aug-cc-pVTZ.dat
@@ -10,11 +10,11 @@
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     \Pi_g        (\mathrm{V};n \rightarrow \pi^\star)    9.34          92.6           _            false
   1       1      A_1       1       1     \Sigma_u^-   (\mathrm{V};\pi \rightarrow \pi^\star)  9.88          97.2           _            false
-  1       1      A_1       1       1     \Delta_u     (\mathrm{V};\pi \rightarrow \pi^\star)  10.29         95.9           0.0          false
+  1       1      A_1       1       1     \Delta_u     (\mathrm{V};\pi \rightarrow \pi^\star)  10.29         95.9           0.000        false
   1       1      A_1       1       1     \Sigma_g^+   (\mathrm{R})                            12.98         92.2           _            false
   1       1      A_1       1       1     \Pi_u        (\mathrm{R})                            13.03         82.9           0.229        false
   1       1      A_1       1       1     \Sigma_u^+   (\mathrm{R})                            13.09         92.8           0.296        false
-  1       1      A_1       2       1     \Pi_u        (\mathrm{R})                            13.46         87.4           0.0          false
+  1       1      A_1       2       1     \Pi_u        (\mathrm{R})                            13.46         87.4           0.000        false
   1       1      A_1       1       3     \Sigma_u^+   (\mathrm{V};\pi \rightarrow \pi^\star)  7.70          99.3           _            false
   1       1      A_1       1       3     \Pi_g        (\mathrm{V};n \rightarrow \pi^\star)    8.01          98.4           _            false
   1       1      A_1       1       3     \Delta_u     (\mathrm{V};\pi \rightarrow \pi^\star)  8.87          99.3           _            false
diff --git a/static/data/abs/dinitrogen_TBE_CBS.dat b/static/data/abs/dinitrogen_TBE_CBS.dat
index 603cd609..7b3cedf2 100644
--- a/static/data/abs/dinitrogen_TBE_CBS.dat
+++ b/static/data/abs/dinitrogen_TBE_CBS.dat
@@ -10,11 +10,11 @@
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     \Pi_g        (\mathrm{V};n \rightarrow \pi^\star)    9.33          92.6           _            false
   1       1      A_1       1       1     \Sigma_u^-   (\mathrm{V};\pi \rightarrow \pi^\star)  9.91          97.2           _            false
-  1       1      A_1       1       1     \Delta_u     (\mathrm{V};\pi \rightarrow \pi^\star)  10.31         95.9           0.0          false
+  1       1      A_1       1       1     \Delta_u     (\mathrm{V};\pi \rightarrow \pi^\star)  10.31         95.9           0.000        false
   1       1      A_1       1       1     \Sigma_g^+   (\mathrm{R})                            12.30         92.2           _            false
   1       1      A_1       1       1     \Pi_u        (\mathrm{R})                            12.73         82.9           0.229        false
   1       1      A_1       1       1     \Sigma_u^+   (\mathrm{R})                            12.95         92.8           0.296        false
-  1       1      A_1       2       1     \Pi_u        (\mathrm{R})                            13.27         87.4           0.0          false
+  1       1      A_1       2       1     \Pi_u        (\mathrm{R})                            13.27         87.4           0.000        false
   1       1      A_1       1       3     \Sigma_u^+   (\mathrm{V};\pi \rightarrow \pi^\star)  7.74          99.3           _            false
   1       1      A_1       1       3     \Pi_g        (\mathrm{V};n \rightarrow \pi^\star)    8.03          98.4           _            false
   1       1      A_1       1       3     \Delta_u     (\mathrm{V};\pi \rightarrow \pi^\star)  8.88          99.3           _            false
diff --git a/static/data/abs/ethylene_CC3_6-31+G(d).dat b/static/data/abs/ethylene_CC3_6-31+G(d).dat
new file mode 100644
index 00000000..5daf77f8
--- /dev/null
+++ b/static/data/abs/ethylene_CC3_6-31+G(d).dat
@@ -0,0 +1,16 @@
+# Molecule : Ethylene
+# Comment  : 
+# code     : 
+# method   : CC3,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     B_{3u}       (\mathrm{R};\pi \rightarrow 3s)         7.72          _              _            false
+  1       1      A_1       1       1     B_{1u}       (\mathrm{V};\pi \rightarrow \pi^\star)  8.14          _              _            false
+  1       1      A_1       1       1     B_{1g}       (\mathrm{R};\pi \rightarrow 3p)         8.29          _              _            false
+  1       1      A_1       1       3     B_{1u}       (\mathrm{V};\pi \rightarrow \pi^\star)  4.52          _              _            false
+  1       1      A_1       1       3     B_{3u}       (\mathrm{R};\pi \rightarrow 3s)         7.49          _              _            false
+  1       1      A_1       1       3     B_{1g}       (\mathrm{R};\pi \rightarrow 3p)         8.20          _              _            false
diff --git a/static/data/abs/ethylene_CC3_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CC3_aug-cc-pVTZ.dat
index 3224e12c..080c0f85 100644
--- a/static/data/abs/ethylene_CC3_aug-cc-pVTZ.dat
+++ b/static/data/abs/ethylene_CC3_aug-cc-pVTZ.dat
@@ -8,9 +8,9 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     B_{3u}       (\pi \rightarrow 3s)                    7.35          _              _            false
-  1       1      A_1       1       1     B_{1u}       (\pi \rightarrow \pi^\star)             7.91          _              _            false
-  1       1      A_1       1       1     B_{1g}       (\pi \rightarrow 3p)                    8.03          _              _            false
-  1       1      A_1       1       3     B_{1u}       (\pi \rightarrow \pi^\star)             4.53          _              _            false
-  1       1      A_1       1       3     B_{3u}       (\pi \rightarrow 3s)                    7.24          _              _            false
-  1       1      A_1       1       3     B_{1g}       (\pi \rightarrow 3p)                    7.98          _              _            false
+  1       1      A_1       1       1     B_{3u}       (\mathrm{R};\pi \rightarrow 3s)         7.35          _              _            false
+  1       1      A_1       1       1     B_{1u}       (\mathrm{V};\pi \rightarrow \pi^\star)  7.91          _              _            false
+  1       1      A_1       1       1     B_{1g}       (\mathrm{R};\pi \rightarrow 3p)         8.03          _              _            false
+  1       1      A_1       1       3     B_{1u}       (\mathrm{V};\pi \rightarrow \pi^\star)  4.53          _              _            false
+  1       1      A_1       1       3     B_{3u}       (\mathrm{R};\pi \rightarrow 3s)         7.24          _              _            false
+  1       1      A_1       1       3     B_{1g}       (\mathrm{R};\pi \rightarrow 3p)         7.98          _              _            false
diff --git a/static/data/abs/ethylene_CCSDTQ_6-31+G(d).dat b/static/data/abs/ethylene_CCSDTQ_6-31+G(d).dat
new file mode 100644
index 00000000..93ddf1bb
--- /dev/null
+++ b/static/data/abs/ethylene_CCSDTQ_6-31+G(d).dat
@@ -0,0 +1,16 @@
+# Molecule : Ethylene
+# Comment  : 
+# code     : 
+# method   : CCSDTQ,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     B_{3u}       (\mathrm{R};\pi \rightarrow 3s)         7.72          _              _            false
+  1       1      A_1       1       1     B_{1u}       (\mathrm{V};\pi \rightarrow \pi^\star)  8.14          _              _            false
+  1       1      A_1       1       1     B_{1g}       (\mathrm{R};\pi \rightarrow 3p)         8.29          _              _            false
+  1       1      A_1       1       3     B_{1u}       (\mathrm{V};\pi \rightarrow \pi^\star)  4.53          _              _            false
+  1       1      A_1       1       3     B_{3u}       (\mathrm{R};\pi \rightarrow 3s)         7.51          _              _            false
+  1       1      A_1       1       3     B_{1g}       (\mathrm{R};\pi \rightarrow 3p)         8.22          _              _            false
diff --git a/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat
index 6950c5ba..626388b7 100644
--- a/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat
+++ b/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat
@@ -8,7 +8,7 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     B_{3u}       (\pi \rightarrow 3s)                    7.30           _              _            false
+  1       1      A_1       1       1     B_{3u}       (\pi \rightarrow 3s)                    7.30          _              _            false
   1       1      A_1       1       1     B_{1u}       (\pi \rightarrow \pi^\star)             7.93          _              _            false
   1       1      A_1       1       1     B_{1g}       (\pi \rightarrow 3p)                    7.99          _              _            false
   1       1      A_1       1       3     B_{1u}       (\pi \rightarrow \pi^\star)             4.54          _              _            false
diff --git a/static/data/abs/ethylene_CCSDT_6-31+G(d).dat b/static/data/abs/ethylene_CCSDT_6-31+G(d).dat
new file mode 100644
index 00000000..e5c96399
--- /dev/null
+++ b/static/data/abs/ethylene_CCSDT_6-31+G(d).dat
@@ -0,0 +1,16 @@
+# Molecule : Ethylene
+# Comment  : 
+# code     : 
+# method   : CCSDT,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     B_{3u}       (\mathrm{R};\pi \rightarrow 3s)         7.73          _              _            false
+  1       1      A_1       1       1     B_{1u}       (\mathrm{V};\pi \rightarrow \pi^\star)  8.15          _              _            false
+  1       1      A_1       1       1     B_{1g}       (\mathrm{R};\pi \rightarrow 3p)         8.30          _              _            false
+  1       1      A_1       1       3     B_{1u}       (\mathrm{V};\pi \rightarrow \pi^\star)  4.53          _              _            false
+  1       1      A_1       1       3     B_{3u}       (\mathrm{R};\pi \rightarrow 3s)         7.51          _              _            false
+  1       1      A_1       1       3     B_{1g}       (\mathrm{R};\pi \rightarrow 3p)         8.22          _              _            false
diff --git a/static/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat
index ddea906b..9dc8f4ec 100644
--- a/static/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat
+++ b/static/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat
@@ -8,9 +8,9 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     B_{3u}       (\pi \rightarrow 3s)                    7.37          _              _            false
-  1       1      A_1       1       1     B_{1u}       (\pi \rightarrow \pi^\star)             7.92          _              _            false
-  1       1      A_1       1       1     B_{1g}       (\pi \rightarrow 3p)                    8.04          _              _            false
-  1       1      A_1       1       3     B_{1u}       (\pi \rightarrow \pi^\star)             4.53          _              _            false
-  1       1      A_1       1       3     B_{3u}       (\pi \rightarrow 3s)                    7.25          _              _            false
-  1       1      A_1       1       3     B_{1g}       (\pi \rightarrow 3p)                    7.99          _              _            false
+  1       1      A_1       1       1     B_{3u}       (\mathrm{R};\pi \rightarrow 3s)         7.37          _              _            false
+  1       1      A_1       1       1     B_{1u}       (\mathrm{V};\pi \rightarrow \pi^\star)  7.92          _              _            false
+  1       1      A_1       1       1     B_{1g}       (\mathrm{R};\pi \rightarrow 3p)         8.04          _              _            false
+  1       1      A_1       1       3     B_{1u}       (\mathrm{V};\pi \rightarrow \pi^\star)  4.53          _              _            false
+  1       1      A_1       1       3     B_{3u}       (\mathrm{R};\pi \rightarrow 3s)         7.25          _              _            false
+  1       1      A_1       1       3     B_{1g}       (\mathrm{R};\pi \rightarrow 3p)         7.99          _              _            false
diff --git a/static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat b/static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat
index b35e3f8b..7a700dfa 100644
--- a/static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat
+++ b/static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat
@@ -8,6 +8,9 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     B_{3u}       (\pi \rightarrow 3s)                    7.39           _              _            false
+  1       1      A_1       1       1     B_{3u}       (\pi \rightarrow 3s)                    7.40          _              _            false
+  1       1      A_1       1       1     B_{1u}       (\pi \rightarrow \pi^\star)             $^f$          _              _            false
   1       1      A_1       1       1     B_{1g}       (\pi \rightarrow 3p)                    8.07          _              _            false
   1       1      A_1       1       3     B_{1u}       (\pi \rightarrow \pi^\star)             4.54          _              _            false
+  1       1      A_1       1       3     B_{3u}       (\pi \rightarrow 3s)                    $^f$          _              _            false
+  1       1      A_1       1       3     B_{1g}       (\pi \rightarrow 3p)                    $^f$          _              _            false
diff --git a/static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ.dat
index 8e815d7f..b8e18ed8 100644
--- a/static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ.dat
+++ b/static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ.dat
@@ -13,7 +13,7 @@
   1       1      A_1       2       1     B_2          (\mathrm{R};n \rightarrow 3p)           7.53          _              _            false
   1       1      A_1       2       1     A_1          (\mathrm{R};n \rightarrow 3p)           7.47          _              _            false
   1       1      A_1       2       1     A_2          (\mathrm{R};n \rightarrow 3p)           7.99          _              _            false
-  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star)9.17          _              _            false
+  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star) 9.17          _              _            false
   1       1      A_1       3       1     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  9.46          _              _            false
   1       1      A_1       1       3     A_2          (\mathrm{V};n \rightarrow \pi^\star)    3.46          _              _            false
   1       1      A_1       1       3     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  6.20          _              _            false
diff --git a/static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ.dat
index 2fd9e320..bf19fc4d 100644
--- a/static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ.dat
+++ b/static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ.dat
@@ -13,7 +13,7 @@
   1       1      A_1       2       1     B_2          (\mathrm{R};n \rightarrow 3p)           8.45          _              _            false
   1       1      A_1       2       1     A_1          (\mathrm{R};n \rightarrow 3p)           8.61          _              _            false
   1       1      A_1       2       1     A_2          (\mathrm{R};n \rightarrow 3p)           9.02          _              _            false
-  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star)9.17          _              _            false
+  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star) 9.17          _              _            false
   1       1      A_1       3       1     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  9.05          _              _            false
   1       1      A_1       1       3     A_2          (\mathrm{V};n \rightarrow \pi^\star)    3.48          _              _            false
   1       1      A_1       1       3     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  5.71          _              _            false
diff --git a/static/data/abs/formaldehyde_CC2_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CC2_aug-cc-pVTZ.dat
index 76a44386..6af64739 100644
--- a/static/data/abs/formaldehyde_CC2_aug-cc-pVTZ.dat
+++ b/static/data/abs/formaldehyde_CC2_aug-cc-pVTZ.dat
@@ -13,7 +13,7 @@
   1       1      A_1       2       1     B_2          (\mathrm{R};n \rightarrow 3p)           7.57          _              _            false
   1       1      A_1       2       1     A_1          (\mathrm{R};n \rightarrow 3p)           7.52          _              _            false
   1       1      A_1       2       1     A_2          (\mathrm{R};n \rightarrow 3p)           8.04          _              _            false
-  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star)9.32          _              _            false
+  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star) 9.32          _              _            false
   1       1      A_1       3       1     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  9.54          _              _            false
   1       1      A_1       1       3     A_2          (\mathrm{V};n \rightarrow \pi^\star)    3.59          _              _            false
   1       1      A_1       1       3     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  6.30          _              _            false
diff --git a/static/data/abs/formaldehyde_CC3_6-31+G(d).dat b/static/data/abs/formaldehyde_CC3_6-31+G(d).dat
new file mode 100644
index 00000000..679edcb9
--- /dev/null
+++ b/static/data/abs/formaldehyde_CC3_6-31+G(d).dat
@@ -0,0 +1,23 @@
+# Molecule : Formaldehyde
+# Comment  : 
+# code     : 
+# method   : CC3,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     A_2          (\mathrm{V}; n \rightarrow \pi^\star)   4.03          _              _            false
+  1       1      A_1       1       1     B_2          (\mathrm{R};n \rightarrow 3s)           7.24          _              _            false
+  1       1      A_1       2       1     B_2          (\mathrm{R};n \rightarrow 3p)           8.02          _              _            false
+  1       1      A_1       2       1     A_1          (\mathrm{R};n \rightarrow 3p)           8.30          _              _            false
+  1       1      A_1       2       1     A_2          (\mathrm{R};n \rightarrow 3p)           8.70          _              _            false
+  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star) 9.37          _              _            false
+  1       1      A_1       3       1     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  9.83          _              _            false
+  1       1      A_1       1       3     A_2          (\mathrm{V};n \rightarrow \pi^\star)    3.66          _              _            false
+  1       1      A_1       1       3     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  6.09          _              _            false
+  1       1      A_1       1       3     B_2          (\mathrm{R};n \rightarrow 3s)           7.07          _              _            false
+  1       1      A_1       2       3     B_2          (\mathrm{R};n \rightarrow 3p)           7.84          _              _            false
+  1       1      A_1       2       3     A_1          (\mathrm{R};n \rightarrow 3p)           8.17          _              _            false
+  1       1      A_1       1       3     B_1          (\mathrm{R};n \rightarrow 3d)           8.54          _              _            false
diff --git a/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat
index 4bd005fe..1a360035 100644
--- a/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat
+++ b/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat
@@ -8,16 +8,16 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A_2          (n \rightarrow \pi^\star)               3.97          _              _            false
-  1       1      A_1       1       1     B_2          (n \rightarrow 3s)                      7.18          _              _            false
-  1       1      A_1       2       1     B_2          (n \rightarrow 3p)                      8.07          _              _            false
-  1       1      A_1       2       1     A_1          (n \rightarrow 3p)                      8.18          _              _            false
-  1       1      A_1       2       1     A_2          (n \rightarrow 3p)                      8.64          _              _            false
-  1       1      A_1       1       1     B_1          (\sigma \rightarrow \pi^\star)          9.19          _              _            false
-  1       1      A_1       3       1     A_1          (\pi \rightarrow \pi^\star)             9.48          _              _            false
-  1       1      A_1       1       3     A_2          (n \rightarrow \pi^\star)               3.57          _              _            false
-  1       1      A_1       1       3     A_1          (\pi \rightarrow \pi^\star)             6.05          _              _            false
-  1       1      A_1       1       3     B_2          (n \rightarrow 3s)                      7.03          _              _            false
-  1       1      A_1       2       3     B_2          (n \rightarrow 3p)                      7.92          _              _            false
-  1       1      A_1       2       3     A_1          (n \rightarrow 3p)                      8.08          _              _            false
-  1       1      A_1       1       3     B_1          (n \rightarrow 3d)                      8.41          _              _            false
+  1       1      A_1       1       1     A_2          (\mathrm{V}; n \rightarrow \pi^\star)   3.97          _              _            false
+  1       1      A_1       1       1     B_2          (\mathrm{R};n \rightarrow 3s)           7.18          _              _            false
+  1       1      A_1       2       1     B_2          (\mathrm{R};n \rightarrow 3p)           8.07          _              _            false
+  1       1      A_1       2       1     A_1          (\mathrm{R};n \rightarrow 3p)           8.18          _              _            false
+  1       1      A_1       2       1     A_2          (\mathrm{R};n \rightarrow 3p)           8.64          _              _            false
+  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star) 9.19          _              _            false
+  1       1      A_1       3       1     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  9.48          _              _            false
+  1       1      A_1       1       3     A_2          (\mathrm{V};n \rightarrow \pi^\star)    3.57          _              _            false
+  1       1      A_1       1       3     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  6.05          _              _            false
+  1       1      A_1       1       3     B_2          (\mathrm{R};n \rightarrow 3s)           7.03          _              _            false
+  1       1      A_1       2       3     B_2          (\mathrm{R};n \rightarrow 3p)           7.92          _              _            false
+  1       1      A_1       2       3     A_1          (\mathrm{R};n \rightarrow 3p)           8.08          _              _            false
+  1       1      A_1       1       3     B_1          (\mathrm{R};n \rightarrow 3d)           8.41          _              _            false
diff --git a/static/data/abs/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat
index 7fa65539..2b58ca68 100644
--- a/static/data/abs/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat
+++ b/static/data/abs/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat
@@ -13,5 +13,5 @@
   1       1      A_1       2       1     B_2          (\mathrm{R};n \rightarrow 3p)           8.08          _              _            false
   1       1      A_1       2       1     A_1          (\mathrm{R};n \rightarrow 3p)           8.17          _              _            false
   1       1      A_1       2       1     A_2          (\mathrm{R};n \rightarrow 3p)           8.63          _              _            false
-  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star)9.20          _              _            false
+  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star) 9.20          _              _            false
   1       1      A_1       3       1     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  9.51          _              _            false
diff --git a/static/data/abs/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat
index 189ee881..72bbcc53 100644
--- a/static/data/abs/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat
+++ b/static/data/abs/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat
@@ -13,5 +13,5 @@
   1       1      A_1       2       1     B_2          (\mathrm{R};n \rightarrow 3p)           8.11          _              _            false
   1       1      A_1       2       1     A_1          (\mathrm{R};n \rightarrow 3p)           8.21          _              _            false
   1       1      A_1       2       1     A_2          (\mathrm{R};n \rightarrow 3p)           8.66          _              _            false
-  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star)9.20          _              _            false
+  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star) 9.20          _              _            false
   1       1      A_1       3       1     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  9.51          _              _            false
diff --git a/static/data/abs/formaldehyde_CCSDTQ_6-31+G(d).dat b/static/data/abs/formaldehyde_CCSDTQ_6-31+G(d).dat
new file mode 100644
index 00000000..38cb5e2b
--- /dev/null
+++ b/static/data/abs/formaldehyde_CCSDTQ_6-31+G(d).dat
@@ -0,0 +1,23 @@
+# Molecule : Formaldehyde
+# Comment  : 
+# code     : 
+# method   : CCSDTQ,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     A_2          (\mathrm{V}; n \rightarrow \pi^\star)   4.02          _              _            false
+  1       1      A_1       1       1     B_2          (\mathrm{R};n \rightarrow 3s)           7.28          _              _            false
+  1       1      A_1       2       1     B_2          (\mathrm{R};n \rightarrow 3p)           8.04          _              _            false
+  1       1      A_1       2       1     A_1          (\mathrm{R};n \rightarrow 3p)           8.34          _              _            false
+  1       1      A_1       2       1     A_2          (\mathrm{R};n \rightarrow 3p)           8.72          _              _            false
+  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star) 9.35          _              _            false
+  1       1      A_1       3       1     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  9.78          _              _            false
+  1       1      A_1       1       3     A_2          (\mathrm{V};n \rightarrow \pi^\star)    3.66          _              _            false
+  1       1      A_1       1       3     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  6.10          _              _            false
+  1       1      A_1       1       3     B_2          (\mathrm{R};n \rightarrow 3s)           7.11          _              _            false
+  1       1      A_1       2       3     B_2          (\mathrm{R};n \rightarrow 3p)           7.86          _              _            false
+  1       1      A_1       2       3     A_1          (\mathrm{R};n \rightarrow 3p)           8.20          _              _            false
+  1       1      A_1       1       3     B_1          (\mathrm{R};n \rightarrow 3d)           8.53          _              _            false
diff --git a/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat
index 03f1c7d6..c86c2700 100644
--- a/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat
+++ b/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat
@@ -13,7 +13,7 @@
   1       1      A_1       2       1     B_2          (\mathrm{R};n \rightarrow 3p)           8.11          _              _            false
   1       1      A_1       2       1     A_1          (\mathrm{R};n \rightarrow 3p)           8.21          _              _            false
   1       1      A_1       2       1     A_2          (\mathrm{R};n \rightarrow 3p)           8.66          _              _            false
-  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star)9.18          _              _            false
+  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star) 9.18          _              _            false
   1       1      A_1       3       1     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  9.44          _              _            false
   1       1      A_1       1       3     A_2          (\mathrm{V};n \rightarrow \pi^\star)    3.57          _              _            false
   1       1      A_1       1       3     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  6.06          _              _            false
diff --git a/static/data/abs/formaldehyde_CCSDT_6-31+G(d).dat b/static/data/abs/formaldehyde_CCSDT_6-31+G(d).dat
new file mode 100644
index 00000000..d3ce35b0
--- /dev/null
+++ b/static/data/abs/formaldehyde_CCSDT_6-31+G(d).dat
@@ -0,0 +1,23 @@
+# Molecule : Formaldehyde
+# Comment  : 
+# code     : 
+# method   : CCSDT,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     A_2          (\mathrm{V}; n \rightarrow \pi^\star)   4.01          _              _            false
+  1       1      A_1       1       1     B_2          (\mathrm{R};n \rightarrow 3s)           7.23          _              _            false
+  1       1      A_1       2       1     B_2          (\mathrm{R};n \rightarrow 3p)           8.01          _              _            false
+  1       1      A_1       2       1     A_1          (\mathrm{R};n \rightarrow 3p)           8.29          _              _            false
+  1       1      A_1       2       1     A_2          (\mathrm{R};n \rightarrow 3p)           8.68          _              _            false
+  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star) 9.34          _              _            false
+  1       1      A_1       3       1     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  9.83          _              _            false
+  1       1      A_1       1       3     A_2          (\mathrm{V};n \rightarrow \pi^\star)    3.65          _              _            false
+  1       1      A_1       1       3     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  6.09          _              _            false
+  1       1      A_1       1       3     B_2          (\mathrm{R};n \rightarrow 3s)           7.06          _              _            false
+  1       1      A_1       2       3     B_2          (\mathrm{R};n \rightarrow 3p)           7.82          _              _            false
+  1       1      A_1       2       3     A_1          (\mathrm{R};n \rightarrow 3p)           8.15          _              _            false
+  1       1      A_1       1       3     B_1          (\mathrm{R};n \rightarrow 3d)           8.52          _              _            false
diff --git a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat
index d9482f5d..86d580c4 100644
--- a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat
+++ b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat
@@ -8,16 +8,16 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A_2          (n \rightarrow \pi^\star)               3.95          _              _            false
-  1       1      A_1       1       1     B_2          (n \rightarrow 3s)                      7.16          _              _            false
-  1       1      A_1       2       1     B_2          (n \rightarrow 3p)                      8.07          _              _            false
-  1       1      A_1       2       1     A_1          (n \rightarrow 3p)                      8.16          _              _            false
-  1       1      A_1       2       1     A_2          (n \rightarrow 3p)                      8.61          _              _            false
-  1       1      A_1       1       1     B_1          (\sigma \rightarrow \pi^\star)          9.17          _              _            false
-  1       1      A_1       3       1     A_1          (\pi \rightarrow \pi^\star)             9.49          _              _            false
-  1       1      A_1       1       3     A_2          (n \rightarrow \pi^\star)               3.56          _              _            false
-  1       1      A_1       1       3     A_1          (\pi \rightarrow \pi^\star)             6.05          _              _            false
-  1       1      A_1       1       3     B_2          (n \rightarrow 3s)                      7.02          _              _            false
-  1       1      A_1       2       3     B_2          (n \rightarrow 3p)                      7.90          _              _            false
-  1       1      A_1       2       3     A_1          (n \rightarrow 3p)                      8.06          _              _            false
-  1       1      A_1       1       3     B_1          (n \rightarrow 3d)                      8.40          _              _            false
+  1       1      A_1       1       1     A_2          (\mathrm{V}; n \rightarrow \pi^\star)   3.95          _              _            false
+  1       1      A_1       1       1     B_2          (\mathrm{R};n \rightarrow 3s)           7.16          _              _            false
+  1       1      A_1       2       1     B_2          (\mathrm{R};n \rightarrow 3p)           8.07          _              _            false
+  1       1      A_1       2       1     A_1          (\mathrm{R};n \rightarrow 3p)           8.16          _              _            false
+  1       1      A_1       2       1     A_2          (\mathrm{R};n \rightarrow 3p)           8.61          _              _            false
+  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star) 9.17          _              _            false
+  1       1      A_1       3       1     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  9.49          _              _            false
+  1       1      A_1       1       3     A_2          (\mathrm{V};n \rightarrow \pi^\star)    3.56          _              _            false
+  1       1      A_1       1       3     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  6.05          _              _            false
+  1       1      A_1       1       3     B_2          (\mathrm{R};n \rightarrow 3s)           7.02          _              _            false
+  1       1      A_1       2       3     B_2          (\mathrm{R};n \rightarrow 3p)           7.90          _              _            false
+  1       1      A_1       2       3     A_1          (\mathrm{R};n \rightarrow 3p)           8.06          _              _            false
+  1       1      A_1       1       3     B_1          (\mathrm{R};n \rightarrow 3d)           8.40          _              _            false
diff --git a/static/data/abs/formaldehyde_CCSD_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CCSD_aug-cc-pVTZ.dat
index 20f44351..17957311 100644
--- a/static/data/abs/formaldehyde_CCSD_aug-cc-pVTZ.dat
+++ b/static/data/abs/formaldehyde_CCSD_aug-cc-pVTZ.dat
@@ -13,7 +13,7 @@
   1       1      A_1       2       1     B_2          (\mathrm{R};n \rightarrow 3p)           8.12          _              _            false
   1       1      A_1       2       1     A_1          (\mathrm{R};n \rightarrow 3p)           8.21          _              _            false
   1       1      A_1       2       1     A_2          (\mathrm{R};n \rightarrow 3p)           8.65          _              _            false
-  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star)9.28          _              _            false
+  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star) 9.28          _              _            false
   1       1      A_1       3       1     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  9.67          _              _            false
   1       1      A_1       1       3     A_2          (\mathrm{V};n \rightarrow \pi^\star)    3.56          _              _            false
   1       1      A_1       1       3     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  5.97          _              _            false
diff --git a/static/data/abs/formaldehyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CIS(D)_aug-cc-pVTZ.dat
index b1b33bc9..849c69f9 100644
--- a/static/data/abs/formaldehyde_CIS(D)_aug-cc-pVTZ.dat
+++ b/static/data/abs/formaldehyde_CIS(D)_aug-cc-pVTZ.dat
@@ -13,7 +13,7 @@
   1       1      A_1       2       1     B_2          (\mathrm{R};n \rightarrow 3p)           7.56          _              _            false
   1       1      A_1       2       1     A_1          (\mathrm{R};n \rightarrow 3p)           8.16          _              _            false
   1       1      A_1       2       1     A_2          (\mathrm{R};n \rightarrow 3p)           8.04          _              _            false
-  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star)9.38          _              _            false
+  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star) 9.38          _              _            false
   1       1      A_1       3       1     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  9.08          _              _            false
   1       1      A_1       1       3     A_2          (\mathrm{V};n \rightarrow \pi^\star)    3.58          _              _            false
   1       1      A_1       1       3     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  6.27          _              _            false
diff --git a/static/data/abs/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat
index f38b63e9..9ba07932 100644
--- a/static/data/abs/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat
+++ b/static/data/abs/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat
@@ -13,7 +13,7 @@
   1       1      A_1       2       1     B_2          (\mathrm{R};n \rightarrow 3p)           7.53          _              _            false
   1       1      A_1       2       1     A_1          (\mathrm{R};n \rightarrow 3p)           7.47          _              _            false
   1       1      A_1       2       1     A_2          (\mathrm{R};n \rightarrow 3p)           7.99          _              _            false
-  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star)9.17          _              _            false
+  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star) 9.17          _              _            false
   1       1      A_1       3       1     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  9.46          _              _            false
   1       1      A_1       1       3     A_2          (\mathrm{V};n \rightarrow \pi^\star)    3.46          _              _            false
   1       1      A_1       1       3     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  6.20          _              _            false
diff --git a/static/data/abs/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat
index 3e15ba73..3d742a74 100644
--- a/static/data/abs/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat
+++ b/static/data/abs/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat
@@ -13,7 +13,7 @@
   1       1      A_1       2       1     B_2          (\mathrm{R};n \rightarrow 3p)           8.05          _              _            false
   1       1      A_1       2       1     A_1          (\mathrm{R};n \rightarrow 3p)           8.18          _              _            false
   1       1      A_1       2       1     A_2          (\mathrm{R};n \rightarrow 3p)           8.68          _              _            false
-  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star)9.08          _              _            false
+  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star) 9.08          _              _            false
   1       1      A_1       1       3     A_2          (\mathrm{V};n \rightarrow \pi^\star)    3.54          _              _            false
   1       1      A_1       1       3     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  5.89          _              _            false
   1       1      A_1       1       3     B_2          (\mathrm{R};n \rightarrow 3s)           7.07          _              _            false
diff --git a/static/data/abs/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat
index 2ca081dc..938b5da3 100644
--- a/static/data/abs/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat
+++ b/static/data/abs/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat
@@ -13,7 +13,7 @@
   1       1      A_1       2       1     B_2          (\mathrm{R};n \rightarrow 3p)           8.13          92.4           0.037        false
   1       1      A_1       2       1     A_1          (\mathrm{R};n \rightarrow 3p)           8.23          91.9           0.052        false
   1       1      A_1       2       1     A_2          (\mathrm{R};n \rightarrow 3p)           8.67          91.7           _            false
-  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star)9.22          90.8           0.001        false
+  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star) 9.22          90.8           0.001        false
   1       1      A_1       3       1     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  9.43          90.4           0.135        false
   1       1      A_1       1       3     A_2          (\mathrm{V};n \rightarrow \pi^\star)    3.58          98.1           _            false
   1       1      A_1       1       3     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  6.06          99.0           _            false
diff --git a/static/data/abs/formaldehyde_TBE_CBS.dat b/static/data/abs/formaldehyde_TBE_CBS.dat
index 573137c1..34901746 100644
--- a/static/data/abs/formaldehyde_TBE_CBS.dat
+++ b/static/data/abs/formaldehyde_TBE_CBS.dat
@@ -13,7 +13,7 @@
   1       1      A_1       2       1     B_2          (\mathrm{R};n \rightarrow 3p)           8.14          92.4           0.037        false
   1       1      A_1       2       1     A_1          (\mathrm{R};n \rightarrow 3p)           8.27          91.9           0.052        false
   1       1      A_1       2       1     A_2          (\mathrm{R};n \rightarrow 3p)           8.50          91.7           _            false
-  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star)9.21          90.8           0.001        false
+  1       1      A_1       1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star) 9.21          90.8           0.001        false
   1       1      A_1       3       1     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  9.26          90.4           0.135        false
   1       1      A_1       1       3     A_2          (\mathrm{V};n \rightarrow \pi^\star)    3.58          98.1           _            false
   1       1      A_1       1       3     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  6.07          99.0           _            false
diff --git a/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat
index 06a61dc9..cf2571f9 100644
--- a/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat
+++ b/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat
@@ -8,9 +8,9 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    5.45          _              _            false
-  1       1      A_1       1       1     A^\prime           (\mathrm{R};n \rightarrow 3s)           6.26          _              _            true
-  1       1      A_1       2       1     A^\prime           (\mathrm{V};\pi \rightarrow \pi^\star)  7.39          _              _            true
-  1       1      A_1       3       1     A^\prime           (\mathrm{R};n \rightarrow 3p)           6.83          _              _            true
-  1       1      A_1       1       3     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    5.15          _              _            false
-  1       1      A_1       1       3     A^\prime           (\mathrm{V};\pi \rightarrow \pi^\star)  5.88          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    5.45          _              _            false
+  1       1      A_1       1       1     A^\prime     (\mathrm{R};n \rightarrow 3s)           6.26          _              _            false
+  1       1      A_1       2       1     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  7.39          _              _            false
+  1       1      A_1       3       1     A^\prime     (\mathrm{R};n \rightarrow 3p)           6.83          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    5.15          _              _            false
+  1       1      A_1       1       3     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  5.88          _              _            false
diff --git a/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat
index ff0507f7..aee1ecc6 100644
--- a/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat
+++ b/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat
@@ -8,9 +8,9 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    5.75          _              _            false
-  1       1      A_1       1       1     A^\prime           (\mathrm{R};n \rightarrow 3s)           7.20          _              _            true
-  1       1      A_1       2       1     A^\prime           (\mathrm{V};\pi \rightarrow \pi^\star)  7.80          _              _            true
-  1       1      A_1       3       1     A^\prime           (\mathrm{R};n \rightarrow 3p)           8.12          _              _            true
-  1       1      A_1       1       3     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    5.42          _              _            false
-  1       1      A_1       1       3     A^\prime           (\mathrm{V};\pi \rightarrow \pi^\star)  5.63          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    5.75          _              _            false
+  1       1      A_1       1       1     A^\prime     (\mathrm{R};n \rightarrow 3s)           7.20          _              _            false
+  1       1      A_1       2       1     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  7.80          _              _            false
+  1       1      A_1       3       1     A^\prime     (\mathrm{R};n \rightarrow 3p)           8.12          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    5.42          _              _            false
+  1       1      A_1       1       3     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  5.63          _              _            false
diff --git a/static/data/abs/formamide_CC2_aug-cc-pVTZ.dat b/static/data/abs/formamide_CC2_aug-cc-pVTZ.dat
index 48e27bef..4af61551 100644
--- a/static/data/abs/formamide_CC2_aug-cc-pVTZ.dat
+++ b/static/data/abs/formamide_CC2_aug-cc-pVTZ.dat
@@ -8,9 +8,9 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    5.69          _              _            false
-  1       1      A_1       1       1     A^\prime           (\mathrm{R};n \rightarrow 3s)           6.31          _              _            true
-  1       1      A_1       2       1     A^\prime           (\mathrm{V};\pi \rightarrow \pi^\star)  7.55          _              _            true
-  1       1      A_1       3       1     A^\prime           (\mathrm{R};n \rightarrow 3p)           6.89          _              _            true
-  1       1      A_1       1       3     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    5.36          _              _            false
-  1       1      A_1       1       3     A^\prime           (\mathrm{V};\pi \rightarrow \pi^\star)  5.99          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    5.69          _              _            false
+  1       1      A_1       1       1     A^\prime     (\mathrm{R};n \rightarrow 3s)           6.31          _              _            false
+  1       1      A_1       2       1     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  7.55          _              _            false
+  1       1      A_1       3       1     A^\prime     (\mathrm{R};n \rightarrow 3p)           6.89          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    5.36          _              _            false
+  1       1      A_1       1       3     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  5.99          _              _            false
diff --git a/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat
index ab3f93bf..7331039d 100644
--- a/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat
+++ b/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat
@@ -8,9 +8,9 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               5.71          _              _            false
-  1       1      A_1       1       1     A^\prime           (n \rightarrow 3s)                      6.65          _              _            true
-  1       1      A_1       2       1     A^\prime           (\pi \rightarrow \pi^\star)             7.63          _              _            true
-  1       1      A_1       3       1     A^\prime           (n \rightarrow 3p)                      7.31          _              _            true
-  1       1      A_1       1       3     A^{\prime\prime}          (n \rightarrow \pi^\star)               5.42          _              _            false
-  1       1      A_1       1       3     A^\prime           (\pi \rightarrow \pi^\star)             5.83          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               5.71          _              _            false
+  1       1      A_1       1       1     A^\prime     (n \rightarrow 3s)                      6.65          _              _            false
+  1       1      A_1       2       1     A^\prime     (\pi \rightarrow \pi^\star)             7.63          _              _            false
+  1       1      A_1       3       1     A^\prime     (n \rightarrow 3p)                      7.31          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               5.42          _              _            false
+  1       1      A_1       1       3     A^\prime     (\pi \rightarrow \pi^\star)             5.83          _              _            false
diff --git a/static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat
index 954348f3..51424a40 100644
--- a/static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat
+++ b/static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat
@@ -8,9 +8,9 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               5.66          _              _            false
-  1       1      A_1       1       1     A^\prime           (n \rightarrow 3s)                      6.78          _              _            true
-  1       1      A_1       2       1     A^\prime           (\pi \rightarrow \pi^\star)             7.63          _              _            true
-  1       1      A_1       3       1     A^\prime           (n \rightarrow 3p)                      7.43          _              _            true
-  1       1      A_1       1       3     A^{\prime\prime}          (n \rightarrow \pi^\star)               5.39          _              _            false
-  1       1      A_1       1       3     A^\prime           (\pi \rightarrow \pi^\star)             5.83          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               5.66          _              _            false
+  1       1      A_1       1       1     A^\prime     (n \rightarrow 3s)                      6.78          _              _            false
+  1       1      A_1       2       1     A^\prime     (\pi \rightarrow \pi^\star)             7.63          _              _            false
+  1       1      A_1       3       1     A^\prime     (n \rightarrow 3p)                      7.43          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               5.39          _              _            false
+  1       1      A_1       1       3     A^\prime     (\pi \rightarrow \pi^\star)             5.83          _              _            false
diff --git a/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat
index 78ab2354..f8182484 100644
--- a/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat
+++ b/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat
@@ -8,9 +8,9 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               5.66          _              _            false
-  1       1      A_1       1       1     A^\prime           (n \rightarrow 3s)                      6.74          _              _            true
-  1       1      A_1       2       1     A^\prime           (\pi \rightarrow \pi^\star)             7.62          _              _            true
-  1       1      A_1       3       1     A^\prime           (n \rightarrow 3p)                      7.40          _              _            true
-  1       1      A_1       1       3     A^{\prime\prime}          (n \rightarrow \pi^\star)               5.38          _              _            false
-  1       1      A_1       1       3     A^\prime           (\pi \rightarrow \pi^\star)             5.82          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               5.66          _              _            false
+  1       1      A_1       1       1     A^\prime     (n \rightarrow 3s)                      6.74          _              _            false
+  1       1      A_1       2       1     A^\prime     (\pi \rightarrow \pi^\star)             7.62          _              _            false
+  1       1      A_1       3       1     A^\prime     (n \rightarrow 3p)                      7.40          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               5.38          _              _            false
+  1       1      A_1       1       3     A^\prime     (\pi \rightarrow \pi^\star)             5.82          _              _            false
diff --git a/static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat
index b0dd85da..acf57988 100644
--- a/static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat
+++ b/static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat
@@ -8,9 +8,9 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               5.64          _              _            false
-  1       1      A_1       1       1     A^\prime           (n \rightarrow 3s)                      6.79          _              _            true
-  1       1      A_1       2       1     A^\prime           (\pi \rightarrow \pi^\star)             7.63          _              _            true
-  1       1      A_1       3       1     A^\prime           (n \rightarrow 3p)                      7.43          _              _            true
-  1       1      A_1       1       3     A^{\prime\prime}          (n \rightarrow \pi^\star)               5.37          _              _            false
-  1       1      A_1       1       3     A^\prime           (\pi \rightarrow \pi^\star)             5.82          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               5.64          _              _            false
+  1       1      A_1       1       1     A^\prime     (n \rightarrow 3s)                      6.79          _              _            false
+  1       1      A_1       2       1     A^\prime     (\pi \rightarrow \pi^\star)             7.63          _              _            false
+  1       1      A_1       3       1     A^\prime     (n \rightarrow 3p)                      7.43          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               5.37          _              _            false
+  1       1      A_1       1       3     A^\prime     (\pi \rightarrow \pi^\star)             5.82          _              _            false
diff --git a/static/data/abs/formamide_CC3_6-31+G(d).dat b/static/data/abs/formamide_CC3_6-31+G(d).dat
new file mode 100644
index 00000000..a0c121fe
--- /dev/null
+++ b/static/data/abs/formamide_CC3_6-31+G(d).dat
@@ -0,0 +1,13 @@
+# Molecule : Formamide
+# Comment  : 
+# code     : 
+# method   : CC3,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    5.83          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    5.55          _              _            false
+  1       1      A_1       1       3     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  5.92          _              _            false
diff --git a/static/data/abs/formamide_CC3_aug-cc-pVDZ.dat b/static/data/abs/formamide_CC3_aug-cc-pVDZ.dat
index 52db46fc..02c435b4 100644
--- a/static/data/abs/formamide_CC3_aug-cc-pVDZ.dat
+++ b/static/data/abs/formamide_CC3_aug-cc-pVDZ.dat
@@ -8,9 +8,9 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               5.71          _              _            false
-  1       1      A_1       1       1     A^\prime           (n \rightarrow 3s)                      6.65          _              _            true
-  1       1      A_1       2       1     A^\prime           (\pi \rightarrow \pi^\star)             7.63          _              _            true
-  1       1      A_1       3       1     A^\prime           (n \rightarrow 3p)                      7.31          _              _            true
-  1       1      A_1       1       3     A^{\prime\prime}          (n \rightarrow \pi^\star)               5.42          _              _            false
-  1       1      A_1       1       3     A^\prime           (\pi \rightarrow \pi^\star)             5.83          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               5.71          _              _            false
+  1       1      A_1       1       1     A^\prime     (n \rightarrow 3s)                      6.65          _              _            false
+  1       1      A_1       2       1     A^\prime     (\pi \rightarrow \pi^\star)             7.63          _              _            false
+  1       1      A_1       3       1     A^\prime     (n \rightarrow 3p)                      7.31          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               5.42          _              _            false
+  1       1      A_1       1       3     A^\prime     (\pi \rightarrow \pi^\star)             5.83          _              _            false
diff --git a/static/data/abs/formamide_CC3_aug-cc-pVTZ.dat b/static/data/abs/formamide_CC3_aug-cc-pVTZ.dat
index bf4ba940..b14505fc 100644
--- a/static/data/abs/formamide_CC3_aug-cc-pVTZ.dat
+++ b/static/data/abs/formamide_CC3_aug-cc-pVTZ.dat
@@ -8,9 +8,9 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               5.66          _              _            false
-  1       1      A_1       1       1     A^\prime           (n \rightarrow 3s)                      6.74          _              _            true
-  1       1      A_1       2       1     A^\prime           (\pi \rightarrow \pi^\star)             7.62          _              _            true
-  1       1      A_1       3       1     A^\prime           (n \rightarrow 3p)                      7.40          _              _            true
-  1       1      A_1       1       3     A^{\prime\prime}          (n \rightarrow \pi^\star)               5.38          _              _            false
-  1       1      A_1       1       3     A^\prime           (\pi \rightarrow \pi^\star)             5.82          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               5.66          _              _            false
+  1       1      A_1       1       1     A^\prime     (n \rightarrow 3s)                      6.74          _              _            false
+  1       1      A_1       2       1     A^\prime     (\pi \rightarrow \pi^\star)             7.62          _              _            false
+  1       1      A_1       3       1     A^\prime     (n \rightarrow 3p)                      7.40          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               5.38          _              _            false
+  1       1      A_1       1       3     A^\prime     (\pi \rightarrow \pi^\star)             5.82          _              _            false
diff --git a/static/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat
index b8ee301e..9229f3da 100644
--- a/static/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat
+++ b/static/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat
@@ -8,7 +8,7 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    5.66          _              _            false
-  1       1      A_1       1       1     A^\prime           (\mathrm{R};n \rightarrow 3s)           6.83          _              _            true
-  1       1      A_1       2       1     A^\prime           (\mathrm{V};\pi \rightarrow \pi^\star)  7.44          _              _            true
-  1       1      A_1       3       1     A^\prime           (\mathrm{R};n \rightarrow 3p)           7.65          _              _            true
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    5.66          _              _            false
+  1       1      A_1       1       1     A^\prime     (\mathrm{R};n \rightarrow 3s)           6.83          _              _            false
+  1       1      A_1       2       1     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  7.44          _              _            false
+  1       1      A_1       3       1     A^\prime     (\mathrm{R};n \rightarrow 3p)           7.65          _              _            false
diff --git a/static/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat
index 7c3f9d35..1bcc2228 100644
--- a/static/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat
+++ b/static/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat
@@ -8,7 +8,7 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    5.67          _              _            false
-  1       1      A_1       1       1     A^\prime           (\mathrm{R};n \rightarrow 3s)           6.83          _              _            true
-  1       1      A_1       2       1     A^\prime           (\mathrm{V};\pi \rightarrow \pi^\star)  7.68          _              _            true
-  1       1      A_1       3       1     A^\prime           (\mathrm{R};n \rightarrow 3p)           7.46          _              _            true
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    5.67          _              _            false
+  1       1      A_1       1       1     A^\prime     (\mathrm{R};n \rightarrow 3s)           6.83          _              _            false
+  1       1      A_1       2       1     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  7.68          _              _            false
+  1       1      A_1       3       1     A^\prime     (\mathrm{R};n \rightarrow 3p)           7.46          _              _            false
diff --git a/static/data/abs/formamide_CCSDT_6-31+G(d).dat b/static/data/abs/formamide_CCSDT_6-31+G(d).dat
new file mode 100644
index 00000000..1a094108
--- /dev/null
+++ b/static/data/abs/formamide_CCSDT_6-31+G(d).dat
@@ -0,0 +1,13 @@
+# Molecule : Formamide
+# Comment  : 
+# code     : 
+# method   : CCSDT,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    5.79          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    5.52          _              _            false
+  1       1      A_1       1       3     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  5.90          _              _            false
diff --git a/static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat
index 5d50fda4..29d416f5 100644
--- a/static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat
+++ b/static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat
@@ -8,9 +8,9 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               5.68          _              _            false
-  1       1      A_1       1       1     A^\prime           (n \rightarrow 3s)                      6.64          _              _            true
-  1       1      A_1       2       1     A^\prime           (\pi \rightarrow \pi^\star)             7.62          _              _            true
-  1       1      A_1       3       1     A^\prime           (n \rightarrow 3p)                      7.29          _              _            true
-  1       1      A_1       1       3     A^{\prime\prime}          (n \rightarrow \pi^\star)               5.39          _              _            false
-  1       1      A_1       1       3     A^\prime           (\pi \rightarrow \pi^\star)             5.81          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               5.68          _              _            false
+  1       1      A_1       1       1     A^\prime     (n \rightarrow 3s)                      6.64          _              _            false
+  1       1      A_1       2       1     A^\prime     (\pi \rightarrow \pi^\star)             7.62          _              _            false
+  1       1      A_1       3       1     A^\prime     (n \rightarrow 3p)                      7.29          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               5.39          _              _            false
+  1       1      A_1       1       3     A^\prime     (\pi \rightarrow \pi^\star)             5.81          _              _            false
diff --git a/static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat
index 6b8abbb9..25652118 100644
--- a/static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat
+++ b/static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat
@@ -8,6 +8,6 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               5.63          _              _            false
-  1       1      A_1       1       1     A^\prime           (n \rightarrow 3s)                      6.74          _              _            true
-  1       1      A_1       3       1     A^\prime           (n \rightarrow 3p)                      7.38          _              _            true
+  1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               5.63          _              _            false
+  1       1      A_1       1       1     A^\prime     (n \rightarrow 3s)                      6.74          _              _            false
+  1       1      A_1       3       1     A^\prime     (n \rightarrow 3p)                      7.38          _              _            false
diff --git a/static/data/abs/formamide_CCSD_aug-cc-pVTZ.dat b/static/data/abs/formamide_CCSD_aug-cc-pVTZ.dat
index cd21abe7..060cc149 100644
--- a/static/data/abs/formamide_CCSD_aug-cc-pVTZ.dat
+++ b/static/data/abs/formamide_CCSD_aug-cc-pVTZ.dat
@@ -8,9 +8,9 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    5.69          _              _            false
-  1       1      A_1       1       1     A^\prime           (\mathrm{R};n \rightarrow 3s)           6.99          _              _            true
-  1       1      A_1       2       1     A^\prime           (\mathrm{V};\pi \rightarrow \pi^\star)  7.55          _              _            true
-  1       1      A_1       3       1     A^\prime           (\mathrm{R};n \rightarrow 3p)           7.78          _              _            true
-  1       1      A_1       1       3     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    5.36          _              _            false
-  1       1      A_1       1       3     A^\prime           (\mathrm{V};\pi \rightarrow \pi^\star)  5.77          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    5.69          _              _            false
+  1       1      A_1       1       1     A^\prime     (\mathrm{R};n \rightarrow 3s)           6.99          _              _            false
+  1       1      A_1       2       1     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  7.55          _              _            false
+  1       1      A_1       3       1     A^\prime     (\mathrm{R};n \rightarrow 3p)           7.78          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    5.36          _              _            false
+  1       1      A_1       1       3     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  5.77          _              _            false
diff --git a/static/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat
index d125403c..6e078446 100644
--- a/static/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat
+++ b/static/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat
@@ -8,9 +8,9 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    5.58          _              _            false
-  1       1      A_1       1       1     A^\prime           (\mathrm{R};n \rightarrow 3s)           6.82          _              _            true
-  1       1      A_1       2       1     A^\prime           (\mathrm{V};\pi \rightarrow \pi^\star)  6.84          _              _            true
-  1       1      A_1       3       1     A^\prime           (\mathrm{R};n \rightarrow 3p)           6.89          _              _            true
-  1       1      A_1       1       3     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    5.31          _              _            false
-  1       1      A_1       1       3     A^\prime           (\mathrm{V};\pi \rightarrow \pi^\star)  6.07          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    5.58          _              _            false
+  1       1      A_1       1       1     A^\prime     (\mathrm{R};n \rightarrow 3s)           6.82          _              _            false
+  1       1      A_1       2       1     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  6.84          _              _            false
+  1       1      A_1       3       1     A^\prime     (\mathrm{R};n \rightarrow 3p)           6.89          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    5.31          _              _            false
+  1       1      A_1       1       3     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  6.07          _              _            false
diff --git a/static/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat
index 814637a0..2e140cea 100644
--- a/static/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat
+++ b/static/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat
@@ -8,9 +8,9 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    5.45          _              _            false
-  1       1      A_1       1       1     A^\prime           (\mathrm{R};n \rightarrow 3s)           6.26          _              _            true
-  1       1      A_1       2       1     A^\prime           (\mathrm{V};\pi \rightarrow \pi^\star)  7.39          _              _            true
-  1       1      A_1       3       1     A^\prime           (\mathrm{R};n \rightarrow 3p)           6.83          _              _            true
-  1       1      A_1       1       3     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    5.15          _              _            false
-  1       1      A_1       1       3     A^\prime           (\mathrm{V};\pi \rightarrow \pi^\star)  5.88          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    5.45          _              _            false
+  1       1      A_1       1       1     A^\prime     (\mathrm{R};n \rightarrow 3s)           6.26          _              _            false
+  1       1      A_1       2       1     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  7.39          _              _            false
+  1       1      A_1       3       1     A^\prime     (\mathrm{R};n \rightarrow 3p)           6.83          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    5.15          _              _            false
+  1       1      A_1       1       3     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  5.88          _              _            false
diff --git a/static/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat
index f752ee04..3b4813e4 100644
--- a/static/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat
+++ b/static/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat
@@ -8,7 +8,7 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    5.72          _              _            false
-  1       1      A_1       1       1     A^\prime           (\mathrm{R};n \rightarrow 3s)           6.94          _              _            true
-  1       1      A_1       1       3     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    5.29          _              _            false
-  1       1      A_1       1       3     A^\prime           (\mathrm{V};\pi \rightarrow \pi^\star)  5.74          _              _            true
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    5.72          _              _            false
+  1       1      A_1       1       1     A^\prime     (\mathrm{R};n \rightarrow 3s)           6.94          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    5.29          _              _            false
+  1       1      A_1       1       3     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  5.74          _              _            false
diff --git a/static/data/abs/formamide_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/formamide_TBE(FC)_aug-cc-pVTZ.dat
index 30f7ae57..3d445e8f 100644
--- a/static/data/abs/formamide_TBE(FC)_aug-cc-pVTZ.dat
+++ b/static/data/abs/formamide_TBE(FC)_aug-cc-pVTZ.dat
@@ -8,9 +8,9 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    5.65          90.8           0.0          false
-  1       1      A_1       1       1     A^\prime           (\mathrm{R};n \rightarrow 3s)           6.77          88.6           0.001        true
-  1       1      A_1       2       1     A^\prime           (\mathrm{V};\pi \rightarrow \pi^\star)  7.63          89.3           0.251        true
-  1       1      A_1       3       1     A^\prime           (\mathrm{R};n \rightarrow 3p)           7.38          89.6           0.111        true
-  1       1      A_1       1       3     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    5.38          97.7           _            false
-  1       1      A_1       1       3     A^\prime           (\mathrm{V};\pi \rightarrow \pi^\star)  5.81          98.2           _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    5.65          90.8           0.000        false
+  1       1      A_1       1       1     A^\prime     (\mathrm{R};n \rightarrow 3s)           6.77          88.6           0.001        false
+  1       1      A_1       2       1     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  7.63          89.3           0.251        false
+  1       1      A_1       3       1     A^\prime     (\mathrm{R};n \rightarrow 3p)           7.38          89.6           0.111        false
+  1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    5.38          97.7           _            false
+  1       1      A_1       1       3     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  5.81          98.2           _            false
diff --git a/static/data/abs/formamide_TBE_CBS.dat b/static/data/abs/formamide_TBE_CBS.dat
index 3787c358..c87c52f2 100644
--- a/static/data/abs/formamide_TBE_CBS.dat
+++ b/static/data/abs/formamide_TBE_CBS.dat
@@ -8,9 +8,9 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    5.63          90.8           0.0          false
-  1       1      A_1       1       1     A^\prime           (\mathrm{R};n \rightarrow 3s)           6.81          88.6           0.001        true
-  1       1      A_1       2       1     A^\prime           (\mathrm{V};\pi \rightarrow \pi^\star)  7.64          89.3           0.251        true
-  1       1      A_1       3       1     A^\prime           (\mathrm{R};n \rightarrow 3p)           7.41          89.6           0.111        true
-  1       1      A_1       1       3     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    5.37          97.7           _            false
-  1       1      A_1       1       3     A^\prime           (\mathrm{V};\pi \rightarrow \pi^\star)  5.81          98.2           _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    5.63          90.8           0.000        false
+  1       1      A_1       1       1     A^\prime     (\mathrm{R};n \rightarrow 3s)           6.81          88.6           0.001        false
+  1       1      A_1       2       1     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  7.64          89.3           0.251        false
+  1       1      A_1       3       1     A^\prime     (\mathrm{R};n \rightarrow 3p)           7.41          89.6           0.111        false
+  1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    5.37          97.7           _            false
+  1       1      A_1       1       3     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  5.81          98.2           _            false
diff --git a/static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat b/static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat
index 7a6f20b5..b29fbf40 100644
--- a/static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat
+++ b/static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat
@@ -8,8 +8,8 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               5.70          _              _            false
-  1       1      A_1       1       1     A^\prime           (n \rightarrow 3s)                      6.67          _              _            true
-  1       1      A_1       2       1     A^\prime           (\pi \rightarrow \pi^\star)             7.64          _              _            true
-  1       1      A_1       1       3     A^{\prime\prime}          (n \rightarrow \pi^\star)               5.42          _              _            false
-  1       1      A_1       1       3     A^\prime           (\pi \rightarrow \pi^\star)             5.82          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               5.70          _              _            false
+  1       1      A_1       1       1     A^\prime     (n \rightarrow 3s)                      6.67          _              _            false
+  1       1      A_1       2       1     A^\prime     (\pi \rightarrow \pi^\star)             7.64          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               5.42          _              _            false
+  1       1      A_1       1       3     A^\prime     (\pi \rightarrow \pi^\star)             5.82          _              _            false
diff --git a/static/data/abs/formamide_exFCI_aug-cc-pVTZ.dat b/static/data/abs/formamide_exFCI_aug-cc-pVTZ.dat
index db8db2aa..5ed55d28 100644
--- a/static/data/abs/formamide_exFCI_aug-cc-pVTZ.dat
+++ b/static/data/abs/formamide_exFCI_aug-cc-pVTZ.dat
@@ -8,7 +8,7 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               5.7           _              _            false
-  1       1      A_1       2       1     A^\prime           (\pi \rightarrow \pi^\star)             7.63          _              _            true
-  1       1      A_1       1       3     A^{\prime\prime}          (n \rightarrow \pi^\star)               5.4           _              _            false
-  1       1      A_1       1       3     A^\prime           (\pi \rightarrow \pi^\star)             5.7           _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               5.7           _              _            false
+  1       1      A_1       2       1     A^\prime     (\pi \rightarrow \pi^\star)             7.63          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               5.4           _              _            false
+  1       1      A_1       1       3     A^\prime     (\pi \rightarrow \pi^\star)             5.7           _              _            false
diff --git a/static/data/abs/formamide_exp.dat b/static/data/abs/formamide_exp.dat
index ca2f88e0..d6741c06 100644
--- a/static/data/abs/formamide_exp.dat
+++ b/static/data/abs/formamide_exp.dat
@@ -8,9 +8,9 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               5.8           _              _            false
-  1       1      A_1       1       1     A^\prime           (n \rightarrow 3s)                      6.35          _              _            true
-  1       1      A_1       2       1     A^\prime           (\pi \rightarrow \pi^\star)             7.37          _              _            true
-  1       1      A_1       3       1     A^\prime           (n \rightarrow 3p)                      7.73          _              _            true
-  1       1      A_1       1       3     A^{\prime\prime}          (n \rightarrow \pi^\star)               5.2           _              _            false
-  1       1      A_1       1       3     A^\prime           (\pi \rightarrow \pi^\star)             6            _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               5.8           _              _            false
+  1       1      A_1       1       1     A^\prime     (n \rightarrow 3s)                      6.35          _              _            false
+  1       1      A_1       2       1     A^\prime     (\pi \rightarrow \pi^\star)             7.37          _              _            false
+  1       1      A_1       3       1     A^\prime     (n \rightarrow 3p)                      7.73          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               5.2           _              _            false
+  1       1      A_1       1       3     A^\prime     (\pi \rightarrow \pi^\star)             6            _              _            true
diff --git a/static/data/abs/hydrogen_chloride_CC3_6-31+G(d).dat b/static/data/abs/hydrogen_chloride_CC3_6-31+G(d).dat
new file mode 100644
index 00000000..19606d23
--- /dev/null
+++ b/static/data/abs/hydrogen_chloride_CC3_6-31+G(d).dat
@@ -0,0 +1,11 @@
+# Molecule : Hydrogen chloride
+# Comment  : 
+# code     : 
+# method   : CC3,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     \Pi          (\mathrm{CT})                           7.84          _              _            false
diff --git a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ.dat
new file mode 100644
index 00000000..b571a8e1
--- /dev/null
+++ b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVDZ.dat
@@ -0,0 +1,11 @@
+# Molecule : Hydrogen chloride
+# Comment  : 
+# code     : 
+# method   : CC3,aug-cc-pVDZ
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     \Pi          (\mathrm{CT})                           7.82          _              _            false
diff --git a/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ.dat
new file mode 100644
index 00000000..9445ff94
--- /dev/null
+++ b/static/data/abs/hydrogen_chloride_CC3_aug-cc-pVQZ.dat
@@ -0,0 +1,11 @@
+# Molecule : Hydrogen chloride
+# Comment  : 
+# code     : 
+# method   : CC3,aug-cc-pVQZ
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     \Pi          (\mathrm{CT})                           7.89          _              _            false
diff --git a/static/data/abs/hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat
new file mode 100644
index 00000000..34fd1ec9
--- /dev/null
+++ b/static/data/abs/hydrogen_chloride_CCSDTQP_aug-cc-pVDZ.dat
@@ -0,0 +1,11 @@
+# Molecule : Hydrogen chloride
+# Comment  : 
+# code     : 
+# method   : CCSDTQP,aug-cc-pVDZ
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     \Pi          (\mathrm{CT})                           7.82          _              _            false
diff --git a/static/data/abs/hydrogen_chloride_CCSDTQ_6-31+G(d).dat b/static/data/abs/hydrogen_chloride_CCSDTQ_6-31+G(d).dat
new file mode 100644
index 00000000..44e20c1f
--- /dev/null
+++ b/static/data/abs/hydrogen_chloride_CCSDTQ_6-31+G(d).dat
@@ -0,0 +1,11 @@
+# Molecule : Hydrogen chloride
+# Comment  : 
+# code     : 
+# method   : CCSDTQ,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     \Pi          (\mathrm{CT})                           7.84          _              _            false
diff --git a/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat
new file mode 100644
index 00000000..b3b8b559
--- /dev/null
+++ b/static/data/abs/hydrogen_chloride_CCSDTQ_aug-cc-pVDZ.dat
@@ -0,0 +1,11 @@
+# Molecule : Hydrogen chloride
+# Comment  : 
+# code     : 
+# method   : CCSDTQ,aug-cc-pVDZ
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     \Pi          (\mathrm{CT})                           7.82          _              _            false
diff --git a/static/data/abs/hydrogen_chloride_CCSDT_6-31+G(d).dat b/static/data/abs/hydrogen_chloride_CCSDT_6-31+G(d).dat
new file mode 100644
index 00000000..a4411452
--- /dev/null
+++ b/static/data/abs/hydrogen_chloride_CCSDT_6-31+G(d).dat
@@ -0,0 +1,11 @@
+# Molecule : Hydrogen chloride
+# Comment  : 
+# code     : 
+# method   : CCSDT,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     \Pi          (\mathrm{CT})                           7.84          _              _            false
diff --git a/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat
new file mode 100644
index 00000000..304753cf
--- /dev/null
+++ b/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVDZ.dat
@@ -0,0 +1,11 @@
+# Molecule : Hydrogen chloride
+# Comment  : 
+# code     : 
+# method   : CCSDT,aug-cc-pVDZ
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     \Pi          (\mathrm{CT})                           7.81          _              _            false
diff --git a/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat
new file mode 100644
index 00000000..56c711b0
--- /dev/null
+++ b/static/data/abs/hydrogen_chloride_CCSDT_aug-cc-pVQZ.dat
@@ -0,0 +1,11 @@
+# Molecule : Hydrogen chloride
+# Comment  : 
+# code     : 
+# method   : CCSDT,aug-cc-pVQZ
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     \Pi          (\mathrm{CT})                           7.88          _              _            false
diff --git a/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVDZ.dat
new file mode 100644
index 00000000..927f8e38
--- /dev/null
+++ b/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVDZ.dat
@@ -0,0 +1,11 @@
+# Molecule : Hydrogen chloride
+# Comment  : 
+# code     : 
+# method   : exFCI,aug-cc-pVDZ
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     \Pi          (\mathrm{CT})                           7.82          _              _            false
diff --git a/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVQZ.dat
new file mode 100644
index 00000000..5ed42a54
--- /dev/null
+++ b/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVQZ.dat
@@ -0,0 +1,11 @@
+# Molecule : Hydrogen chloride
+# Comment  : 
+# code     : 
+# method   : exFCI,aug-cc-pVQZ
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     \Pi          (\mathrm{CT})                           7.88          _              _            false
diff --git a/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVTZ.dat
new file mode 100644
index 00000000..6301a162
--- /dev/null
+++ b/static/data/abs/hydrogen_chloride_exFCI_aug-cc-pVTZ.dat
@@ -0,0 +1,11 @@
+# Molecule : Hydrogen chloride
+# Comment  : 
+# code     : 
+# method   : exFCI,aug-cc-pVTZ
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     \Pi          (\mathrm{CT})                           7.84          _              _            false
diff --git a/static/data/abs/hydrogen_sulfide_CC3_6-31+G(d).dat b/static/data/abs/hydrogen_sulfide_CC3_6-31+G(d).dat
new file mode 100644
index 00000000..cb66857e
--- /dev/null
+++ b/static/data/abs/hydrogen_sulfide_CC3_6-31+G(d).dat
@@ -0,0 +1,14 @@
+# Molecule : Hydrogen sulfide
+# Comment  : 
+# code     : 
+# method   : CC3,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     A_2          (\mathrm{R};n \rightarrow 4p)           6.47          _              _            false
+  1       1      A_1       1       1     B_1          (\mathrm{R};n \rightarrow 4s)           6.05          _              _            false
+  1       1      A_1       1       3     A_2          (\mathrm{R};n \rightarrow 4p)           6.01          _              _            false
+  1       1      A_1       1       3     B_1          (\mathrm{R};n \rightarrow 4s)           5.66          _              _            false
diff --git a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ.dat
index 20dd5b5c..93bbbdd0 100644
--- a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ.dat
+++ b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVQZ.dat
@@ -10,5 +10,5 @@
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A_2          (n \rightarrow 4p)                      6.16          _              _            false
   1       1      A_1       1       1     B_1          (n \rightarrow 4s)                      6.29          _              _            false
-  1       1      A_1       1       3     A_2          (n \rightarrow 4p)                      5.80           _              _            false
+  1       1      A_1       1       3     A_2          (n \rightarrow 4p)                      5.80          _              _            false
   1       1      A_1       1       3     B_1          (n \rightarrow 4s)                      5.93          _              _            false
diff --git a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ.dat
index dbe06ed5..69f28cd4 100644
--- a/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ.dat
+++ b/static/data/abs/hydrogen_sulfide_CC3_aug-cc-pVTZ.dat
@@ -8,7 +8,7 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A_2          (n \rightarrow 4p)                      6.19          _              _            false
-  1       1      A_1       1       1     B_1          (n \rightarrow 4s)                      6.24          _              _            false
-  1       1      A_1       1       3     A_2          (n \rightarrow 4p)                      5.82          _              _            false
-  1       1      A_1       1       3     B_1          (n \rightarrow 4s)                      5.88          _              _            false
+  1       1      A_1       1       1     A_2          (\mathrm{R};n \rightarrow 4p)           6.19          _              _            false
+  1       1      A_1       1       1     B_1          (\mathrm{R};n \rightarrow 4s)           6.24          _              _            false
+  1       1      A_1       1       3     A_2          (\mathrm{R};n \rightarrow 4p)           5.82          _              _            false
+  1       1      A_1       1       3     B_1          (\mathrm{R};n \rightarrow 4s)           5.88          _              _            false
diff --git a/static/data/abs/hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat
index 6754b092..4d00cff8 100644
--- a/static/data/abs/hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat
+++ b/static/data/abs/hydrogen_sulfide_CCSDTQP_aug-cc-pVDZ.dat
@@ -10,5 +10,5 @@
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A_2          (n \rightarrow 4p)                      6.29          _              _            false
   1       1      A_1       1       1     B_1          (n \rightarrow 4s)                      6.10          _              _            false
-  1       1      A_1       1       3     A_2          (n \rightarrow 4p)                      5.90           _              _            false
+  1       1      A_1       1       3     A_2          (n \rightarrow 4p)                      5.90          _              _            false
   1       1      A_1       1       3     B_1          (n \rightarrow 4s)                      5.75          _              _            false
diff --git a/static/data/abs/hydrogen_sulfide_CCSDTQ_6-31+G(d).dat b/static/data/abs/hydrogen_sulfide_CCSDTQ_6-31+G(d).dat
new file mode 100644
index 00000000..691e971d
--- /dev/null
+++ b/static/data/abs/hydrogen_sulfide_CCSDTQ_6-31+G(d).dat
@@ -0,0 +1,14 @@
+# Molecule : Hydrogen sulfide
+# Comment  : 
+# code     : 
+# method   : CCSDTQ,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     A_2          (\mathrm{R};n \rightarrow 4p)           6.46          _              _            false
+  1       1      A_1       1       1     B_1          (\mathrm{R};n \rightarrow 4s)           6.05          _              _            false
+  1       1      A_1       1       3     A_2          (\mathrm{R};n \rightarrow 4p)           6.00          _              _            false
+  1       1      A_1       1       3     B_1          (\mathrm{R};n \rightarrow 4s)           5.66          _              _            false
diff --git a/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat
index 5f238eb6..069ff180 100644
--- a/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat
+++ b/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVDZ.dat
@@ -10,5 +10,5 @@
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A_2          (n \rightarrow 4p)                      6.29          _              _            false
   1       1      A_1       1       1     B_1          (n \rightarrow 4s)                      6.10          _              _            false
-  1       1      A_1       1       3     A_2          (n \rightarrow 4p)                      5.90           _              _            false
+  1       1      A_1       1       3     A_2          (n \rightarrow 4p)                      5.90          _              _            false
   1       1      A_1       1       3     B_1          (n \rightarrow 4s)                      5.75          _              _            false
diff --git a/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVTZ.dat
index fd4f2421..e3cec13c 100644
--- a/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVTZ.dat
+++ b/static/data/abs/hydrogen_sulfide_CCSDTQ_aug-cc-pVTZ.dat
@@ -8,7 +8,7 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A_2          (n \rightarrow 4p)                      6.18          _              _            false
-  1       1      A_1       1       1     B_1          (n \rightarrow 4s)                      6.24          _              _            false
-  1       1      A_1       1       3     A_2          (n \rightarrow 4p)                      5.81          _              _            false
-  1       1      A_1       1       3     B_1          (n \rightarrow 4s)                      5.88          _              _            false
+  1       1      A_1       1       1     A_2          (\mathrm{R};n \rightarrow 4p)           6.18          _              _            false
+  1       1      A_1       1       1     B_1          (\mathrm{R};n \rightarrow 4s)           6.24          _              _            false
+  1       1      A_1       1       3     A_2          (\mathrm{R};n \rightarrow 4p)           5.81          _              _            false
+  1       1      A_1       1       3     B_1          (\mathrm{R};n \rightarrow 4s)           5.88          _              _            false
diff --git a/static/data/abs/hydrogen_sulfide_CCSDT_6-31+G(d).dat b/static/data/abs/hydrogen_sulfide_CCSDT_6-31+G(d).dat
new file mode 100644
index 00000000..d206585b
--- /dev/null
+++ b/static/data/abs/hydrogen_sulfide_CCSDT_6-31+G(d).dat
@@ -0,0 +1,14 @@
+# Molecule : Hydrogen sulfide
+# Comment  : 
+# code     : 
+# method   : CCSDT,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     A_2          (\mathrm{R};n \rightarrow 4p)           6.46          _              _            false
+  1       1      A_1       1       1     B_1          (\mathrm{R};n \rightarrow 4s)           6.05          _              _            false
+  1       1      A_1       1       3     A_2          (\mathrm{R};n \rightarrow 4p)           6.00          _              _            false
+  1       1      A_1       1       3     B_1          (\mathrm{R};n \rightarrow 4s)           5.66          _              _            false
diff --git a/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat
index af29837f..19193bbc 100644
--- a/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat
+++ b/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVDZ.dat
@@ -10,5 +10,5 @@
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A_2          (n \rightarrow 4p)                      6.29          _              _            false
   1       1      A_1       1       1     B_1          (n \rightarrow 4s)                      6.10          _              _            false
-  1       1      A_1       1       3     A_2          (n \rightarrow 4p)                      5.90           _              _            false
+  1       1      A_1       1       3     A_2          (n \rightarrow 4p)                      5.90          _              _            false
   1       1      A_1       1       3     B_1          (n \rightarrow 4s)                      5.75          _              _            false
diff --git a/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat
index b90c9f11..4ccf16f1 100644
--- a/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat
+++ b/static/data/abs/hydrogen_sulfide_CCSDT_aug-cc-pVTZ.dat
@@ -8,7 +8,7 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A_2          (n \rightarrow 4p)                      6.18          _              _            false
-  1       1      A_1       1       1     B_1          (n \rightarrow 4s)                      6.24          _              _            false
-  1       1      A_1       1       3     A_2          (n \rightarrow 4p)                      5.81          _              _            false
-  1       1      A_1       1       3     B_1          (n \rightarrow 4s)                      5.88          _              _            false
+  1       1      A_1       1       1     A_2          (\mathrm{R};n \rightarrow 4p)           6.18          _              _            false
+  1       1      A_1       1       1     B_1          (\mathrm{R};n \rightarrow 4s)           6.24          _              _            false
+  1       1      A_1       1       3     A_2          (\mathrm{R};n \rightarrow 4p)           5.81          _              _            false
+  1       1      A_1       1       3     B_1          (\mathrm{R};n \rightarrow 4s)           5.88          _              _            false
diff --git a/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat
index 598d0ddd..11bf4e9a 100644
--- a/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat
+++ b/static/data/abs/hydrogen_sulfide_exFCI_aug-cc-pVDZ.dat
@@ -10,5 +10,5 @@
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A_2          (n \rightarrow 4p)                      6.29          _              _            false
   1       1      A_1       1       1     B_1          (n \rightarrow 4s)                      6.10          _              _            false
-  1       1      A_1       1       3     A_2          (n \rightarrow 4p)                      5.90           _              _            false
+  1       1      A_1       1       3     A_2          (n \rightarrow 4p)                      5.90          _              _            false
   1       1      A_1       1       3     B_1          (n \rightarrow 4s)                      5.75          _              _            false
diff --git a/static/data/abs/ketene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/ketene_ADC(2)_aug-cc-pVTZ.dat
index e70d9be0..52eb2662 100644
--- a/static/data/abs/ketene_ADC(2)_aug-cc-pVTZ.dat
+++ b/static/data/abs/ketene_ADC(2)_aug-cc-pVTZ.dat
@@ -14,4 +14,4 @@
   1       1      A_1       1       3     A_2          (\mathrm{V};n \rightarrow \pi^\star)    3.92          _              _            false
   1       1      A_1       1       3     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  5.67          _              _            false
   1       1      A_1       1       3     B_1          (\mathrm{R};n \rightarrow 3s)           5.85          _              _            false
-  1       1      A_1       1       3     A_2          (\mathrm{R};\pi \rightarrow 3p)         7.15          _              _            false
+  1       1      A_1       2       3     A_2          (\mathrm{R};\pi \rightarrow 3p)         7.15          _              _            false
diff --git a/static/data/abs/ketene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/ketene_ADC(3)_aug-cc-pVTZ.dat
index 2328be32..df225473 100644
--- a/static/data/abs/ketene_ADC(3)_aug-cc-pVTZ.dat
+++ b/static/data/abs/ketene_ADC(3)_aug-cc-pVTZ.dat
@@ -14,4 +14,4 @@
   1       1      A_1       1       3     A_2          (\mathrm{V};n \rightarrow \pi^\star)    3.56          _              _            false
   1       1      A_1       1       3     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  5.39          _              _            false
   1       1      A_1       1       3     B_1          (\mathrm{R};n \rightarrow 3s)           5.67          _              _            false
-  1       1      A_1       1       3     A_2          (\mathrm{R};\pi \rightarrow 3p)         7.03          _              _            false
+  1       1      A_1       2       3     A_2          (\mathrm{R};\pi \rightarrow 3p)         7.03          _              _            false
diff --git a/static/data/abs/ketene_CC2_aug-cc-pVTZ.dat b/static/data/abs/ketene_CC2_aug-cc-pVTZ.dat
index 0e46d501..bd8ce096 100644
--- a/static/data/abs/ketene_CC2_aug-cc-pVTZ.dat
+++ b/static/data/abs/ketene_CC2_aug-cc-pVTZ.dat
@@ -14,4 +14,4 @@
   1       1      A_1       1       3     A_2          (\mathrm{V};n \rightarrow \pi^\star)    3.98          _              _            false
   1       1      A_1       1       3     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  5.72          _              _            false
   1       1      A_1       1       3     B_1          (\mathrm{R};n \rightarrow 3s)           5.77          _              _            false
-  1       1      A_1       1       3     A_2          (\mathrm{R};\pi \rightarrow 3p)         7.06          _              _            false
+  1       1      A_1       2       3     A_2          (\mathrm{R};\pi \rightarrow 3p)         7.06          _              _            false
diff --git a/static/data/abs/ketene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/ketene_CC3(FC)_aug-cc-pVDZ.dat
index a83eb432..62756e40 100644
--- a/static/data/abs/ketene_CC3(FC)_aug-cc-pVDZ.dat
+++ b/static/data/abs/ketene_CC3(FC)_aug-cc-pVDZ.dat
@@ -14,4 +14,4 @@
   1       1      A_1       1       3     A_2          (n \rightarrow \pi^\star)               3.79          _              _            false
   1       1      A_1       1       3     A_1          (\pi \rightarrow \pi^\star)             5.62          _              _            false
   1       1      A_1       1       3     B_1          (n \rightarrow 3s)                      5.63          _              _            false
-  1       1      A_1       1       3     A_2          (\pi \rightarrow 3p)                    7.01          _              _            false
+  1       1      A_1       2       3     A_2          (\pi \rightarrow 3p)                    7.01          _              _            false
diff --git a/static/data/abs/ketene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/ketene_CC3(FC)_aug-cc-pVQZ.dat
index f5c50921..9f0848fd 100644
--- a/static/data/abs/ketene_CC3(FC)_aug-cc-pVQZ.dat
+++ b/static/data/abs/ketene_CC3(FC)_aug-cc-pVQZ.dat
@@ -14,4 +14,4 @@
   1       1      A_1       1       3     A_2          (n \rightarrow \pi^\star)               3.79          _              _            false
   1       1      A_1       1       3     A_1          (\pi \rightarrow \pi^\star)             5.62          _              _            false
   1       1      A_1       1       3     B_1          (n \rightarrow 3s)                      5.81          _              _            false
-  1       1      A_1       1       3     A_2          (\pi \rightarrow 3p)                    7.15          _              _            false
+  1       1      A_1       2       3     A_2          (\pi \rightarrow 3p)                    7.15          _              _            false
diff --git a/static/data/abs/ketene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/ketene_CC3(FC)_aug-cc-pVTZ.dat
index 91c2886c..40d45dfe 100644
--- a/static/data/abs/ketene_CC3(FC)_aug-cc-pVTZ.dat
+++ b/static/data/abs/ketene_CC3(FC)_aug-cc-pVTZ.dat
@@ -14,4 +14,4 @@
   1       1      A_1       1       3     A_2          (n \rightarrow \pi^\star)               3.78          _              _            false
   1       1      A_1       1       3     A_1          (\pi \rightarrow \pi^\star)             5.61          _              _            false
   1       1      A_1       1       3     B_1          (n \rightarrow 3s)                      5.76          _              _            false
-  1       1      A_1       1       3     A_2          (\pi \rightarrow 3p)                    7.12          _              _            false
+  1       1      A_1       2       3     A_2          (\pi \rightarrow 3p)                    7.12          _              _            false
diff --git a/static/data/abs/ketene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/ketene_CC3(Full)_aug-cc-pVQZ.dat
index 9b1a1279..05d10094 100644
--- a/static/data/abs/ketene_CC3(Full)_aug-cc-pVQZ.dat
+++ b/static/data/abs/ketene_CC3(Full)_aug-cc-pVQZ.dat
@@ -14,4 +14,4 @@
   1       1      A_1       1       3     A_2          (n \rightarrow \pi^\star)               3.78          _              _            false
   1       1      A_1       1       3     A_1          (\pi \rightarrow \pi^\star)             5.60          _              _            false
   1       1      A_1       1       3     B_1          (n \rightarrow 3s)                      5.82          _              _            false
-  1       1      A_1       1       3     A_2          (\pi \rightarrow 3p)                    7.16          _              _            false
+  1       1      A_1       2       3     A_2          (\pi \rightarrow 3p)                    7.16          _              _            false
diff --git a/static/data/abs/ketene_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/ketene_CC3(Full)_d-aug-cc-pVQZ.dat
index 8fedb34f..2f25c591 100644
--- a/static/data/abs/ketene_CC3(Full)_d-aug-cc-pVQZ.dat
+++ b/static/data/abs/ketene_CC3(Full)_d-aug-cc-pVQZ.dat
@@ -14,4 +14,4 @@
   1       1      A_1       1       3     A_2          (n \rightarrow \pi^\star)               3.78          _              _            false
   1       1      A_1       1       3     A_1          (\pi \rightarrow \pi^\star)             5.60          _              _            false
   1       1      A_1       1       3     B_1          (n \rightarrow 3s)                      5.82          _              _            false
-  1       1      A_1       1       3     A_2          (\pi \rightarrow 3p)                    7.14          _              _            false
+  1       1      A_1       2       3     A_2          (\pi \rightarrow 3p)                    7.14          _              _            false
diff --git a/static/data/abs/ketene_CC3_6-31+G(d).dat b/static/data/abs/ketene_CC3_6-31+G(d).dat
new file mode 100644
index 00000000..2b2e2a00
--- /dev/null
+++ b/static/data/abs/ketene_CC3_6-31+G(d).dat
@@ -0,0 +1,17 @@
+# Molecule : Ketene
+# Comment  : 
+# code     : 
+# method   : CC3,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     A_2          (\mathrm{V};\pi \rightarrow \pi^\star)  3.86          _              _            false
+  1       1      A_1       1       1     B_1          (\mathrm{R};n \rightarrow 3s)           5.91          _              _            false
+  1       1      A_1       2       1     A_2          (\mathrm{R};\pi \rightarrow 3p)         7.34          _              _            false
+  1       1      A_1       1       3     A_2          (\mathrm{V};n \rightarrow \pi^\star)    3.78          _              _            false
+  1       1      A_1       1       3     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  5.63          _              _            false
+  1       1      A_1       1       3     B_1          (\mathrm{R};n \rightarrow 3s)           5.68          _              _            false
+  1       1      A_1       2       3     A_2          (\mathrm{R};\pi \rightarrow 3p)         7.27          _              _            false
diff --git a/static/data/abs/ketene_CC3_aug-cc-pVDZ.dat b/static/data/abs/ketene_CC3_aug-cc-pVDZ.dat
index face2969..d7d2777d 100644
--- a/static/data/abs/ketene_CC3_aug-cc-pVDZ.dat
+++ b/static/data/abs/ketene_CC3_aug-cc-pVDZ.dat
@@ -14,4 +14,4 @@
   1       1      A_1       1       3     A_2          (n \rightarrow \pi^\star)               3.79          _              _            false
   1       1      A_1       1       3     A_1          (\pi \rightarrow \pi^\star)             5.62          _              _            false
   1       1      A_1       1       3     B_1          (n \rightarrow 3s)                      5.63          _              _            false
-  1       1      A_1       1       3     A_2          (\pi \rightarrow 3p)                    7.01          _              _            false
+  1       1      A_1       2       3     A_2          (\pi \rightarrow 3p)                    7.01          _              _            false
diff --git a/static/data/abs/ketene_CC3_aug-cc-pVTZ.dat b/static/data/abs/ketene_CC3_aug-cc-pVTZ.dat
index bbb86cee..9b94f32f 100644
--- a/static/data/abs/ketene_CC3_aug-cc-pVTZ.dat
+++ b/static/data/abs/ketene_CC3_aug-cc-pVTZ.dat
@@ -8,10 +8,10 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A_2          (\pi \rightarrow \pi^\star)             3.88          _              _            false
-  1       1      A_1       1       1     B_1          (n \rightarrow 3s)                      5.96          _              _            false
-  1       1      A_1       2       1     A_2          (\pi \rightarrow 3p)                    7.16          _              _            false
-  1       1      A_1       1       3     A_2          (n \rightarrow \pi^\star)               3.78          _              _            false
-  1       1      A_1       1       3     A_1          (\pi \rightarrow \pi^\star)             5.61          _              _            false
-  1       1      A_1       1       3     B_1          (n \rightarrow 3s)                      5.76          _              _            false
-  1       1      A_1       1       3     A_2          (\pi \rightarrow 3p)                    7.12          _              _            false
+  1       1      A_1       1       1     A_2          (\mathrm{V};\pi \rightarrow \pi^\star)  3.88          _              _            false
+  1       1      A_1       1       1     B_1          (\mathrm{R};n \rightarrow 3s)           5.96          _              _            false
+  1       1      A_1       2       1     A_2          (\mathrm{R};\pi \rightarrow 3p)         7.16          _              _            false
+  1       1      A_1       1       3     A_2          (\mathrm{V};n \rightarrow \pi^\star)    3.78          _              _            false
+  1       1      A_1       1       3     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  5.61          _              _            false
+  1       1      A_1       1       3     B_1          (\mathrm{R};n \rightarrow 3s)           5.76          _              _            false
+  1       1      A_1       2       3     A_2          (\mathrm{R};\pi \rightarrow 3p)         7.12          _              _            false
diff --git a/static/data/abs/ketene_CCSDT_6-31+G(d).dat b/static/data/abs/ketene_CCSDT_6-31+G(d).dat
new file mode 100644
index 00000000..e9937223
--- /dev/null
+++ b/static/data/abs/ketene_CCSDT_6-31+G(d).dat
@@ -0,0 +1,17 @@
+# Molecule : Ketene
+# Comment  : 
+# code     : 
+# method   : CCSDT,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     A_2          (\mathrm{V};\pi \rightarrow \pi^\star)  3.85          _              _            false
+  1       1      A_1       1       1     B_1          (\mathrm{R};n \rightarrow 3s)           5.94          _              _            false
+  1       1      A_1       2       1     A_2          (\mathrm{R};\pi \rightarrow 3p)         7.38          _              _            false
+  1       1      A_1       1       3     A_2          (\mathrm{V};n \rightarrow \pi^\star)    3.78          _              _            false
+  1       1      A_1       1       3     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  5.62          _              _            false
+  1       1      A_1       1       3     B_1          (\mathrm{R};n \rightarrow 3s)           5.70          _              _            false
+  1       1      A_1       2       3     A_2          (\mathrm{R};\pi \rightarrow 3p)         7.31          _              _            false
diff --git a/static/data/abs/ketene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/ketene_CCSDT_aug-cc-pVDZ.dat
index d83d594e..1ebdf21f 100644
--- a/static/data/abs/ketene_CCSDT_aug-cc-pVDZ.dat
+++ b/static/data/abs/ketene_CCSDT_aug-cc-pVDZ.dat
@@ -14,4 +14,4 @@
   1       1      A_1       1       3     A_2          (n \rightarrow \pi^\star)               3.78          _              _            false
   1       1      A_1       1       3     A_1          (\pi \rightarrow \pi^\star)             5.61          _              _            false
   1       1      A_1       1       3     B_1          (n \rightarrow 3s)                      5.66          _              _            false
-  1       1      A_1       1       3     A_2          (\pi \rightarrow 3p)                    7.05          _              _            false
+  1       1      A_1       2       3     A_2          (\pi \rightarrow 3p)                    7.05          _              _            false
diff --git a/static/data/abs/ketene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/ketene_CCSDT_aug-cc-pVTZ.dat
index cdab7355..7534eef6 100644
--- a/static/data/abs/ketene_CCSDT_aug-cc-pVTZ.dat
+++ b/static/data/abs/ketene_CCSDT_aug-cc-pVTZ.dat
@@ -8,10 +8,10 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A_2          (\pi \rightarrow \pi^\star)             3.87          _              _            false
-  1       1      A_1       1       1     B_1          (n \rightarrow 3s)                      5.99          _              _            false
-  1       1      A_1       2       1     A_2          (\pi \rightarrow 3p)                    7.20          _              _            false
-  1       1      A_1       1       3     A_2          (n \rightarrow \pi^\star)               3.78          _              _            false
-  1       1      A_1       1       3     A_1          (\pi \rightarrow \pi^\star)             5.60          _              _            false
-  1       1      A_1       1       3     B_1          (n \rightarrow 3s)                      5.80          _              _            false
-  1       1      A_1       1       3     A_2          (\pi \rightarrow 3p)                    7.17          _              _            false
+  1       1      A_1       1       1     A_2          (\mathrm{V};\pi \rightarrow \pi^\star)  3.87          _              _            false
+  1       1      A_1       1       1     B_1          (\mathrm{R};n \rightarrow 3s)           5.99          _              _            false
+  1       1      A_1       2       1     A_2          (\mathrm{R};\pi \rightarrow 3p)         7.20          _              _            false
+  1       1      A_1       1       3     A_2          (\mathrm{V};n \rightarrow \pi^\star)    3.78          _              _            false
+  1       1      A_1       1       3     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  5.60          _              _            false
+  1       1      A_1       1       3     B_1          (\mathrm{R};n \rightarrow 3s)           5.80          _              _            false
+  1       1      A_1       2       3     A_2          (\mathrm{R};\pi \rightarrow 3p)         7.17          _              _            false
diff --git a/static/data/abs/ketene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/ketene_CCSD_aug-cc-pVTZ.dat
index 32a758c4..a7b75fa5 100644
--- a/static/data/abs/ketene_CCSD_aug-cc-pVTZ.dat
+++ b/static/data/abs/ketene_CCSD_aug-cc-pVTZ.dat
@@ -14,4 +14,4 @@
   1       1      A_1       1       3     A_2          (\mathrm{V};n \rightarrow \pi^\star)    3.83          _              _            false
   1       1      A_1       1       3     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  5.55          _              _            false
   1       1      A_1       1       3     B_1          (\mathrm{R};n \rightarrow 3s)           5.89          _              _            false
-  1       1      A_1       1       3     A_2          (\mathrm{R};\pi \rightarrow 3p)         7.25          _              _            false
+  1       1      A_1       2       3     A_2          (\mathrm{R};\pi \rightarrow 3p)         7.25          _              _            false
diff --git a/static/data/abs/ketene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/ketene_CIS(D)_aug-cc-pVTZ.dat
index 4346048f..0144ab54 100644
--- a/static/data/abs/ketene_CIS(D)_aug-cc-pVTZ.dat
+++ b/static/data/abs/ketene_CIS(D)_aug-cc-pVTZ.dat
@@ -14,4 +14,4 @@
   1       1      A_1       1       3     A_2          (\mathrm{V};n \rightarrow \pi^\star)    4.00          _              _            false
   1       1      A_1       1       3     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  5.79          _              _            false
   1       1      A_1       1       3     B_1          (\mathrm{R};n \rightarrow 3s)           5.94          _              _            false
-  1       1      A_1       1       3     A_2          (\mathrm{R};\pi \rightarrow 3p)         7.24          _              _            false
+  1       1      A_1       2       3     A_2          (\mathrm{R};\pi \rightarrow 3p)         7.24          _              _            false
diff --git a/static/data/abs/ketene_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/ketene_CIS(D∞)_aug-cc-pVTZ.dat
index 9cc73dd6..4e429b4f 100644
--- a/static/data/abs/ketene_CIS(D∞)_aug-cc-pVTZ.dat
+++ b/static/data/abs/ketene_CIS(D∞)_aug-cc-pVTZ.dat
@@ -14,4 +14,4 @@
   1       1      A_1       1       3     A_2          (\mathrm{V};n \rightarrow \pi^\star)    3.92          _              _            false
   1       1      A_1       1       3     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  5.67          _              _            false
   1       1      A_1       1       3     B_1          (\mathrm{R};n \rightarrow 3s)           5.85          _              _            false
-  1       1      A_1       1       3     A_2          (\mathrm{R};\pi \rightarrow 3p)         7.15          _              _            false
+  1       1      A_1       2       3     A_2          (\mathrm{R};\pi \rightarrow 3p)         7.15          _              _            false
diff --git a/static/data/abs/ketene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/ketene_STEOM-CCSD_aug-cc-pVTZ.dat
index eca420e6..94d3fc0a 100644
--- a/static/data/abs/ketene_STEOM-CCSD_aug-cc-pVTZ.dat
+++ b/static/data/abs/ketene_STEOM-CCSD_aug-cc-pVTZ.dat
@@ -14,4 +14,4 @@
   1       1      A_1       1       3     A_2          (\mathrm{V};n \rightarrow \pi^\star)    3.82          _              _            false
   1       1      A_1       1       3     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  5.53          _              _            false
   1       1      A_1       1       3     B_1          (\mathrm{R};n \rightarrow 3s)           5.91          _              _            false
-  1       1      A_1       1       3     A_2          (\mathrm{R};\pi \rightarrow 3p)         7.32          _              _            false
+  1       1      A_1       2       3     A_2          (\mathrm{R};\pi \rightarrow 3p)         7.32          _              _            false
diff --git a/static/data/abs/ketene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/ketene_TBE(FC)_aug-cc-pVTZ.dat
index f56e2439..d418f404 100644
--- a/static/data/abs/ketene_TBE(FC)_aug-cc-pVTZ.dat
+++ b/static/data/abs/ketene_TBE(FC)_aug-cc-pVTZ.dat
@@ -14,4 +14,4 @@
   1       1      A_1       1       3     A_2          (\mathrm{V};n \rightarrow \pi^\star)    3.77          91.0           _            false
   1       1      A_1       1       3     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  5.61          98.6           _            false
   1       1      A_1       1       3     B_1          (\mathrm{R};n \rightarrow 3s)           5.79          98.1           _            false
-  1       1      A_1       1       3     A_2          (\mathrm{R};\pi \rightarrow 3p)         7.12          94.4           _            false
+  1       1      A_1       2       3     A_2          (\mathrm{R};\pi \rightarrow 3p)         7.12          94.4           _            false
diff --git a/static/data/abs/ketene_TBE_CBS.dat b/static/data/abs/ketene_TBE_CBS.dat
index c5d16622..64ca4fbd 100644
--- a/static/data/abs/ketene_TBE_CBS.dat
+++ b/static/data/abs/ketene_TBE_CBS.dat
@@ -14,4 +14,4 @@
   1       1      A_1       1       3     A_2          (\mathrm{V};n \rightarrow \pi^\star)    3.77          91.0           _            false
   1       1      A_1       1       3     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  5.60          98.6           _            false
   1       1      A_1       1       3     B_1          (\mathrm{R};n \rightarrow 3s)           5.85          98.1           _            false
-  1       1      A_1       1       3     A_2          (\mathrm{R};\pi \rightarrow 3p)         7.14          94.4           _            false
+  1       1      A_1       2       3     A_2          (\mathrm{R};\pi \rightarrow 3p)         7.14          94.4           _            false
diff --git a/static/data/abs/ketene_exFCI_aug-cc-pVDZ.dat b/static/data/abs/ketene_exFCI_aug-cc-pVDZ.dat
index 7748a024..f6112bad 100644
--- a/static/data/abs/ketene_exFCI_aug-cc-pVDZ.dat
+++ b/static/data/abs/ketene_exFCI_aug-cc-pVDZ.dat
@@ -14,4 +14,4 @@
   1       1      A_1       1       3     A_2          (n \rightarrow \pi^\star)               3.79          _              _            false
   1       1      A_1       1       3     A_1          (\pi \rightarrow \pi^\star)             5.64          _              _            false
   1       1      A_1       1       3     B_1          (n \rightarrow 3s)                      5.68          _              _            false
-  1       1      A_1       1       3     A_2          (\pi \rightarrow 3p)                    7.07          _              _            false
+  1       1      A_1       2       3     A_2          (\pi \rightarrow 3p)                    7.07          _              _            false
diff --git a/static/data/abs/ketene_exFCI_aug-cc-pVTZ.dat b/static/data/abs/ketene_exFCI_aug-cc-pVTZ.dat
index e0a383e1..1bf3575c 100644
--- a/static/data/abs/ketene_exFCI_aug-cc-pVTZ.dat
+++ b/static/data/abs/ketene_exFCI_aug-cc-pVTZ.dat
@@ -14,4 +14,4 @@
   1       1      A_1       1       3     A_2          (n \rightarrow \pi^\star)               3.77          _              _            false
   1       1      A_1       1       3     A_1          (\pi \rightarrow \pi^\star)             5.61          _              _            false
   1       1      A_1       1       3     B_1          (n \rightarrow 3s)                      5.79          _              _            false
-  1       1      A_1       1       3     A_2          (\pi \rightarrow 3p)                    7.12          _              _            false
+  1       1      A_1       2       3     A_2          (\pi \rightarrow 3p)                    7.12          _              _            false
diff --git a/static/data/abs/ketene_exp.dat b/static/data/abs/ketene_exp.dat
index 93508777..07163ede 100644
--- a/static/data/abs/ketene_exp.dat
+++ b/static/data/abs/ketene_exp.dat
@@ -11,5 +11,5 @@
   1       1      A_1       1       1     A_2          (\pi \rightarrow \pi^\star)             3.7           _              _            false
   1       1      A_1       1       1     B_1          (n \rightarrow 3s)                      5.86          _              _            false
   1       1      A_1       1       3     A_2          (n \rightarrow \pi^\star)               3.8           _              _            false
-  1       1      A_1       1       3     A_1          (\pi \rightarrow \pi^\star)             5.0           _              _            false
+  1       1      A_1       1       3     A_1          (\pi \rightarrow \pi^\star)             5             _              _            false
   1       1      A_1       1       3     B_1          (n \rightarrow 3s)                      5.8           _              _            false
diff --git a/static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ.dat
index 77c13703..6076e1fe 100644
--- a/static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ.dat
+++ b/static/data/abs/methanimine_ADC(2)_aug-cc-pVTZ.dat
@@ -8,5 +8,5 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V}; n \rightarrow \pi^\star)   5.29          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (\mathrm{V}; n \rightarrow \pi^\star)   4.61          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   5.29          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.61          _              _            false
diff --git a/static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ.dat
index 44cfb123..81ee62ce 100644
--- a/static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ.dat
+++ b/static/data/abs/methanimine_ADC(3)_aug-cc-pVTZ.dat
@@ -8,5 +8,5 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V}; n \rightarrow \pi^\star)   5.05          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (\mathrm{V}; n \rightarrow \pi^\star)   4.44          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   5.05          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.44          _              _            false
diff --git a/static/data/abs/methanimine_CC2_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CC2_aug-cc-pVTZ.dat
index 388f5b68..8b81cfcd 100644
--- a/static/data/abs/methanimine_CC2_aug-cc-pVTZ.dat
+++ b/static/data/abs/methanimine_CC2_aug-cc-pVTZ.dat
@@ -8,5 +8,5 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V}; n \rightarrow \pi^\star)   5.32          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (\mathrm{V}; n \rightarrow \pi^\star)   4.65          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   5.32          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.65          _              _            false
diff --git a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat
index 424b4005..6ee047e3 100644
--- a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat
+++ b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat
@@ -8,5 +8,5 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               5.26          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (n \rightarrow \pi^\star)               4.63          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               5.26          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               4.63          _              _            false
diff --git a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat
index 56adc9ef..a0bcfef6 100644
--- a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat
+++ b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat
@@ -8,5 +8,5 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               5.20          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (n \rightarrow \pi^\star)               4.62          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               5.20          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               4.62          _              _            false
diff --git a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat
index c9bbf403..dccf71dc 100644
--- a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat
+++ b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat
@@ -8,5 +8,5 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               5.20          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (n \rightarrow \pi^\star)               4.61          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               5.20          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               4.61          _              _            false
diff --git a/static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat
index 9f9b4111..8ac4714a 100644
--- a/static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat
+++ b/static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat
@@ -8,5 +8,5 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               5.20          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (n \rightarrow \pi^\star)               4.62          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               5.20          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               4.62          _              _            false
diff --git a/static/data/abs/methanimine_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/methanimine_CC3(Full)_aug-cc-pV5Z.dat
index 0d7e33e2..43ef1832 100644
--- a/static/data/abs/methanimine_CC3(Full)_aug-cc-pV5Z.dat
+++ b/static/data/abs/methanimine_CC3(Full)_aug-cc-pV5Z.dat
@@ -8,5 +8,5 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               5.18          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (n \rightarrow \pi^\star)               4.60          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               5.18          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               4.60          _              _            false
diff --git a/static/data/abs/methanimine_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/methanimine_CC3(Full)_aug-cc-pVQZ.dat
index a98c9e88..6f91d522 100644
--- a/static/data/abs/methanimine_CC3(Full)_aug-cc-pVQZ.dat
+++ b/static/data/abs/methanimine_CC3(Full)_aug-cc-pVQZ.dat
@@ -8,5 +8,5 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               5.18          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (n \rightarrow \pi^\star)               4.60          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               5.18          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               4.60          _              _            false
diff --git a/static/data/abs/methanimine_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/methanimine_CC3(Full)_d-aug-cc-pVQZ.dat
index 3e06d3e5..49c7f61d 100644
--- a/static/data/abs/methanimine_CC3(Full)_d-aug-cc-pVQZ.dat
+++ b/static/data/abs/methanimine_CC3(Full)_d-aug-cc-pVQZ.dat
@@ -8,5 +8,5 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               5.18          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (n \rightarrow \pi^\star)               4.60          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               5.18          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               4.60          _              _            false
diff --git a/static/data/abs/methanimine_CC3_6-31+G(d).dat b/static/data/abs/methanimine_CC3_6-31+G(d).dat
new file mode 100644
index 00000000..0dd40a9f
--- /dev/null
+++ b/static/data/abs/methanimine_CC3_6-31+G(d).dat
@@ -0,0 +1,12 @@
+# Molecule : Methanimine
+# Comment  : 
+# code     : 
+# method   : CC3,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   5.34          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.72          _              _            false
diff --git a/static/data/abs/methanimine_CC3_aug-cc-pVDZ.dat b/static/data/abs/methanimine_CC3_aug-cc-pVDZ.dat
index 4ad06bd5..ddf66b7c 100644
--- a/static/data/abs/methanimine_CC3_aug-cc-pVDZ.dat
+++ b/static/data/abs/methanimine_CC3_aug-cc-pVDZ.dat
@@ -8,5 +8,5 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               5.26          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (n \rightarrow \pi^\star)               4.63          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               5.26          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               4.63          _              _            false
diff --git a/static/data/abs/methanimine_CC3_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CC3_aug-cc-pVTZ.dat
index 6e77bb86..d66fb6ab 100644
--- a/static/data/abs/methanimine_CC3_aug-cc-pVTZ.dat
+++ b/static/data/abs/methanimine_CC3_aug-cc-pVTZ.dat
@@ -8,5 +8,5 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               5.2           _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (n \rightarrow \pi^\star)               4.61          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   5.20          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.61          _              _            false
diff --git a/static/data/abs/methanimine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CCSDR(3)_aug-cc-pVTZ.dat
index dc8a0e48..d6347e41 100644
--- a/static/data/abs/methanimine_CCSDR(3)_aug-cc-pVTZ.dat
+++ b/static/data/abs/methanimine_CCSDR(3)_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V}; n \rightarrow \pi^\star)   5.20          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   5.20          _              _            false
diff --git a/static/data/abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat
index 80eddc7b..6d24a895 100644
--- a/static/data/abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat
+++ b/static/data/abs/methanimine_CCSDT-3_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V}; n \rightarrow \pi^\star)   5.22          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   5.22          _              _            false
diff --git a/static/data/abs/methanimine_CCSDTQ_6-31+G(d).dat b/static/data/abs/methanimine_CCSDTQ_6-31+G(d).dat
new file mode 100644
index 00000000..a025c973
--- /dev/null
+++ b/static/data/abs/methanimine_CCSDTQ_6-31+G(d).dat
@@ -0,0 +1,12 @@
+# Molecule : Methanimine
+# Comment  : 
+# code     : 
+# method   : CCSDTQ,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   5.33          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.72          _              _            false
diff --git a/static/data/abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat
index 998a90af..43f59ea5 100644
--- a/static/data/abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat
+++ b/static/data/abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat
@@ -8,5 +8,5 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               5.25          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (n \rightarrow \pi^\star)               4.63          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               5.25          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               4.63          _              _            false
diff --git a/static/data/abs/methanimine_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CCSDTQ_aug-cc-pVTZ.dat
index cb8df4d4..34b1bff1 100644
--- a/static/data/abs/methanimine_CCSDTQ_aug-cc-pVTZ.dat
+++ b/static/data/abs/methanimine_CCSDTQ_aug-cc-pVTZ.dat
@@ -8,5 +8,5 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V}; n \rightarrow \pi^\star)   5.20          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (\mathrm{V}; n \rightarrow \pi^\star)   4.61          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   5.20          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.61          _              _            false
diff --git a/static/data/abs/methanimine_CCSDT_6-31+G(d).dat b/static/data/abs/methanimine_CCSDT_6-31+G(d).dat
new file mode 100644
index 00000000..e55beda5
--- /dev/null
+++ b/static/data/abs/methanimine_CCSDT_6-31+G(d).dat
@@ -0,0 +1,12 @@
+# Molecule : Methanimine
+# Comment  : 
+# code     : 
+# method   : CCSDT,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   5.32          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.71          _              _            false
diff --git a/static/data/abs/methanimine_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/methanimine_CCSDT_aug-cc-pVDZ.dat
index ff39e433..8c3d32e3 100644
--- a/static/data/abs/methanimine_CCSDT_aug-cc-pVDZ.dat
+++ b/static/data/abs/methanimine_CCSDT_aug-cc-pVDZ.dat
@@ -8,5 +8,5 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               5.24          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (n \rightarrow \pi^\star)               4.63          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               5.24          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               4.63          _              _            false
diff --git a/static/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat
index c5865f0b..5428efb8 100644
--- a/static/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat
+++ b/static/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat
@@ -8,5 +8,5 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               5.19          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (n \rightarrow \pi^\star)               4.61          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   5.19          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.61          _              _            false
diff --git a/static/data/abs/methanimine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CCSD_aug-cc-pVTZ.dat
index a41d1d61..8213f5c2 100644
--- a/static/data/abs/methanimine_CCSD_aug-cc-pVTZ.dat
+++ b/static/data/abs/methanimine_CCSD_aug-cc-pVTZ.dat
@@ -8,5 +8,5 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V}; n \rightarrow \pi^\star)   5.28          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (\mathrm{V}; n \rightarrow \pi^\star)   4.63          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   5.28          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.63          _              _            false
diff --git a/static/data/abs/methanimine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CIS(D)_aug-cc-pVTZ.dat
index 58b2e3a5..483f55cb 100644
--- a/static/data/abs/methanimine_CIS(D)_aug-cc-pVTZ.dat
+++ b/static/data/abs/methanimine_CIS(D)_aug-cc-pVTZ.dat
@@ -8,5 +8,5 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V}; n \rightarrow \pi^\star)   5.38          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (\mathrm{V}; n \rightarrow \pi^\star)   4.71          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   5.38          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.71          _              _            false
diff --git a/static/data/abs/methanimine_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CIS(D∞)_aug-cc-pVTZ.dat
index 7db103ff..5a7f9f66 100644
--- a/static/data/abs/methanimine_CIS(D∞)_aug-cc-pVTZ.dat
+++ b/static/data/abs/methanimine_CIS(D∞)_aug-cc-pVTZ.dat
@@ -8,5 +8,5 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V}; n \rightarrow \pi^\star)   5.29          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (\mathrm{V}; n \rightarrow \pi^\star)   4.61          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   5.29          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.61          _              _            false
diff --git a/static/data/abs/methanimine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/methanimine_STEOM-CCSD_aug-cc-pVTZ.dat
index 85ccba1d..8916ca7c 100644
--- a/static/data/abs/methanimine_STEOM-CCSD_aug-cc-pVTZ.dat
+++ b/static/data/abs/methanimine_STEOM-CCSD_aug-cc-pVTZ.dat
@@ -8,5 +8,5 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V}; n \rightarrow \pi^\star)   5.20          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (\mathrm{V}; n \rightarrow \pi^\star)   4.62          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   5.20          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.62          _              _            false
diff --git a/static/data/abs/methanimine_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_TBE(FC)_aug-cc-pVTZ.dat
index d8432383..68e01f00 100644
--- a/static/data/abs/methanimine_TBE(FC)_aug-cc-pVTZ.dat
+++ b/static/data/abs/methanimine_TBE(FC)_aug-cc-pVTZ.dat
@@ -8,5 +8,5 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V}; n \rightarrow \pi^\star)   5.23          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (\mathrm{V}; n \rightarrow \pi^\star)   4.65          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   5.23          90.7           0.003        false
+  1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.65          98.1           _            false
diff --git a/static/data/abs/methanimine_TBE_CBS.dat b/static/data/abs/methanimine_TBE_CBS.dat
index f679cffc..f2a155d1 100644
--- a/static/data/abs/methanimine_TBE_CBS.dat
+++ b/static/data/abs/methanimine_TBE_CBS.dat
@@ -8,5 +8,5 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V}; n \rightarrow \pi^\star)   5.21          90.7           0.003        false
-  1       1      A_1       1       3     A^{\prime\prime}          (\mathrm{V}; n \rightarrow \pi^\star)   4.64          98.1           _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   5.21          90.7           0.003        false
+  1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star)   4.64          98.1           _            false
diff --git a/static/data/abs/methanimine_exFCI_aug-cc-pVDZ.dat b/static/data/abs/methanimine_exFCI_aug-cc-pVDZ.dat
index cb096287..bda1c3d7 100644
--- a/static/data/abs/methanimine_exFCI_aug-cc-pVDZ.dat
+++ b/static/data/abs/methanimine_exFCI_aug-cc-pVDZ.dat
@@ -8,5 +8,5 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               5.25          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (n \rightarrow \pi^\star)               4.63          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               5.25          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               4.63          _              _            false
diff --git a/static/data/abs/methanimine_exFCI_aug-cc-pVTZ.dat b/static/data/abs/methanimine_exFCI_aug-cc-pVTZ.dat
index ceff945c..ce425dc1 100644
--- a/static/data/abs/methanimine_exFCI_aug-cc-pVTZ.dat
+++ b/static/data/abs/methanimine_exFCI_aug-cc-pVTZ.dat
@@ -8,5 +8,5 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               5.23          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (n \rightarrow \pi^\star)               4.65          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               5.23          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               4.65          _              _            false
diff --git a/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat
index 1ff163b7..f385e6f6 100644
--- a/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat
+++ b/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat
@@ -8,7 +8,7 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    1.88          _              _            false
-  1       1      A_1       2       1     A^\prime           (\mathrm{R};n \rightarrow 3s/3p)        5.86          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    1.03          _              _            false
-  1       1      A_1       1       3     A^\prime           (\mathrm{V};\pi \rightarrow \pi^\star)  5.75          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    1.88          _              _            false
+  1       1      A_1       2       1     A^\prime     (\mathrm{R};n \rightarrow 3s/3p)        5.86          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    1.03          _              _            false
+  1       1      A_1       1       3     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  5.75          _              _            false
diff --git a/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat
index 00849ab7..6cfd28a4 100644
--- a/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat
+++ b/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat
@@ -8,8 +8,8 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    1.72          _              _            false
-  1       1      A_1       1       1     A^\prime           (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)3.00          _              _            true
-  1       1      A_1       2       1     A^\prime           (\mathrm{R};n \rightarrow 3s/3p)        6.48          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    0.84          _              _            false
-  1       1      A_1       1       3     A^\prime           (\mathrm{V};\pi \rightarrow \pi^\star)  5.04          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    1.72          _              _            false
+  1       1      A_1       1       1     A^\prime     (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star) 3.00          _              _            false
+  1       1      A_1       2       1     A^\prime     (\mathrm{R};n \rightarrow 3s/3p)        6.48          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    0.84          _              _            false
+  1       1      A_1       1       3     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  5.04          _              _            false
diff --git a/static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat
index 93dc86fa..1002154d 100644
--- a/static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat
+++ b/static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat
@@ -8,7 +8,7 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    1.98          _              _            false
-  1       1      A_1       2       1     A^\prime           (\mathrm{R};n \rightarrow 3s/3p)        5.84          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    1.12          _              _            false
-  1       1      A_1       1       3     A^\prime           (\mathrm{V};\pi \rightarrow \pi^\star)  5.74          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    1.98          _              _            false
+  1       1      A_1       2       1     A^\prime     (\mathrm{R};n \rightarrow 3s/3p)        5.84          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    1.12          _              _            false
+  1       1      A_1       1       3     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  5.74          _              _            false
diff --git a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat
index 58053821..676cac04 100644
--- a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat
+++ b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat
@@ -8,8 +8,8 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               2.00          _              _            false
-  1       1      A_1       1       1     A^\prime           (n,n \rightarrow \pi^\star,\pi^\star)   5.75          _              _            true
-  1       1      A_1       2       1     A^\prime           (n \rightarrow 3s/3p)                   6.20          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (n \rightarrow \pi^\star)               1.13          _              _            false
-  1       1      A_1       1       3     A^\prime           (\pi \rightarrow \pi^\star)             5.54          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               2.00          _              _            false
+  1       1      A_1       1       1     A^\prime     (n,n \rightarrow \pi^\star,\pi^\star)   5.75          _              _            false
+  1       1      A_1       2       1     A^\prime     (n \rightarrow 3s/3p)                   6.20          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               1.13          _              _            false
+  1       1      A_1       1       3     A^\prime     (\pi \rightarrow \pi^\star)             5.54          _              _            false
diff --git a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat
index cc125e26..e5013157 100644
--- a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat
+++ b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat
@@ -8,8 +8,8 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               1.96          _              _            false
-  1       1      A_1       1       1     A^\prime           (n,n \rightarrow \pi^\star,\pi^\star)   5.74          _              _            true
-  1       1      A_1       2       1     A^\prime           (n \rightarrow 3s/3p)                   6.35          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (n \rightarrow \pi^\star)               1.15          _              _            false
-  1       1      A_1       1       3     A^\prime           (\pi \rightarrow \pi^\star)             5.52          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               1.96          _              _            false
+  1       1      A_1       1       1     A^\prime     (n,n \rightarrow \pi^\star,\pi^\star)   5.74          _              _            false
+  1       1      A_1       2       1     A^\prime     (n \rightarrow 3s/3p)                   6.35          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               1.15          _              _            false
+  1       1      A_1       1       3     A^\prime     (\pi \rightarrow \pi^\star)             5.52          _              _            false
diff --git a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat
index 69bea080..890c3789 100644
--- a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat
+++ b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat
@@ -8,8 +8,8 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               1.96          _              _            false
-  1       1      A_1       1       1     A^\prime           (n,n \rightarrow \pi^\star,\pi^\star)   5.76          _              _            true
-  1       1      A_1       2       1     A^\prime           (n \rightarrow 3s/3p)                   6.31          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (n \rightarrow \pi^\star)               1.14          _              _            false
-  1       1      A_1       1       3     A^\prime           (\pi \rightarrow \pi^\star)             5.51          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               1.96          _              _            false
+  1       1      A_1       1       1     A^\prime     (n,n \rightarrow \pi^\star,\pi^\star)   5.76          _              _            false
+  1       1      A_1       2       1     A^\prime     (n \rightarrow 3s/3p)                   6.31          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               1.14          _              _            false
+  1       1      A_1       1       3     A^\prime     (\pi \rightarrow \pi^\star)             5.51          _              _            false
diff --git a/static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat
index f534d13e..cfc4a67b 100644
--- a/static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat
+++ b/static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat
@@ -8,8 +8,8 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               1.96          _              _            false
-  1       1      A_1       1       1     A^\prime           (n,n \rightarrow \pi^\star,\pi^\star)   5.73          _              _            true
-  1       1      A_1       2       1     A^\prime           (n \rightarrow 3s/3p)                   6.36          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (n \rightarrow \pi^\star)               1.14          _              _            false
-  1       1      A_1       1       3     A^\prime           (\pi \rightarrow \pi^\star)             5.52          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               1.96          _              _            false
+  1       1      A_1       1       1     A^\prime     (n,n \rightarrow \pi^\star,\pi^\star)   5.73          _              _            false
+  1       1      A_1       2       1     A^\prime     (n \rightarrow 3s/3p)                   6.36          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               1.14          _              _            false
+  1       1      A_1       1       3     A^\prime     (\pi \rightarrow \pi^\star)             5.52          _              _            false
diff --git a/static/data/abs/nitrosomethane_CC3_6-31+G(d).dat b/static/data/abs/nitrosomethane_CC3_6-31+G(d).dat
new file mode 100644
index 00000000..faff35c8
--- /dev/null
+++ b/static/data/abs/nitrosomethane_CC3_6-31+G(d).dat
@@ -0,0 +1,14 @@
+# Molecule : Nitrosomethane
+# Comment  : 
+# code     : 
+# method   : CC3,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    2.02          _              _            false
+  1       1      A_1       1       1     A^\prime     (\mathrm{R};n \rightarrow 3s/3p)        6.49          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    1.14          _              _            false
+  1       1      A_1       1       3     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  5.55          _              _            false
diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat
index 8ea93eee..e8852b53 100644
--- a/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat
+++ b/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat
@@ -8,8 +8,8 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               2.00          _              _            false
-  1       1      A_1       1       1     A^\prime           (n,n \rightarrow \pi^\star,\pi^\star)   5.75          _              _            true
-  1       1      A_1       2       1     A^\prime           (n \rightarrow 3s/3p)                   6.2           _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (n \rightarrow \pi^\star)               1.13          _              _            false
-  1       1      A_1       1       3     A^\prime           (\pi \rightarrow \pi^\star)             5.54          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               2.00          _              _            false
+  1       1      A_1       1       1     A^\prime     (n,n \rightarrow \pi^\star,\pi^\star)   5.75          _              _            false
+  1       1      A_1       2       1     A^\prime     (n \rightarrow 3s/3p)                   6.20          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               1.13          _              _            false
+  1       1      A_1       1       3     A^\prime     (\pi \rightarrow \pi^\star)             5.54          _              _            false
diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat
index 983a4fcc..ce3df8aa 100644
--- a/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat
+++ b/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat
@@ -8,8 +8,8 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               1.96          _              _            false
-  1       1      A_1       1       1     A^\prime           (n,n \rightarrow \pi^\star,\pi^\star)   5.76          _              _            true
-  1       1      A_1       2       1     A^\prime           (n \rightarrow 3s/3p)                   6.31          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (n \rightarrow \pi^\star)               1.14          _              _            false
-  1       1      A_1       1       3     A^\prime           (\pi \rightarrow \pi^\star)             5.51          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               1.96          _              _            false
+  1       1      A_1       1       1     A^\prime     (n,n \rightarrow \pi^\star,\pi^\star)   5.76          _              _            false
+  1       1      A_1       2       1     A^\prime     (n \rightarrow 3s/3p)                   6.31          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               1.14          _              _            false
+  1       1      A_1       1       3     A^\prime     (\pi \rightarrow \pi^\star)             5.51          _              _            false
diff --git a/static/data/abs/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat
index 88cd0b7f..91d422c4 100644
--- a/static/data/abs/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat
+++ b/static/data/abs/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat
@@ -8,5 +8,5 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    1.96          _              _            false
-  1       1      A_1       2       1     A^\prime           (\mathrm{R};n \rightarrow 3s/3p)        6.33          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    1.96          _              _            false
+  1       1      A_1       2       1     A^\prime     (\mathrm{R};n \rightarrow 3s/3p)        6.33          _              _            false
diff --git a/static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat
index 9cc6818b..9789bae7 100644
--- a/static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat
+++ b/static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat
@@ -8,6 +8,6 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    1.96          _              _            false
-  1       1      A_1       1       1     A^\prime           (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)6.02          _              _            true
-  1       1      A_1       2       1     A^\prime           (\mathrm{R};n \rightarrow 3s/3p)        6.38          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    1.96          _              _            false
+  1       1      A_1       1       1     A^\prime     (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star) 6.02          _              _            false
+  1       1      A_1       2       1     A^\prime     (\mathrm{R};n \rightarrow 3s/3p)        6.38          _              _            false
diff --git a/static/data/abs/nitrosomethane_CCSDT_6-31+G(d).dat b/static/data/abs/nitrosomethane_CCSDT_6-31+G(d).dat
new file mode 100644
index 00000000..519fe125
--- /dev/null
+++ b/static/data/abs/nitrosomethane_CCSDT_6-31+G(d).dat
@@ -0,0 +1,14 @@
+# Molecule : Nitrosomethane
+# Comment  : 
+# code     : 
+# method   : CCSDT,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    2.00          _              _            false
+  1       1      A_1       1       1     A^\prime     (\mathrm{R};n \rightarrow 3s/3p)        6.48          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    1.13          _              _            false
+  1       1      A_1       1       3     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  5.55          _              _            false
diff --git a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat
index 677700ea..c60b6f75 100644
--- a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat
+++ b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat
@@ -8,8 +8,8 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               1.98          _              _            false
-  1       1      A_1       1       1     A^\prime           (n,n \rightarrow \pi^\star,\pi^\star)   5.26          _              _            true
-  1       1      A_1       2       1     A^\prime           (n \rightarrow 3s/3p)                   6.19          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (n \rightarrow \pi^\star)               1.12          _              _            false
-  1       1      A_1       1       3     A^\prime           (\pi \rightarrow \pi^\star)             5.54          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               1.98          _              _            false
+  1       1      A_1       1       1     A^\prime     (n,n \rightarrow \pi^\star,\pi^\star)   5.26          _              _            false
+  1       1      A_1       2       1     A^\prime     (n \rightarrow 3s/3p)                   6.19          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               1.12          _              _            false
+  1       1      A_1       1       3     A^\prime     (\pi \rightarrow \pi^\star)             5.54          _              _            false
diff --git a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat
index 44f76b4e..baa56ec5 100644
--- a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat
+++ b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat
@@ -8,7 +8,7 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               1.95          _              _            false
-  1       1      A_1       1       1     A^\prime           (n,n \rightarrow \pi^\star,\pi^\star)   5.29          _              _            true
-  1       1      A_1       2       1     A^\prime           (n \rightarrow 3s/3p)                   6.30          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (n \rightarrow \pi^\star)               1.13          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               1.95          _              _            false
+  1       1      A_1       1       1     A^\prime     (n,n \rightarrow \pi^\star,\pi^\star)   5.29          _              _            false
+  1       1      A_1       2       1     A^\prime     (n \rightarrow 3s/3p)                   6.30          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               1.13          _              _            false
diff --git a/static/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat
index d9a8470f..71d0f00c 100644
--- a/static/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat
+++ b/static/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat
@@ -8,7 +8,7 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    1.98          _              _            false
-  1       1      A_1       2       1     A^\prime           (\mathrm{R};n \rightarrow 3s/3p)        6.43          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    1.11          _              _            false
-  1       1      A_1       1       3     A^\prime           (\mathrm{V};\pi \rightarrow \pi^\star)  5.43          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    1.98          _              _            false
+  1       1      A_1       2       1     A^\prime     (\mathrm{R};n \rightarrow 3s/3p)        6.43          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    1.11          _              _            false
+  1       1      A_1       1       3     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  5.43          _              _            false
diff --git a/static/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat
index a7ea1961..b2c464cd 100644
--- a/static/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat
+++ b/static/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat
@@ -8,7 +8,7 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    2.03          _              _            false
-  1       1      A_1       2       1     A^\prime           (\mathrm{R};n \rightarrow 3s/3p)        5.89          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    1.18          _              _            false
-  1       1      A_1       1       3     A^\prime           (\mathrm{V};\pi \rightarrow \pi^\star)  5.89          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    2.03          _              _            false
+  1       1      A_1       2       1     A^\prime     (\mathrm{R};n \rightarrow 3s/3p)        5.89          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    1.18          _              _            false
+  1       1      A_1       1       3     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  5.89          _              _            false
diff --git a/static/data/abs/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat
index 0a755aad..e0d09054 100644
--- a/static/data/abs/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat
+++ b/static/data/abs/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat
@@ -8,7 +8,7 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    1.88          _              _            false
-  1       1      A_1       2       1     A^\prime           (\mathrm{R};n \rightarrow 3s/3p)        5.86          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    1.03          _              _            false
-  1       1      A_1       1       3     A^\prime           (\mathrm{V};\pi \rightarrow \pi^\star)  5.75          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    1.88          _              _            false
+  1       1      A_1       2       1     A^\prime     (\mathrm{R};n \rightarrow 3s/3p)        5.86          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    1.03          _              _            false
+  1       1      A_1       1       3     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  5.75          _              _            false
diff --git a/static/data/abs/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat
index ee066f4b..737a901c 100644
--- a/static/data/abs/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat
+++ b/static/data/abs/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat
@@ -8,7 +8,7 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    1.80          _              _            false
-  1       1      A_1       2       1     A^\prime           (\mathrm{R};n \rightarrow 3s/3p)        6.51          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    0.99          _              _            false
-  1       1      A_1       1       3     A^\prime           (\mathrm{V};\pi \rightarrow \pi^\star)  5.04          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    1.80          _              _            false
+  1       1      A_1       2       1     A^\prime     (\mathrm{R};n \rightarrow 3s/3p)        6.51          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    0.99          _              _            false
+  1       1      A_1       1       3     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  5.04          _              _            false
diff --git a/static/data/abs/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat
index 49aa8dfc..e69fea05 100644
--- a/static/data/abs/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat
+++ b/static/data/abs/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat
@@ -8,8 +8,8 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    1.96          _              _            false
-  1       1      A_1       1       1     A^\prime           (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)4.72          _              _            true
-  1       1      A_1       2       1     A^\prime           (\mathrm{R};n \rightarrow 3s/3p)        6.40          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    1.16          _              _            false
-  1       1      A_1       1       3     A^\prime           (\mathrm{V};\pi \rightarrow \pi^\star)  5.60          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    1.96          93.0           0.000        false
+  1       1      A_1       1       1     A^\prime     (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star) 4.72          2.5            0.000        true
+  1       1      A_1       2       1     A^\prime     (\mathrm{R};n \rightarrow 3s/3p)        6.40          90.8           0.006        false
+  1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    1.16          98.4           _            false
+  1       1      A_1       1       3     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  5.60          98.9           _            false
diff --git a/static/data/abs/nitrosomethane_TBE_CBS.dat b/static/data/abs/nitrosomethane_TBE_CBS.dat
index 6f1b9232..5cfcb18a 100644
--- a/static/data/abs/nitrosomethane_TBE_CBS.dat
+++ b/static/data/abs/nitrosomethane_TBE_CBS.dat
@@ -8,8 +8,8 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    1.95          93.0           0.0          false
-  1       1      A_1       1       1     A^\prime           (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)4.69          2.5            0.0          true
-  1       1      A_1       2       1     A^\prime           (\mathrm{R};n \rightarrow 3s/3p)        6.42          90.8           0.006        false
-  1       1      A_1       1       3     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    1.16          98.4           _            false
-  1       1      A_1       1       3     A^\prime           (\mathrm{V};\pi \rightarrow \pi^\star)  5.61          98.9           _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    1.95          93.0           0.000        false
+  1       1      A_1       1       1     A^\prime     (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star) 4.69          2.5            0.000        true
+  1       1      A_1       2       1     A^\prime     (\mathrm{R};n \rightarrow 3s/3p)        6.42          90.8           0.006        false
+  1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    1.16          98.4           _            false
+  1       1      A_1       1       3     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  5.61          98.9           _            false
diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat
index 0da30248..bbd86751 100644
--- a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat
+++ b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat
@@ -8,8 +8,8 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               1.99          _              _            false
-  1       1      A_1       1       1     A^\prime           (n,n \rightarrow \pi^\star,\pi^\star)   4.81          _              _            true
-  1       1      A_1       2       1     A^\prime           (n \rightarrow 3s/3p)                   6.29          _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (n \rightarrow \pi^\star)               1.15          _              _            false
-  1       1      A_1       1       3     A^\prime           (\pi \rightarrow \pi^\star)             5.56          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               1.99          _              _            false
+  1       1      A_1       1       1     A^\prime     (n,n \rightarrow \pi^\star,\pi^\star)   4.81          _              _            false
+  1       1      A_1       2       1     A^\prime     (n \rightarrow 3s/3p)                   6.29          _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               1.15          _              _            false
+  1       1      A_1       1       3     A^\prime     (\pi \rightarrow \pi^\star)             5.56          _              _            false
diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat
index b6d82ccf..41624c82 100644
--- a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat
+++ b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat
@@ -8,8 +8,8 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               2.0           _              _            false
-  1       1      A_1       1       1     A^\prime           (n,n \rightarrow \pi^\star,\pi^\star)   4.72          _              _            true
-  1       1      A_1       2       1     A^\prime           (n \rightarrow 3s/3p)                   6.4           _              _            false
-  1       1      A_1       1       3     A^{\prime\prime}          (n \rightarrow \pi^\star)               1.16          _              _            false
-  1       1      A_1       1       3     A^\prime           (\pi \rightarrow \pi^\star)             5.6           _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               2.0           _              _            false
+  1       1      A_1       1       1     A^\prime     (n,n \rightarrow \pi^\star,\pi^\star)   4.72          _              _            false
+  1       1      A_1       2       1     A^\prime     (n \rightarrow 3s/3p)                   6.4           _              _            false
+  1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               1.16          _              _            false
+  1       1      A_1       1       3     A^\prime     (\pi \rightarrow \pi^\star)             5.60          _              _            false
diff --git a/static/data/abs/nitrosomethane_exp.dat b/static/data/abs/nitrosomethane_exp.dat
index 5c45b335..0412e959 100644
--- a/static/data/abs/nitrosomethane_exp.dat
+++ b/static/data/abs/nitrosomethane_exp.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               1.83          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               1.83          _              _            false
diff --git a/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVDZ.dat
new file mode 100644
index 00000000..487f44ee
--- /dev/null
+++ b/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVDZ.dat
@@ -0,0 +1,12 @@
+# Molecule : Streptocyanine-C1
+# Comment  : 
+# code     : 
+# method   : CC3(FC),aug-cc-pVDZ
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     B_2          (\pi \rightarrow \pi^\star)             7.14          _              _            false
+  1       1      A_1       1       3     B_2          (\pi \rightarrow \pi^\star)             5.48          _              _            false
diff --git a/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVQZ.dat
new file mode 100644
index 00000000..fc78b32e
--- /dev/null
+++ b/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVQZ.dat
@@ -0,0 +1,12 @@
+# Molecule : Streptocyanine-C1
+# Comment  : 
+# code     : 
+# method   : CC3(FC),aug-cc-pVQZ
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     B_2          (\pi \rightarrow \pi^\star)             7.13          _              _            false
+  1       1      A_1       1       3     B_2          (\pi \rightarrow \pi^\star)             5.49          _              _            false
diff --git a/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVTZ.dat
new file mode 100644
index 00000000..bb03aab4
--- /dev/null
+++ b/static/data/abs/streptocyanine-c1_CC3(FC)_aug-cc-pVTZ.dat
@@ -0,0 +1,12 @@
+# Molecule : Streptocyanine-C1
+# Comment  : 
+# code     : 
+# method   : CC3(FC),aug-cc-pVTZ
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     B_2          (\pi \rightarrow \pi^\star)             7.13          _              _            false
+  1       1      A_1       1       3     B_2          (\pi \rightarrow \pi^\star)             5.48          _              _            false
diff --git a/static/data/abs/streptocyanine-c1_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/streptocyanine-c1_CC3(Full)_aug-cc-pVQZ.dat
new file mode 100644
index 00000000..70996a50
--- /dev/null
+++ b/static/data/abs/streptocyanine-c1_CC3(Full)_aug-cc-pVQZ.dat
@@ -0,0 +1,12 @@
+# Molecule : Streptocyanine-C1
+# Comment  : 
+# code     : 
+# method   : CC3(Full),aug-cc-pVQZ
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     B_2          (\pi \rightarrow \pi^\star)             7.12          _              _            false
+  1       1      A_1       1       3     B_2          (\pi \rightarrow \pi^\star)             5.48          _              _            false
diff --git a/static/data/abs/streptocyanine-c1_CC3_6-31+G(d).dat b/static/data/abs/streptocyanine-c1_CC3_6-31+G(d).dat
new file mode 100644
index 00000000..9e87a3ba
--- /dev/null
+++ b/static/data/abs/streptocyanine-c1_CC3_6-31+G(d).dat
@@ -0,0 +1,12 @@
+# Molecule : Streptocyanine-C1
+# Comment  : 
+# code     : 
+# method   : CC3,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     B_2          (\mathrm{V};\pi \rightarrow \pi^\star)  7.28          _              _            false
+  1       1      A_1       1       3     B_2          (\mathrm{V};\pi \rightarrow \pi^\star)  5.53          _              _            false
diff --git a/static/data/abs/streptocyanine-c1_CCSDT_6-31+G(d).dat b/static/data/abs/streptocyanine-c1_CCSDT_6-31+G(d).dat
new file mode 100644
index 00000000..434e0670
--- /dev/null
+++ b/static/data/abs/streptocyanine-c1_CCSDT_6-31+G(d).dat
@@ -0,0 +1,12 @@
+# Molecule : Streptocyanine-C1
+# Comment  : 
+# code     : 
+# method   : CCSDT,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     B_2          (\mathrm{V};\pi \rightarrow \pi^\star)  7.25          _              _            false
+  1       1      A_1       1       3     B_2          (\mathrm{V};\pi \rightarrow \pi^\star)  5.52          _              _            false
diff --git a/static/data/abs/thioformaldehyde_CC3_6-31+G(d).dat b/static/data/abs/thioformaldehyde_CC3_6-31+G(d).dat
new file mode 100644
index 00000000..0e7bb087
--- /dev/null
+++ b/static/data/abs/thioformaldehyde_CC3_6-31+G(d).dat
@@ -0,0 +1,16 @@
+# Molecule : Thioformaldehyde
+# Comment  : 
+# code     : 
+# method   : CC3,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     A_2          (\mathrm{V};n \rightarrow \pi^\star)    2.26          _              _            false
+  1       1      A_1       1       1     B_2          (\mathrm{R};n \rightarrow 4s)           5.88          _              _            false
+  1       1      A_1       2       1     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  6.82          _              _            false
+  1       1      A_1       1       3     A_2          (\mathrm{V};n \rightarrow \pi^\star)    1.98          _              _            false
+  1       1      A_1       1       3     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  3.38          _              _            false
+  1       1      A_1       1       3     B_2          (\mathrm{R};n \rightarrow 4s)           5.67          _              _            false
diff --git a/static/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ.dat
index 496777c4..1eb3c580 100644
--- a/static/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ.dat
+++ b/static/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ.dat
@@ -8,9 +8,9 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A_2          (n \rightarrow \pi^\star)               2.23          _              _            false
-  1       1      A_1       1       1     B_2          (n \rightarrow 4s)                      5.91          _              _            false
-  1       1      A_1       2       1     A_1          (\pi \rightarrow \pi^\star)             6.48          _              _            false
-  1       1      A_1       1       3     A_2          (n \rightarrow \pi^\star)               1.94          _              _            false
-  1       1      A_1       1       3     A_1          (\pi \rightarrow \pi^\star)             3.38          _              _            false
-  1       1      A_1       1       3     B_2          (n \rightarrow 4s)                      5.72          _              _            false
+  1       1      A_1       1       1     A_2          (\mathrm{V};n \rightarrow \pi^\star)    2.23          _              _            false
+  1       1      A_1       1       1     B_2          (\mathrm{R};n \rightarrow 4s)           5.91          _              _            false
+  1       1      A_1       2       1     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  6.48          _              _            false
+  1       1      A_1       1       3     A_2          (\mathrm{V};n \rightarrow \pi^\star)    1.94          _              _            false
+  1       1      A_1       1       3     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  3.38          _              _            false
+  1       1      A_1       1       3     B_2          (\mathrm{R};n \rightarrow 4s)           5.72          _              _            false
diff --git a/static/data/abs/thioformaldehyde_CCSDTQ_6-31+G(d).dat b/static/data/abs/thioformaldehyde_CCSDTQ_6-31+G(d).dat
new file mode 100644
index 00000000..373ce899
--- /dev/null
+++ b/static/data/abs/thioformaldehyde_CCSDTQ_6-31+G(d).dat
@@ -0,0 +1,16 @@
+# Molecule : Thioformaldehyde
+# Comment  : 
+# code     : 
+# method   : CCSDTQ,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     A_2          (\mathrm{V};n \rightarrow \pi^\star)    2.25          _              _            false
+  1       1      A_1       1       1     B_2          (\mathrm{R};n \rightarrow 4s)           5.89          _              _            false
+  1       1      A_1       2       1     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  6.71          _              _            false
+  1       1      A_1       1       3     A_2          (\mathrm{V};n \rightarrow \pi^\star)    1.97          _              _            false
+  1       1      A_1       1       3     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  3.39          _              _            false
+  1       1      A_1       1       3     B_2          (\mathrm{R};n \rightarrow 4s)           5.69          _              _            false
diff --git a/static/data/abs/thioformaldehyde_CCSDT_6-31+G(d).dat b/static/data/abs/thioformaldehyde_CCSDT_6-31+G(d).dat
new file mode 100644
index 00000000..37915dcd
--- /dev/null
+++ b/static/data/abs/thioformaldehyde_CCSDT_6-31+G(d).dat
@@ -0,0 +1,16 @@
+# Molecule : Thioformaldehyde
+# Comment  : 
+# code     : 
+# method   : CCSDT,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     A_2          (\mathrm{V};n \rightarrow \pi^\star)    2.24          _              _            false
+  1       1      A_1       1       1     B_2          (\mathrm{R};n \rightarrow 4s)           5.88          _              _            false
+  1       1      A_1       2       1     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  6.79          _              _            false
+  1       1      A_1       1       3     A_2          (\mathrm{V};n \rightarrow \pi^\star)    1.97          _              _            false
+  1       1      A_1       1       3     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  3.39          _              _            false
+  1       1      A_1       1       3     B_2          (\mathrm{R};n \rightarrow 4s)           5.67          _              _            false
diff --git a/static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat
index 50323e33..ff9a24b9 100644
--- a/static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat
+++ b/static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat
@@ -8,9 +8,9 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     A_2          (n \rightarrow \pi^\star)               2.21          _              _            false
-  1       1      A_1       1       1     B_2          (n \rightarrow 4s)                      5.89          _              _            false
-  1       1      A_1       2       1     A_1          (\pi \rightarrow \pi^\star)             6.47          _              _            false
-  1       1      A_1       1       3     A_2          (n \rightarrow \pi^\star)               1.93          _              _            false
-  1       1      A_1       1       3     A_1          (\pi \rightarrow \pi^\star)             3.38          _              _            false
-  1       1      A_1       1       3     B_2          (n \rightarrow 4s)                      5.71          _              _            false
+  1       1      A_1       1       1     A_2          (\mathrm{V};n \rightarrow \pi^\star)    2.21          _              _            false
+  1       1      A_1       1       1     B_2          (\mathrm{R};n \rightarrow 4s)           5.89          _              _            false
+  1       1      A_1       2       1     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  6.47          _              _            false
+  1       1      A_1       1       3     A_2          (\mathrm{V};n \rightarrow \pi^\star)    1.93          _              _            false
+  1       1      A_1       1       3     A_1          (\mathrm{V};\pi \rightarrow \pi^\star)  3.38          _              _            false
+  1       1      A_1       1       3     B_2          (\mathrm{R};n \rightarrow 4s)           5.71          _              _            false
diff --git a/static/data/abs/water_CC3_6-31+G(d).dat b/static/data/abs/water_CC3_6-31+G(d).dat
new file mode 100644
index 00000000..97759dec
--- /dev/null
+++ b/static/data/abs/water_CC3_6-31+G(d).dat
@@ -0,0 +1,16 @@
+# Molecule : Water
+# Comment  : 
+# code     : 
+# method   : CC3,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     B_1          (\mathrm{R}; n \rightarrow 3s)          8.32          _              _            false
+  1       1      A_1       1       1     A_2          (\mathrm{R}; n \rightarrow 3p)          10.74         _              _            false
+  1       1      A_1       2       1     A_1          (\mathrm{R}; n \rightarrow 3s)          10.84         _              _            false
+  1       1      A_1       1       3     B_1          (\mathrm{R}; n \rightarrow 3s)          7.71          _              _            false
+  1       1      A_1       1       3     A_2          (\mathrm{R}; n \rightarrow 3p)          10.34         _              _            false
+  1       1      A_1       1       3     A_1          (\mathrm{R}; n \rightarrow 3s)          10.16         _              _            false
diff --git a/static/data/abs/water_CC3_aug-cc-pVTZ.dat b/static/data/abs/water_CC3_aug-cc-pVTZ.dat
index 5f97322d..4be2625d 100644
--- a/static/data/abs/water_CC3_aug-cc-pVTZ.dat
+++ b/static/data/abs/water_CC3_aug-cc-pVTZ.dat
@@ -8,9 +8,9 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     B_1          (n \rightarrow 3s)                      7.60          _              _            false
-  1       1      A_1       1       1     A_2          (n \rightarrow 3p)                      9.38          _              _            false
-  1       1      A_1       2       1     A_1          (n \rightarrow 3s)                      9.97          _              _            false
-  1       1      A_1       1       3     B_1          (n \rightarrow 3s)                      7.23          _              _            false
-  1       1      A_1       1       3     A_2          (n \rightarrow 3p)                      9.22          _              _            false
-  1       1      A_1       1       3     A_1          (n \rightarrow 3s)                      9.52          _              _            false
+  1       1      A_1       1       1     B_1          (\mathrm{R}; n \rightarrow 3s)          7.65          _              _            false
+  1       1      A_1       1       1     A_2          (\mathrm{R}; n \rightarrow 3p)          9.43          _              _            false
+  1       1      A_1       2       1     A_1          (\mathrm{R}; n \rightarrow 3s)          10.00         _              _            false
+  1       1      A_1       1       3     B_1          (\mathrm{R}; n \rightarrow 3s)          7.28          _              _            false
+  1       1      A_1       1       3     A_2          (\mathrm{R}; n \rightarrow 3p)          9.26          _              _            false
+  1       1      A_1       1       3     A_1          (\mathrm{R}; n \rightarrow 3s)          9.56          _              _            false
diff --git a/static/data/abs/water_CCSDTQ_6-31+G(d).dat b/static/data/abs/water_CCSDTQ_6-31+G(d).dat
new file mode 100644
index 00000000..7df543fc
--- /dev/null
+++ b/static/data/abs/water_CCSDTQ_6-31+G(d).dat
@@ -0,0 +1,16 @@
+# Molecule : Water
+# Comment  : 
+# code     : 
+# method   : CCSDTQ,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     B_1          (\mathrm{R}; n \rightarrow 3s)          8.33          _              _            false
+  1       1      A_1       1       1     A_2          (\mathrm{R}; n \rightarrow 3p)          10.74         _              _            false
+  1       1      A_1       2       1     A_1          (\mathrm{R}; n \rightarrow 3s)          10.84         _              _            false
+  1       1      A_1       1       3     B_1          (\mathrm{R}; n \rightarrow 3s)          7.71          _              _            false
+  1       1      A_1       1       3     A_2          (\mathrm{R}; n \rightarrow 3p)          10.34         _              _            false
+  1       1      A_1       1       3     A_1          (\mathrm{R}; n \rightarrow 3s)          10.17         _              _            false
diff --git a/static/data/abs/water_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/water_CCSDTQ_aug-cc-pVTZ.dat
index eb2c4203..8f3b7546 100644
--- a/static/data/abs/water_CCSDTQ_aug-cc-pVTZ.dat
+++ b/static/data/abs/water_CCSDTQ_aug-cc-pVTZ.dat
@@ -8,9 +8,9 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     B_1          (n \rightarrow 3s)                      7.62          _              _            false
-  1       1      A_1       1       1     A_2          (n \rightarrow 3p)                      9.40          _              _            false
-  1       1      A_1       2       1     A_1          (n \rightarrow 3s)                      9.98          _              _            false
-  1       1      A_1       1       3     B_1          (n \rightarrow 3s)                      7.24          _              _            false
-  1       1      A_1       1       3     A_2          (n \rightarrow 3p)                      9.23          _              _            false
-  1       1      A_1       1       3     A_1          (n \rightarrow 3s)                      9.53          _              _            false
+  1       1      A_1       1       1     B_1          (\mathrm{R}; n \rightarrow 3s)          7.62          _              _            false
+  1       1      A_1       1       1     A_2          (\mathrm{R}; n \rightarrow 3p)          9.40          _              _            false
+  1       1      A_1       2       1     A_1          (\mathrm{R}; n \rightarrow 3s)          9.98          _              _            false
+  1       1      A_1       1       3     B_1          (\mathrm{R}; n \rightarrow 3s)          7.24          _              _            false
+  1       1      A_1       1       3     A_2          (\mathrm{R}; n \rightarrow 3p)          9.23          _              _            false
+  1       1      A_1       1       3     A_1          (\mathrm{R}; n \rightarrow 3s)          9.53          _              _            false
diff --git a/static/data/abs/water_CCSDT_6-31+G(d).dat b/static/data/abs/water_CCSDT_6-31+G(d).dat
new file mode 100644
index 00000000..23adbe7d
--- /dev/null
+++ b/static/data/abs/water_CCSDT_6-31+G(d).dat
@@ -0,0 +1,16 @@
+# Molecule : Water
+# Comment  : 
+# code     : 
+# method   : CCSDT,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
+  1       1      A_1       1       1     B_1          (\mathrm{R}; n \rightarrow 3s)          8.32          _              _            false
+  1       1      A_1       1       1     A_2          (\mathrm{R}; n \rightarrow 3p)          10.73         _              _            false
+  1       1      A_1       2       1     A_1          (\mathrm{R}; n \rightarrow 3s)          10.83         _              _            false
+  1       1      A_1       1       3     B_1          (\mathrm{R}; n \rightarrow 3s)          7.70          _              _            false
+  1       1      A_1       1       3     A_2          (\mathrm{R}; n \rightarrow 3p)          10.33         _              _            false
+  1       1      A_1       1       3     A_1          (\mathrm{R}; n \rightarrow 3s)          10.15         _              _            false
diff --git a/static/data/abs/water_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/water_CCSDT_aug-cc-pVTZ.dat
index 74ef0c7f..10e038be 100644
--- a/static/data/abs/water_CCSDT_aug-cc-pVTZ.dat
+++ b/static/data/abs/water_CCSDT_aug-cc-pVTZ.dat
@@ -8,9 +8,9 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     B_1          (n \rightarrow 3s)                      7.59          _              _            false
-  1       1      A_1       1       1     A_2          (n \rightarrow 3p)                      9.37          _              _            false
-  1       1      A_1       2       1     A_1          (n \rightarrow 3s)                      9.95          _              _            false
-  1       1      A_1       1       3     B_1          (n \rightarrow 3s)                      7.22          _              _            false
-  1       1      A_1       1       3     A_2          (n \rightarrow 3p)                      9.20          _              _            false
-  1       1      A_1       1       3     A_1          (n \rightarrow 3s)                      9.50          _              _            false
+  1       1      A_1       1       1     B_1          (\mathrm{R}; n \rightarrow 3s)          7.65          _              _            false
+  1       1      A_1       1       1     A_2          (\mathrm{R}; n \rightarrow 3p)          9.42          _              _            false
+  1       1      A_1       2       1     A_1          (\mathrm{R}; n \rightarrow 3s)          9.98          _              _            false
+  1       1      A_1       1       3     B_1          (\mathrm{R}; n \rightarrow 3s)          7.28          _              _            false
+  1       1      A_1       1       3     A_2          (\mathrm{R}; n \rightarrow 3p)          9.25          _              _            false
+  1       1      A_1       1       3     A_1          (\mathrm{R}; n \rightarrow 3s)          9.54          _              _            false
diff --git a/static/data/abs/water_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/water_TBE(FC)_aug-cc-pVTZ.dat
index 38c6d4f6..86ed93e9 100644
--- a/static/data/abs/water_TBE(FC)_aug-cc-pVTZ.dat
+++ b/static/data/abs/water_TBE(FC)_aug-cc-pVTZ.dat
@@ -8,9 +8,9 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     B_1          (\mathrm{R}; n \rightarrow 3s)          7.62          _              _            false
-  1       1      A_1       1       1     A_2          (\mathrm{R}; n \rightarrow 3p)          9.41          _              _            false
-  1       1      A_1       2       1     A_1          (\mathrm{R}; n \rightarrow 3s)          9.99          _              _            false
-  1       1      A_1       1       3     B_1          (\mathrm{R}; n \rightarrow 3s)          7.25          _              _            false
-  1       1      A_1       1       3     A_2          (\mathrm{R}; n \rightarrow 3p)          9.24          _              _            false
-  1       1      A_1       1       3     A_1          (\mathrm{R}; n \rightarrow 3s)          9.54          _              _            false
+  1       1      A_1       1       1     B_1          (\mathrm{R}; n \rightarrow 3s)          7.62          93.4           0.054        false
+  1       1      A_1       1       1     A_2          (\mathrm{R}; n \rightarrow 3p)          9.41          93.6           _            false
+  1       1      A_1       2       1     A_1          (\mathrm{R}; n \rightarrow 3s)          9.99          93.6           0.100        false
+  1       1      A_1       1       3     B_1          (\mathrm{R}; n \rightarrow 3s)          7.25          98.1           _            false
+  1       1      A_1       1       3     A_2          (\mathrm{R}; n \rightarrow 3p)          9.24          98.0           _            false
+  1       1      A_1       1       3     A_1          (\mathrm{R}; n \rightarrow 3s)          9.54          98.2           _            false
diff --git a/static/data/fluo/acetylene_CC3_6-31+G(d).dat b/static/data/fluo/acetylene_CC3_6-31+G(d).dat
new file mode 100644
index 00000000..cef78931
--- /dev/null
+++ b/static/data/fluo/acetylene_CC3_6-31+G(d).dat
@@ -0,0 +1,12 @@
+# Molecule : Acetylene
+# Comment  : 
+# code     : 
+# method   : CC3,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
+  1       1      A_1       1       1     A_u          (\mathrm{V};\pi \rightarrow \pi^\star)  3.83          _              _            false
+  1       1      A_1       1       1     A_2          (\mathrm{V};\pi \rightarrow \pi^\star)  4.05          _              _            false
diff --git a/static/data/fluo/acetylene_CC3_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CC3_aug-cc-pVTZ.dat
index 34bd19c8..813be2a4 100644
--- a/static/data/fluo/acetylene_CC3_aug-cc-pVTZ.dat
+++ b/static/data/fluo/acetylene_CC3_aug-cc-pVTZ.dat
@@ -8,5 +8,5 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A_u          (\pi \rightarrow \pi^\star)             3.64          _              _            false
-  1       1      A_1       1       1     A_2          (\pi \rightarrow \pi^\star)             3.84          _              _            false
+  1       1      A_1       1       1     A_u          (\mathrm{V};\pi \rightarrow \pi^\star)  3.64          _              _            false
+  1       1      A_1       1       1     A_2          (\mathrm{V};\pi \rightarrow \pi^\star)  3.84          _              _            false
diff --git a/static/data/fluo/acetylene_CCSDTQ_6-31+G(d).dat b/static/data/fluo/acetylene_CCSDTQ_6-31+G(d).dat
new file mode 100644
index 00000000..3c56777a
--- /dev/null
+++ b/static/data/fluo/acetylene_CCSDTQ_6-31+G(d).dat
@@ -0,0 +1,12 @@
+# Molecule : Acetylene
+# Comment  : 
+# code     : 
+# method   : CCSDTQ,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
+  1       1      A_1       1       1     A_u          (\mathrm{V};\pi \rightarrow \pi^\star)  3.84          _              _            false
+  1       1      A_1       1       1     A_2          (\mathrm{V};\pi \rightarrow \pi^\star)  4.06          _              _            false
diff --git a/static/data/fluo/acetylene_CCSDT_6-31+G(d).dat b/static/data/fluo/acetylene_CCSDT_6-31+G(d).dat
new file mode 100644
index 00000000..5bd5f73e
--- /dev/null
+++ b/static/data/fluo/acetylene_CCSDT_6-31+G(d).dat
@@ -0,0 +1,12 @@
+# Molecule : Acetylene
+# Comment  : 
+# code     : 
+# method   : CCSDT,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
+  1       1      A_1       1       1     A_u          (\mathrm{V};\pi \rightarrow \pi^\star)  3.85          _              _            false
+  1       1      A_1       1       1     A_2          (\mathrm{V};\pi \rightarrow \pi^\star)  4.07          _              _            false
diff --git a/static/data/fluo/acetylene_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CCSDT_aug-cc-pVTZ.dat
index b184bfcd..177645f5 100644
--- a/static/data/fluo/acetylene_CCSDT_aug-cc-pVTZ.dat
+++ b/static/data/fluo/acetylene_CCSDT_aug-cc-pVTZ.dat
@@ -8,5 +8,5 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A_u          (\pi \rightarrow \pi^\star)             3.66          _              _            false
-  1       1      A_1       1       1     A_2          (\pi \rightarrow \pi^\star)             3.86          _              _            false
+  1       1      A_1       1       1     A_u          (\mathrm{V};\pi \rightarrow \pi^\star)  3.66          _              _            false
+  1       1      A_1       1       1     A_2          (\mathrm{V};\pi \rightarrow \pi^\star)  3.86          _              _            false
diff --git a/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat
index 49cad4f6..954a6030 100644
--- a/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat
+++ b/static/data/fluo/diazomethane_ADC(2)_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};\pi \rightarrow \pi^\star)  0.81          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star)  0.81          _              _            false
diff --git a/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat
index 54818edd..3de67551 100644
--- a/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat
+++ b/static/data/fluo/diazomethane_ADC(3)_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};\pi \rightarrow \pi^\star)  0.24          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star)  0.24          _              _            false
diff --git a/static/data/fluo/diazomethane_CC2_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CC2_aug-cc-pVTZ.dat
index 33591ae6..1b14c5d4 100644
--- a/static/data/fluo/diazomethane_CC2_aug-cc-pVTZ.dat
+++ b/static/data/fluo/diazomethane_CC2_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};\pi \rightarrow \pi^\star)  0.90          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star)  0.90          _              _            false
diff --git a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat
index e9656ac3..452f7d10 100644
--- a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat
+++ b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\pi \rightarrow \pi^\star)             0.68          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\pi \rightarrow \pi^\star)             0.68          _              _            false
diff --git a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat
index 4cc0997e..355364f4 100644
--- a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat
+++ b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\pi \rightarrow \pi^\star)             0.68          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\pi \rightarrow \pi^\star)             0.68          _              _            false
diff --git a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat
index a64b7a9c..daa6373a 100644
--- a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat
+++ b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\pi \rightarrow \pi^\star)             0.68          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\pi \rightarrow \pi^\star)             0.68          _              _            false
diff --git a/static/data/fluo/diazomethane_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/diazomethane_CC3(Full)_aug-cc-pVQZ.dat
index 89a5af86..bb441930 100644
--- a/static/data/fluo/diazomethane_CC3(Full)_aug-cc-pVQZ.dat
+++ b/static/data/fluo/diazomethane_CC3(Full)_aug-cc-pVQZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\pi \rightarrow \pi^\star)             0.67          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\pi \rightarrow \pi^\star)             0.67          _              _            false
diff --git a/static/data/fluo/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/fluo/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat
index 384c6a29..ded104a5 100644
--- a/static/data/fluo/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat
+++ b/static/data/fluo/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\pi \rightarrow \pi^\star)             0.67          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\pi \rightarrow \pi^\star)             0.67          _              _            false
diff --git a/static/data/fluo/diazomethane_CC3_6-31+G(d).dat b/static/data/fluo/diazomethane_CC3_6-31+G(d).dat
new file mode 100644
index 00000000..94afdef5
--- /dev/null
+++ b/static/data/fluo/diazomethane_CC3_6-31+G(d).dat
@@ -0,0 +1,11 @@
+# Molecule : Diazomethane
+# Comment  : 
+# code     : 
+# method   : CC3,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star)  0.62          _              _            false
diff --git a/static/data/fluo/diazomethane_CC3_aug-cc-pVDZ.dat b/static/data/fluo/diazomethane_CC3_aug-cc-pVDZ.dat
index 24bc9f0d..672d48ae 100644
--- a/static/data/fluo/diazomethane_CC3_aug-cc-pVDZ.dat
+++ b/static/data/fluo/diazomethane_CC3_aug-cc-pVDZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\pi \rightarrow \pi^\star)             0.68          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\pi \rightarrow \pi^\star)             0.68          _              _            false
diff --git a/static/data/fluo/diazomethane_CC3_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CC3_aug-cc-pVTZ.dat
index 67b1b13f..b1249943 100644
--- a/static/data/fluo/diazomethane_CC3_aug-cc-pVTZ.dat
+++ b/static/data/fluo/diazomethane_CC3_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\pi \rightarrow \pi^\star)             0.68          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star)  0.68          _              _            false
diff --git a/static/data/fluo/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat
index 644d520d..b3ad5bd7 100644
--- a/static/data/fluo/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat
+++ b/static/data/fluo/diazomethane_CCSDR(3)_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};\pi \rightarrow \pi^\star)  0.73          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star)  0.73          _              _            false
diff --git a/static/data/fluo/diazomethane_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CCSDT-3_aug-cc-pVTZ.dat
index 9579b557..4cb67952 100644
--- a/static/data/fluo/diazomethane_CCSDT-3_aug-cc-pVTZ.dat
+++ b/static/data/fluo/diazomethane_CCSDT-3_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};\pi \rightarrow \pi^\star)  0.70          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star)  0.70          _              _            false
diff --git a/static/data/fluo/diazomethane_CCSDT_6-31+G(d).dat b/static/data/fluo/diazomethane_CCSDT_6-31+G(d).dat
new file mode 100644
index 00000000..7b0e166a
--- /dev/null
+++ b/static/data/fluo/diazomethane_CCSDT_6-31+G(d).dat
@@ -0,0 +1,11 @@
+# Molecule : Diazomethane
+# Comment  : 
+# code     : 
+# method   : CCSDT,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star)  0.60          _              _            false
diff --git a/static/data/fluo/diazomethane_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/diazomethane_CCSDT_aug-cc-pVDZ.dat
index 65ae3d24..cfafb7a0 100644
--- a/static/data/fluo/diazomethane_CCSDT_aug-cc-pVDZ.dat
+++ b/static/data/fluo/diazomethane_CCSDT_aug-cc-pVDZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\pi \rightarrow \pi^\star)             0.67          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\pi \rightarrow \pi^\star)             0.67          _              _            false
diff --git a/static/data/fluo/diazomethane_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CCSDT_aug-cc-pVTZ.dat
index 80785ea0..f32dae7e 100644
--- a/static/data/fluo/diazomethane_CCSDT_aug-cc-pVTZ.dat
+++ b/static/data/fluo/diazomethane_CCSDT_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\pi \rightarrow \pi^\star)             0.67          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star)  0.67          _              _            false
diff --git a/static/data/fluo/diazomethane_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CCSD_aug-cc-pVTZ.dat
index f645ff8f..f636e132 100644
--- a/static/data/fluo/diazomethane_CCSD_aug-cc-pVTZ.dat
+++ b/static/data/fluo/diazomethane_CCSD_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};\pi \rightarrow \pi^\star)  0.81          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star)  0.81          _              _            false
diff --git a/static/data/fluo/diazomethane_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CIS(D)_aug-cc-pVTZ.dat
index af16092c..fabaa08b 100644
--- a/static/data/fluo/diazomethane_CIS(D)_aug-cc-pVTZ.dat
+++ b/static/data/fluo/diazomethane_CIS(D)_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};\pi \rightarrow \pi^\star)  1.06          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star)  1.06          _              _            false
diff --git a/static/data/fluo/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat
index 0d093231..68a9eb61 100644
--- a/static/data/fluo/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat
+++ b/static/data/fluo/diazomethane_CIS(D∞)_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};\pi \rightarrow \pi^\star)  0.80          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star)  0.80          _              _            false
diff --git a/static/data/fluo/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat
index 4378bd75..ef22202b 100644
--- a/static/data/fluo/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat
+++ b/static/data/fluo/diazomethane_STEOM-CCSD_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};\pi \rightarrow \pi^\star)  0.88          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star)  0.88          _              _            false
diff --git a/static/data/fluo/diazomethane_TBE(FC)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_TBE(FC)_aug-cc-pVTZ.dat
index d87610db..5b34c130 100644
--- a/static/data/fluo/diazomethane_TBE(FC)_aug-cc-pVTZ.dat
+++ b/static/data/fluo/diazomethane_TBE(FC)_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};\pi \rightarrow \pi^\star)  0.71          87.4           _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star)  0.71          87.4           _            false
diff --git a/static/data/fluo/diazomethane_TBE_CBS.dat b/static/data/fluo/diazomethane_TBE_CBS.dat
index 631315c3..e571550e 100644
--- a/static/data/fluo/diazomethane_TBE_CBS.dat
+++ b/static/data/fluo/diazomethane_TBE_CBS.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};\pi \rightarrow \pi^\star)  0.70          87.4           _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star)  0.70          87.4           _            false
diff --git a/static/data/fluo/diazomethane_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/diazomethane_exFCI_aug-cc-pVDZ.dat
index 39acc710..97b5b75a 100644
--- a/static/data/fluo/diazomethane_exFCI_aug-cc-pVDZ.dat
+++ b/static/data/fluo/diazomethane_exFCI_aug-cc-pVDZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\pi \rightarrow \pi^\star)             0.65          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\pi \rightarrow \pi^\star)             0.65          _              _            false
diff --git a/static/data/fluo/diazomethane_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_exFCI_aug-cc-pVTZ.dat
index 92d861c4..810b7420 100644
--- a/static/data/fluo/diazomethane_exFCI_aug-cc-pVTZ.dat
+++ b/static/data/fluo/diazomethane_exFCI_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\pi \rightarrow \pi^\star)             0.71          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\pi \rightarrow \pi^\star)             0.71          _              _            false
diff --git a/static/data/fluo/formaldehyde_CC3_6-31+G(d).dat b/static/data/fluo/formaldehyde_CC3_6-31+G(d).dat
new file mode 100644
index 00000000..d1a8c921
--- /dev/null
+++ b/static/data/fluo/formaldehyde_CC3_6-31+G(d).dat
@@ -0,0 +1,11 @@
+# Molecule : Formaldehyde
+# Comment  : 
+# code     : 
+# method   : CC3,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    2.88          _              _            false
diff --git a/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat
index 208da107..f6b4e4f7 100644
--- a/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat
+++ b/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               2.84          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    2.84          _              _            false
diff --git a/static/data/fluo/formaldehyde_CCSDTQ_6-31+G(d).dat b/static/data/fluo/formaldehyde_CCSDTQ_6-31+G(d).dat
new file mode 100644
index 00000000..39d118b5
--- /dev/null
+++ b/static/data/fluo/formaldehyde_CCSDTQ_6-31+G(d).dat
@@ -0,0 +1,11 @@
+# Molecule : Formaldehyde
+# Comment  : 
+# code     : 
+# method   : CCSDTQ,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    2.86          _              _            false
diff --git a/static/data/fluo/formaldehyde_CCSDT_6-31+G(d).dat b/static/data/fluo/formaldehyde_CCSDT_6-31+G(d).dat
new file mode 100644
index 00000000..a7d59eec
--- /dev/null
+++ b/static/data/fluo/formaldehyde_CCSDT_6-31+G(d).dat
@@ -0,0 +1,11 @@
+# Molecule : Formaldehyde
+# Comment  : 
+# code     : 
+# method   : CCSDT,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    2.85          _              _            false
diff --git a/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat
index 054d0858..1bf65645 100644
--- a/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat
+++ b/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               2.82          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    2.82          _              _            false
diff --git a/static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat
index e79fba57..6d1e4ee1 100644
--- a/static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat
+++ b/static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat
@@ -2,8 +2,8 @@
 # Comment  : 
 # code     : 
 # method   : CIS(D∞),aug-cc-pVTZ
-# geom     : CC3,aug-cc-pVTZ 
-# DOI      : 10.1021/acs.jctc.8b00406
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
diff --git a/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat
index fa8469c0..4efdf1c6 100644
--- a/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat
+++ b/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};\pi \rightarrow \pi^\star)  1.19          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star)  1.19          _              _            false
diff --git a/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat
index 87d07157..7662ce58 100644
--- a/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat
+++ b/static/data/fluo/ketene_ADC(3)_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};\pi \rightarrow \pi^\star)  0.67          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star)  0.67          _              _            false
diff --git a/static/data/fluo/ketene_CC2_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CC2_aug-cc-pVTZ.dat
index a54698fe..b8eb61cf 100644
--- a/static/data/fluo/ketene_CC2_aug-cc-pVTZ.dat
+++ b/static/data/fluo/ketene_CC2_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};\pi \rightarrow \pi^\star)  1.26          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star)  1.26          _              _            false
diff --git a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat
index c4c81590..c5e2a9b0 100644
--- a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat
+++ b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\pi \rightarrow \pi^\star)             1.00          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\pi \rightarrow \pi^\star)             1.00          _              _            false
diff --git a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat
index e24c94c9..31d6d5bd 100644
--- a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat
+++ b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\pi \rightarrow \pi^\star)             1.00          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\pi \rightarrow \pi^\star)             1.00          _              _            false
diff --git a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat
index fd0d5f27..6217e6f5 100644
--- a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat
+++ b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\pi \rightarrow \pi^\star)             1.00          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\pi \rightarrow \pi^\star)             1.00          _              _            false
diff --git a/static/data/fluo/ketene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/ketene_CC3(Full)_aug-cc-pVQZ.dat
index 8324445d..ad8667f7 100644
--- a/static/data/fluo/ketene_CC3(Full)_aug-cc-pVQZ.dat
+++ b/static/data/fluo/ketene_CC3(Full)_aug-cc-pVQZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\pi \rightarrow \pi^\star)             1.00          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\pi \rightarrow \pi^\star)             1.00          _              _            false
diff --git a/static/data/fluo/ketene_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/fluo/ketene_CC3(Full)_d-aug-cc-pVQZ.dat
index df2ae8ea..5158a482 100644
--- a/static/data/fluo/ketene_CC3(Full)_d-aug-cc-pVQZ.dat
+++ b/static/data/fluo/ketene_CC3(Full)_d-aug-cc-pVQZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\pi \rightarrow \pi^\star)             1.00          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\pi \rightarrow \pi^\star)             1.00          _              _            false
diff --git a/static/data/fluo/ketene_CC3_6-31+G(d).dat b/static/data/fluo/ketene_CC3_6-31+G(d).dat
new file mode 100644
index 00000000..a7a2f91d
--- /dev/null
+++ b/static/data/fluo/ketene_CC3_6-31+G(d).dat
@@ -0,0 +1,11 @@
+# Molecule : Ketene
+# Comment  : 
+# code     : 
+# method   : CC3,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star)  0.90          _              _            false
diff --git a/static/data/fluo/ketene_CC3_aug-cc-pVDZ.dat b/static/data/fluo/ketene_CC3_aug-cc-pVDZ.dat
index c17322db..98e8eb60 100644
--- a/static/data/fluo/ketene_CC3_aug-cc-pVDZ.dat
+++ b/static/data/fluo/ketene_CC3_aug-cc-pVDZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\pi \rightarrow \pi^\star)             1.00          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\pi \rightarrow \pi^\star)             1.00          _              _            false
diff --git a/static/data/fluo/ketene_CC3_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CC3_aug-cc-pVTZ.dat
index fb4c78e2..cf0b8ee8 100644
--- a/static/data/fluo/ketene_CC3_aug-cc-pVTZ.dat
+++ b/static/data/fluo/ketene_CC3_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\pi \rightarrow \pi^\star)             1.00          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star)  1.00          _              _            false
diff --git a/static/data/fluo/ketene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CCSDR(3)_aug-cc-pVTZ.dat
index 6b6c0ac1..a5492b9f 100644
--- a/static/data/fluo/ketene_CCSDR(3)_aug-cc-pVTZ.dat
+++ b/static/data/fluo/ketene_CCSDR(3)_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};\pi \rightarrow \pi^\star)  1.06          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star)  1.06          _              _            false
diff --git a/static/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat
index 99bca1ec..118b47f9 100644
--- a/static/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat
+++ b/static/data/fluo/ketene_CCSDT-3_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};\pi \rightarrow \pi^\star)  1.03          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star)  1.03          _              _            false
diff --git a/static/data/fluo/ketene_CCSDT_6-31+G(d).dat b/static/data/fluo/ketene_CCSDT_6-31+G(d).dat
new file mode 100644
index 00000000..feb6abc7
--- /dev/null
+++ b/static/data/fluo/ketene_CCSDT_6-31+G(d).dat
@@ -0,0 +1,11 @@
+# Molecule : Ketene
+# Comment  : 
+# code     : 
+# method   : CCSDT,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star)  0.90          _              _            false
diff --git a/static/data/fluo/ketene_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/ketene_CCSDT_aug-cc-pVDZ.dat
index b65667a0..c66b652f 100644
--- a/static/data/fluo/ketene_CCSDT_aug-cc-pVDZ.dat
+++ b/static/data/fluo/ketene_CCSDT_aug-cc-pVDZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\pi \rightarrow \pi^\star)             0.99          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\pi \rightarrow \pi^\star)             0.99          _              _            false
diff --git a/static/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat
index e970964e..6abdcb55 100644
--- a/static/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat
+++ b/static/data/fluo/ketene_CCSDT_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\pi \rightarrow \pi^\star)             1.00          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star)  1.00          _              _            false
diff --git a/static/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat
index 28f9fcaf..0b2adb99 100644
--- a/static/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat
+++ b/static/data/fluo/ketene_CCSD_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};\pi \rightarrow \pi^\star)  1.13          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star)  1.13          _              _            false
diff --git a/static/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat
index e7018ab0..de6d2b4c 100644
--- a/static/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat
+++ b/static/data/fluo/ketene_CIS(D)_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};\pi \rightarrow \pi^\star)  1.28          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star)  1.28          _              _            false
diff --git a/static/data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat
index c59a6de4..903b9048 100644
--- a/static/data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat
+++ b/static/data/fluo/ketene_CIS(D∞)_aug-cc-pVTZ.dat
@@ -1,11 +1,11 @@
 # Molecule : Ketene
 # Comment  : 
-# code     : MRCC
+# code     : 
 # method   : CIS(D∞),aug-cc-pVTZ
 # geom     : CC3,aug-cc-pVTZ
-# DOI      : 10.1021/acs.jctc.8b00406
+# DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};\pi \rightarrow \pi^\star)  1.20          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star)  1.20          _              _            false
diff --git a/static/data/fluo/ketene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/ketene_STEOM-CCSD_aug-cc-pVTZ.dat
index b08ceeeb..da11855b 100644
--- a/static/data/fluo/ketene_STEOM-CCSD_aug-cc-pVTZ.dat
+++ b/static/data/fluo/ketene_STEOM-CCSD_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};\pi \rightarrow \pi^\star)  1.03          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star)  1.03          _              _            false
diff --git a/static/data/fluo/ketene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_TBE(FC)_aug-cc-pVTZ.dat
index 40796d51..0fd2ee11 100644
--- a/static/data/fluo/ketene_TBE(FC)_aug-cc-pVTZ.dat
+++ b/static/data/fluo/ketene_TBE(FC)_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};\pi \rightarrow \pi^\star)  1.00          87.9           _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star)  1.00          87.9           _            false
diff --git a/static/data/fluo/ketene_TBE_CBS.dat b/static/data/fluo/ketene_TBE_CBS.dat
index 8abd168e..6d79c965 100644
--- a/static/data/fluo/ketene_TBE_CBS.dat
+++ b/static/data/fluo/ketene_TBE_CBS.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};\pi \rightarrow \pi^\star)  1.00          87.9           _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star)  1.00          87.9           _            false
diff --git a/static/data/fluo/ketene_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/ketene_exFCI_aug-cc-pVDZ.dat
index ed3e2d0b..91bb5e74 100644
--- a/static/data/fluo/ketene_exFCI_aug-cc-pVDZ.dat
+++ b/static/data/fluo/ketene_exFCI_aug-cc-pVDZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\pi \rightarrow \pi^\star)             0.96          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\pi \rightarrow \pi^\star)             0.96          _              _            false
diff --git a/static/data/fluo/ketene_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/ketene_exFCI_aug-cc-pVTZ.dat
index 3c73e69b..28ec1a74 100644
--- a/static/data/fluo/ketene_exFCI_aug-cc-pVTZ.dat
+++ b/static/data/fluo/ketene_exFCI_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\pi \rightarrow \pi^\star)             1.00          _              _            false
+  1       1      A_1       1       1     A^{\prime\prime} (\pi \rightarrow \pi^\star)             1.00          _              _            false
diff --git a/static/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat
index 4f747427..5393229b 100644
--- a/static/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat
+++ b/static/data/fluo/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    1.55          _              _            false
+  1       1      A_1       2       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    1.55          _              _            false
diff --git a/static/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat
index e69dd962..9b2fe9de 100644
--- a/static/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat
+++ b/static/data/fluo/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    1.40          _              _            false
+  1       1      A_1       2       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    1.40          _              _            false
diff --git a/static/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ.dat
index c3089276..e2f42a36 100644
--- a/static/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ.dat
+++ b/static/data/fluo/nitrosomethane_CC2_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    1.68          _              _            false
+  1       1      A_1       2       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    1.68          _              _            false
diff --git a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat
index 02341461..76ceb47b 100644
--- a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat
+++ b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               1.70          _              _            false
+  1       1      A_1       2       1     A^{\prime\prime} (n \rightarrow \pi^\star)               1.70          _              _            false
diff --git a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat
index 15a0e6ec..984bf229 100644
--- a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat
+++ b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               1.67          _              _            false
+  1       1      A_1       2       1     A^{\prime\prime} (n \rightarrow \pi^\star)               1.67          _              _            false
diff --git a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat
index e400d43d..0ef201b8 100644
--- a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat
+++ b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               1.69          _              _            false
+  1       1      A_1       2       1     A^{\prime\prime} (n \rightarrow \pi^\star)               1.69          _              _            false
diff --git a/static/data/fluo/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat
index dbd2d73f..bf1fd7ca 100644
--- a/static/data/fluo/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat
+++ b/static/data/fluo/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               1.66          _              _            false
+  1       1      A_1       2       1     A^{\prime\prime} (n \rightarrow \pi^\star)               1.66          _              _            false
diff --git a/static/data/fluo/nitrosomethane_CC3_6-31+G(d).dat b/static/data/fluo/nitrosomethane_CC3_6-31+G(d).dat
new file mode 100644
index 00000000..6fe69480
--- /dev/null
+++ b/static/data/fluo/nitrosomethane_CC3_6-31+G(d).dat
@@ -0,0 +1,11 @@
+# Molecule : Nitrosomethane
+# Comment  : 
+# code     : 
+# method   : CC3,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
+  1       1      A_1       2       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    1.72          _              _            false
diff --git a/static/data/fluo/nitrosomethane_CC3_aug-cc-pVDZ.dat b/static/data/fluo/nitrosomethane_CC3_aug-cc-pVDZ.dat
index f10953fb..6079f5d3 100644
--- a/static/data/fluo/nitrosomethane_CC3_aug-cc-pVDZ.dat
+++ b/static/data/fluo/nitrosomethane_CC3_aug-cc-pVDZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               1.70          _              _            false
+  1       1      A_1       2       1     A^{\prime\prime} (n \rightarrow \pi^\star)               1.70          _              _            false
diff --git a/static/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ.dat
index 9659f43d..a2729b28 100644
--- a/static/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ.dat
+++ b/static/data/fluo/nitrosomethane_CC3_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               1.69          _              _            false
+  1       1      A_1       2       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    1.69          _              _            false
diff --git a/static/data/fluo/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat
index c2d281bb..ead0bb69 100644
--- a/static/data/fluo/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat
+++ b/static/data/fluo/nitrosomethane_CCSDR(3)_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    1.67          _              _            false
+  1       1      A_1       2       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    1.67          _              _            false
diff --git a/static/data/fluo/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat
index faea4207..7cdc452a 100644
--- a/static/data/fluo/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat
+++ b/static/data/fluo/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    1.67          _              _            false
+  1       1      A_1       2       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    1.67          _              _            false
diff --git a/static/data/fluo/nitrosomethane_CCSDT_6-31+G(d).dat b/static/data/fluo/nitrosomethane_CCSDT_6-31+G(d).dat
new file mode 100644
index 00000000..ddcbfd4f
--- /dev/null
+++ b/static/data/fluo/nitrosomethane_CCSDT_6-31+G(d).dat
@@ -0,0 +1,11 @@
+# Molecule : Nitrosomethane
+# Comment  : 
+# code     : 
+# method   : CCSDT,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
+  1       1      A_1       2       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    1.70          _              _            false
diff --git a/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVDZ.dat
index 7e46a3fc..245748ce 100644
--- a/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVDZ.dat
+++ b/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVDZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               1.69          _              _            false
+  1       1      A_1       2       1     A^{\prime\prime} (n \rightarrow \pi^\star)               1.69          _              _            false
diff --git a/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVTZ.dat
index 5824541c..e0c7ffda 100644
--- a/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVTZ.dat
+++ b/static/data/fluo/nitrosomethane_CCSDT_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               1.66          _              _            false
+  1       1      A_1       2       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    1.66          _              _            false
diff --git a/static/data/fluo/nitrosomethane_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CCSD_aug-cc-pVTZ.dat
index cb41dca3..517fdb08 100644
--- a/static/data/fluo/nitrosomethane_CCSD_aug-cc-pVTZ.dat
+++ b/static/data/fluo/nitrosomethane_CCSD_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    1.68          _              _            false
+  1       1      A_1       2       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    1.68          _              _            false
diff --git a/static/data/fluo/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat
index 9750c8dd..81109c28 100644
--- a/static/data/fluo/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat
+++ b/static/data/fluo/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    1.73          _              _            false
+  1       1      A_1       2       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    1.73          _              _            false
diff --git a/static/data/fluo/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat
index cdb33eac..3d07d2b6 100644
--- a/static/data/fluo/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat
+++ b/static/data/fluo/nitrosomethane_CIS(D∞)_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    1.55          _              _            false
+  1       1      A_1       2       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    1.55          _              _            false
diff --git a/static/data/fluo/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat
index c297b53e..77a29dab 100644
--- a/static/data/fluo/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat
+++ b/static/data/fluo/nitrosomethane_STEOM-CCSD_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    1.49          _              _            false
+  1       1      A_1       2       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    1.49          _              _            false
diff --git a/static/data/fluo/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat
index 28169b3c..37c27fd8 100644
--- a/static/data/fluo/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat
+++ b/static/data/fluo/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    1.67          92.7           _            false
+  1       1      A_1       2       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    1.67          92.7           _            false
diff --git a/static/data/fluo/nitrosomethane_TBE_CBS.dat b/static/data/fluo/nitrosomethane_TBE_CBS.dat
index 6876e7cc..83d8c447 100644
--- a/static/data/fluo/nitrosomethane_TBE_CBS.dat
+++ b/static/data/fluo/nitrosomethane_TBE_CBS.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (\mathrm{V};n \rightarrow \pi^\star)    1.66          92.7           _            false
+  1       1      A_1       2       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    1.66          92.7           _            false
diff --git a/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVDZ.dat
index dfd0187e..94ef68a1 100644
--- a/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVDZ.dat
+++ b/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVDZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               1.70          _              _            false
+  1       1      A_1       2       1     A^{\prime\prime} (n \rightarrow \pi^\star)               1.70          _              _            false
diff --git a/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVTZ.dat
index 1350f717..a3dd7a47 100644
--- a/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVTZ.dat
+++ b/static/data/fluo/nitrosomethane_exFCI_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A^{\prime\prime}          (n \rightarrow \pi^\star)               1.7           _              _            false
+  1       1      A_1       2       1     A^{\prime\prime} (n \rightarrow \pi^\star)               1.7           _              _            false
diff --git a/static/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat
index a83543d7..bb76c8da 100644
--- a/static/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat
+++ b/static/data/fluo/thioformaldehyde_ADC(2)_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A_2          (\mathrm{V};n \rightarrow \pi^\star)    1.92          _              _            false
+  1       1      A_1       2       1     A_2          (\mathrm{V};n \rightarrow \pi^\star)    1.92          _              _            false
diff --git a/static/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat
index b4ec7c40..2891b30f 100644
--- a/static/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat
+++ b/static/data/fluo/thioformaldehyde_ADC(3)_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A_2          (\mathrm{V};n \rightarrow \pi^\star)    1.80          _              _            false
+  1       1      A_1       2       1     A_2          (\mathrm{V};n \rightarrow \pi^\star)    1.80          _              _            false
diff --git a/static/data/fluo/thioformaldehyde_CC2_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CC2_aug-cc-pVTZ.dat
index d3a36c8e..fbfdbba4 100644
--- a/static/data/fluo/thioformaldehyde_CC2_aug-cc-pVTZ.dat
+++ b/static/data/fluo/thioformaldehyde_CC2_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A_2          (\mathrm{V};n \rightarrow \pi^\star)    2.09          _              _            false
+  1       1      A_1       2       1     A_2          (\mathrm{V};n \rightarrow \pi^\star)    2.09          _              _            false
diff --git a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat
index f2ac5bed..e66c2547 100644
--- a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat
+++ b/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A_2          (n \rightarrow \pi^\star)               2.00          _              _            false
+  1       1      A_1       2       1     A_2          (n \rightarrow \pi^\star)               2.00          _              _            false
diff --git a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat
index 2a2f473c..84695a42 100644
--- a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat
+++ b/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A_2          (n \rightarrow \pi^\star)               1.98          _              _            false
+  1       1      A_1       2       1     A_2          (n \rightarrow \pi^\star)               1.98          _              _            false
diff --git a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat
index 0ae49dc6..abc054df 100644
--- a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat
+++ b/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A_2          (n \rightarrow \pi^\star)               1.97          _              _            false
+  1       1      A_1       2       1     A_2          (n \rightarrow \pi^\star)               1.97          _              _            false
diff --git a/static/data/fluo/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/fluo/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat
index 692ac269..b8e7d3ed 100644
--- a/static/data/fluo/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat
+++ b/static/data/fluo/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A_2          (n \rightarrow \pi^\star)               1.97          _              _            false
+  1       1      A_1       2       1     A_2          (n \rightarrow \pi^\star)               1.97          _              _            false
diff --git a/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat b/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat
index a74a6b5f..bbbbc7ed 100644
--- a/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat
+++ b/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A_2          (n \rightarrow \pi^\star)               1.95          _              _            false
+  1       1      A_1       2       1     A_2          (n \rightarrow \pi^\star)               1.95          _              _            false
diff --git a/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat
index a887ca3a..1f05aeff 100644
--- a/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat
+++ b/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A_2          (n \rightarrow \pi^\star)               1.96          _              _            false
+  1       1      A_1       2       1     A_2          (n \rightarrow \pi^\star)               1.96          _              _            false
diff --git a/static/data/fluo/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/fluo/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat
index 9345de3a..1786ca2e 100644
--- a/static/data/fluo/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat
+++ b/static/data/fluo/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A_2          (n \rightarrow \pi^\star)               1.96          _              _            false
+  1       1      A_1       2       1     A_2          (n \rightarrow \pi^\star)               1.96          _              _            false
diff --git a/static/data/fluo/thioformaldehyde_CC3_6-31+G(d).dat b/static/data/fluo/thioformaldehyde_CC3_6-31+G(d).dat
new file mode 100644
index 00000000..3ad54736
--- /dev/null
+++ b/static/data/fluo/thioformaldehyde_CC3_6-31+G(d).dat
@@ -0,0 +1,11 @@
+# Molecule : Thioformaldehyde
+# Comment  : 
+# code     : 
+# method   : CC3,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
+  1       1      A_1       2       1     A_2          (\mathrm{V};n \rightarrow \pi^\star)    1.99          _              _            false
diff --git a/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVDZ.dat b/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVDZ.dat
index 61868913..0a611572 100644
--- a/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVDZ.dat
+++ b/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVDZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A_2          (n \rightarrow \pi^\star)               2.00          _              _            false
+  1       1      A_1       2       1     A_2          (n \rightarrow \pi^\star)               2.00          _              _            false
diff --git a/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ.dat
index 1bebb002..b5120e68 100644
--- a/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ.dat
+++ b/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A_2          (n \rightarrow \pi^\star)               1.97          _              _            false
+  1       1      A_1       2       1     A_2          (\mathrm{V};n \rightarrow \pi^\star)    1.97          _              _            false
diff --git a/static/data/fluo/thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat
index dfde076f..b6adfc9f 100644
--- a/static/data/fluo/thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat
+++ b/static/data/fluo/thioformaldehyde_CCSDR(3)_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A_2          (\mathrm{V};n \rightarrow \pi^\star)    1.97          _              _            false
+  1       1      A_1       2       1     A_2          (\mathrm{V};n \rightarrow \pi^\star)    1.97          _              _            false
diff --git a/static/data/fluo/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat
index 19935955..80586af8 100644
--- a/static/data/fluo/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat
+++ b/static/data/fluo/thioformaldehyde_CCSDT-3_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A_2          (\mathrm{V};n \rightarrow \pi^\star)    1.98          _              _            false
+  1       1      A_1       2       1     A_2          (\mathrm{V};n \rightarrow \pi^\star)    1.98          _              _            false
diff --git a/static/data/fluo/thioformaldehyde_CCSDTQ_6-31+G(d).dat b/static/data/fluo/thioformaldehyde_CCSDTQ_6-31+G(d).dat
new file mode 100644
index 00000000..b16b4876
--- /dev/null
+++ b/static/data/fluo/thioformaldehyde_CCSDTQ_6-31+G(d).dat
@@ -0,0 +1,11 @@
+# Molecule : Thioformaldehyde
+# Comment  : 
+# code     : 
+# method   : CCSDTQ,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
+  1       1      A_1       2       1     A_2          (\mathrm{V};n \rightarrow \pi^\star)    1.96          _              _            false
diff --git a/static/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat b/static/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat
index f74a560d..894a4d65 100644
--- a/static/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat
+++ b/static/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A_2          (n \rightarrow \pi^\star)               1.98          _              _            false
+  1       1      A_1       2       1     A_2          (n \rightarrow \pi^\star)               1.98          _              _            false
diff --git a/static/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat
index f9d5edeb..947feab4 100644
--- a/static/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat
+++ b/static/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A_2          (\mathrm{V};n \rightarrow \pi^\star)    1.96          _              _            false
+  1       1      A_1       2       1     A_2          (\mathrm{V};n \rightarrow \pi^\star)    1.96          _              _            false
diff --git a/static/data/fluo/thioformaldehyde_CCSDT_6-31+G(d).dat b/static/data/fluo/thioformaldehyde_CCSDT_6-31+G(d).dat
new file mode 100644
index 00000000..8cc4fa57
--- /dev/null
+++ b/static/data/fluo/thioformaldehyde_CCSDT_6-31+G(d).dat
@@ -0,0 +1,11 @@
+# Molecule : Thioformaldehyde
+# Comment  : 
+# code     : 
+# method   : CCSDT,6-31+G(d)
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406,true
+
+# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
+#######################  #######################  ########################################  ############# ####### ################### ##############
+# Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
+  1       1      A_1       2       1     A_2          (\mathrm{V};n \rightarrow \pi^\star)    1.96          _              _            false
diff --git a/static/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat
index 140ed379..24f3abaa 100644
--- a/static/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat
+++ b/static/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVDZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A_2          (n \rightarrow \pi^\star)               2.00          _              _            false
+  1       1      A_1       2       1     A_2          (n \rightarrow \pi^\star)               2.00          _              _            false
diff --git a/static/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat
index a8e18cfe..53025def 100644
--- a/static/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat
+++ b/static/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A_2          (n \rightarrow \pi^\star)               1.98          _              _            false
+  1       1      A_1       2       1     A_2          (\mathrm{V};n \rightarrow \pi^\star)    1.98          _              _            false
diff --git a/static/data/fluo/thioformaldehyde_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CCSD_aug-cc-pVTZ.dat
index c0864c79..c4eb492f 100644
--- a/static/data/fluo/thioformaldehyde_CCSD_aug-cc-pVTZ.dat
+++ b/static/data/fluo/thioformaldehyde_CCSD_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A_2          (\mathrm{V};n \rightarrow \pi^\star)    2.05          _              _            false
+  1       1      A_1       2       1     A_2          (\mathrm{V};n \rightarrow \pi^\star)    2.05          _              _            false
diff --git a/static/data/fluo/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat
index 70ecdc28..d64ebe11 100644
--- a/static/data/fluo/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat
+++ b/static/data/fluo/thioformaldehyde_CIS(D)_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A_2          (\mathrm{V};n \rightarrow \pi^\star)    2.00          _              _            false
+  1       1      A_1       2       1     A_2          (\mathrm{V};n \rightarrow \pi^\star)    2.00          _              _            false
diff --git a/static/data/fluo/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat
index 78e30d34..a88181c2 100644
--- a/static/data/fluo/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat
+++ b/static/data/fluo/thioformaldehyde_CIS(D∞)_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A_2          (\mathrm{V};n \rightarrow \pi^\star)    1.92          _              _            false
+  1       1      A_1       2       1     A_2          (\mathrm{V};n \rightarrow \pi^\star)    1.92          _              _            false
diff --git a/static/data/fluo/thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat
index a9045e2e..0d107505 100644
--- a/static/data/fluo/thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat
+++ b/static/data/fluo/thioformaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A_2          (\mathrm{V};n \rightarrow \pi^\star)    1.92          _              _            false
+  1       1      A_1       2       1     A_2          (\mathrm{V};n \rightarrow \pi^\star)    1.92          _              _            false
diff --git a/static/data/fluo/thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat
index 1221c484..99df6c9a 100644
--- a/static/data/fluo/thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat
+++ b/static/data/fluo/thioformaldehyde_TBE(FC)_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A_2          (\mathrm{V};n \rightarrow \pi^\star)    1.95          87.2           _            false
+  1       1      A_1       2       1     A_2          (\mathrm{V};n \rightarrow \pi^\star)    1.95          87.2           _            false
diff --git a/static/data/fluo/thioformaldehyde_TBE_CBS.dat b/static/data/fluo/thioformaldehyde_TBE_CBS.dat
index e17f0d76..f50e8010 100644
--- a/static/data/fluo/thioformaldehyde_TBE_CBS.dat
+++ b/static/data/fluo/thioformaldehyde_TBE_CBS.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A_2          (\mathrm{V};n \rightarrow \pi^\star)    1.94          87.2           _            false
+  1       1      A_1       2       1     A_2          (\mathrm{V};n \rightarrow \pi^\star)    1.94          87.2           _            false
diff --git a/static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVDZ.dat
index fd8d09c3..fe2b27a9 100644
--- a/static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVDZ.dat
+++ b/static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVDZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A_2          (n \rightarrow \pi^\star)               1.98          _              _            false
+  1       1      A_1       2       1     A_2          (n \rightarrow \pi^\star)               1.98          _              _            false
diff --git a/static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVTZ.dat
index a987dfde..09c8209a 100644
--- a/static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVTZ.dat
+++ b/static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVTZ.dat
@@ -8,4 +8,4 @@
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       1       1     A_2          (n \rightarrow \pi^\star)               1.95          _              _            false
+  1       1      A_1       2       1     A_2          (n \rightarrow \pi^\star)               1.95          _              _            false

From 2b7feb4b261440fd83f3524ebae175b272b66a2d Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= <mveril@irsamc.ups-tlse.fr>
Date: Wed, 5 Feb 2020 09:51:54 +0100
Subject: [PATCH 07/26] Support $\sim$

---
 tools/lib/utils.py | 9 +++++++--
 1 file changed, 7 insertions(+), 2 deletions(-)

diff --git a/tools/lib/utils.py b/tools/lib/utils.py
index 724a738a..7b9bdcc5 100644
--- a/tools/lib/utils.py
+++ b/tools/lib/utils.py
@@ -23,8 +23,13 @@ def desarg(tex):
   return nodify(lst,tex.name,tex.parent)
 def getValFromCell(cell):
     unsafe=False
-    val= list(cell.contents)[0]
-    if type(val) is TexNode and val.name=='emph':
+    lst= list(cell.contents)
+    val= lst[0]
+    if type(val) is TexNode and str(val.expr)=='$\sim$' :
+      unsafe=True
+      val = lst[1]
+      val=checkFloat(str(val))
+    elif type(val) is TexNode and val.name=='emph':
       unsafe=True
       val=val.string
       val=checkFloat(str(val))

From fc44b1e3916cbdc3610c69f844df2cef88fd5392 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= <mveril@irsamc.ups-tlse.fr>
Date: Tue, 10 Mar 2020 19:34:50 +0100
Subject: [PATCH 08/26] Fix QUEST#1

---
 ....dat => carbon_monoxide_CC3_6-31+G(d).dat} |  2 +-
 ...t => carbon_monoxide_CCSDTQ_6-31+G(d).dat} |  2 +-
 ...at => carbon_monoxide_CCSDT_6-31+G(d).dat} |  2 +-
 .../carbon_monoxyde_TBE(FC)_aug-cc-pVTZ.dat   | 21 -------------------
 static/data/abs/carbon_monoxyde_TBE_CBS.dat   | 21 -------------------
 .../abs/streptocyanine-c1_CC3_6-31+G(d).dat   |  2 +-
 .../abs/streptocyanine-c1_CCSDT_6-31+G(d).dat |  2 +-
 7 files changed, 5 insertions(+), 47 deletions(-)
 rename static/data/abs/{carbon_monoxyde_CC3_6-31+G(d).dat => carbon_monoxide_CC3_6-31+G(d).dat} (98%)
 rename static/data/abs/{carbon_monoxyde_CCSDTQ_6-31+G(d).dat => carbon_monoxide_CCSDTQ_6-31+G(d).dat} (98%)
 rename static/data/abs/{carbon_monoxyde_CCSDT_6-31+G(d).dat => carbon_monoxide_CCSDT_6-31+G(d).dat} (98%)
 delete mode 100644 static/data/abs/carbon_monoxyde_TBE(FC)_aug-cc-pVTZ.dat
 delete mode 100644 static/data/abs/carbon_monoxyde_TBE_CBS.dat

diff --git a/static/data/abs/carbon_monoxyde_CC3_6-31+G(d).dat b/static/data/abs/carbon_monoxide_CC3_6-31+G(d).dat
similarity index 98%
rename from static/data/abs/carbon_monoxyde_CC3_6-31+G(d).dat
rename to static/data/abs/carbon_monoxide_CC3_6-31+G(d).dat
index 5d3db859..dc3c14d5 100644
--- a/static/data/abs/carbon_monoxyde_CC3_6-31+G(d).dat
+++ b/static/data/abs/carbon_monoxide_CC3_6-31+G(d).dat
@@ -1,4 +1,4 @@
-# Molecule : Carbon monoxyde
+# Molecule : Carbon monoxide
 # Comment  : 
 # code     : 
 # method   : CC3,6-31+G(d)
diff --git a/static/data/abs/carbon_monoxyde_CCSDTQ_6-31+G(d).dat b/static/data/abs/carbon_monoxide_CCSDTQ_6-31+G(d).dat
similarity index 98%
rename from static/data/abs/carbon_monoxyde_CCSDTQ_6-31+G(d).dat
rename to static/data/abs/carbon_monoxide_CCSDTQ_6-31+G(d).dat
index da69cb88..949b1446 100644
--- a/static/data/abs/carbon_monoxyde_CCSDTQ_6-31+G(d).dat
+++ b/static/data/abs/carbon_monoxide_CCSDTQ_6-31+G(d).dat
@@ -1,4 +1,4 @@
-# Molecule : Carbon monoxyde
+# Molecule : Carbon monoxide
 # Comment  : 
 # code     : 
 # method   : CCSDTQ,6-31+G(d)
diff --git a/static/data/abs/carbon_monoxyde_CCSDT_6-31+G(d).dat b/static/data/abs/carbon_monoxide_CCSDT_6-31+G(d).dat
similarity index 98%
rename from static/data/abs/carbon_monoxyde_CCSDT_6-31+G(d).dat
rename to static/data/abs/carbon_monoxide_CCSDT_6-31+G(d).dat
index a7ace0e2..b3e85d3f 100644
--- a/static/data/abs/carbon_monoxyde_CCSDT_6-31+G(d).dat
+++ b/static/data/abs/carbon_monoxide_CCSDT_6-31+G(d).dat
@@ -1,4 +1,4 @@
-# Molecule : Carbon monoxyde
+# Molecule : Carbon monoxide
 # Comment  : 
 # code     : 
 # method   : CCSDT,6-31+G(d)
diff --git a/static/data/abs/carbon_monoxyde_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxyde_TBE(FC)_aug-cc-pVTZ.dat
deleted file mode 100644
index 8232c222..00000000
--- a/static/data/abs/carbon_monoxyde_TBE(FC)_aug-cc-pVTZ.dat
+++ /dev/null
@@ -1,21 +0,0 @@
-# Molecule : Carbon monoxyde
-# Comment  : 
-# code     : 
-# method   : TBE(FC)
-# geom     : CC3,aug-cc-pVTZ
-# DOI      : 10.1021/acs.jctc.8b00406,true
-
-# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
-#######################  #######################  ########################################  ############# ####### ################### ##############
-# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     \Pi          (\mathrm{V};n \rightarrow \pi^\star)    8.49          93.1           0.084        false
-  1       1      A_1       1       1     \Sigma^-     (\mathrm{V};\pi \rightarrow \pi^\star)  9.92          93.3           _            false
-  1       1      A_1       1       1     \Delta       (\mathrm{V};\pi \rightarrow \pi^\star)  10.06         91.8           _            false
-  1       1      A_1       1       1     \Sigma^+     (\mathrm{R})                            10.95         91.5           0.003        false
-  1       1      A_1       2       1     \Sigma^+     (\mathrm{R})                            11.52         92.9           0.200        false
-  1       1      A_1       2       1     \Pi          (\mathrm{R})                            11.72         92.4           0.053        false
-  1       1      A_1       1       3     \Pi          (\mathrm{V};n \rightarrow \pi^\star)    6.28          98.7           _            false
-  1       1      A_1       1       3     \Sigma^+     (\mathrm{V};\pi \rightarrow \pi^\star)  8.45          98.7           _            false
-  1       1      A_1       1       3     \Delta       (\mathrm{V};\pi \rightarrow \pi^\star)  9.27          98.4           _            false
-  1       1      A_1       1       3     \Sigma^-     (\mathrm{V};\pi \rightarrow \pi^\star)  9.80          97.5           _            false
-  1       1      A_1       2       3     \Sigma^+     (\mathrm{R})                            10.47         98.0           _            false
diff --git a/static/data/abs/carbon_monoxyde_TBE_CBS.dat b/static/data/abs/carbon_monoxyde_TBE_CBS.dat
deleted file mode 100644
index a9f1b1b9..00000000
--- a/static/data/abs/carbon_monoxyde_TBE_CBS.dat
+++ /dev/null
@@ -1,21 +0,0 @@
-# Molecule : Carbon monoxyde
-# Comment  : 
-# code     : 
-# method   : TBE
-# geom     : CC3,aug-cc-pVTZ
-# DOI      : 10.1021/acs.jctc.8b00406,true
-
-# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
-#######################  #######################  ########################################  ############# ####### ################### ##############
-# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     \Pi          (\mathrm{V};n \rightarrow \pi^\star)    8.48          93.1           0.084        false
-  1       1      A_1       1       1     \Sigma^-     (\mathrm{V};\pi \rightarrow \pi^\star)  9.98          93.3           _            false
-  1       1      A_1       1       1     \Delta       (\mathrm{V};\pi \rightarrow \pi^\star)  10.10         91.8           _            false
-  1       1      A_1       1       1     \Sigma^+     (\mathrm{R})                            10.80         91.5           0.003        false
-  1       1      A_1       2       1     \Sigma^+     (\mathrm{R})                            11.42         92.9           0.200        false
-  1       1      A_1       2       1     \Pi          (\mathrm{R})                            11.55         92.4           0.053        false
-  1       1      A_1       1       3     \Pi          (\mathrm{V};n \rightarrow \pi^\star)    6.28          98.7           _            false
-  1       1      A_1       1       3     \Sigma^+     (\mathrm{V};\pi \rightarrow \pi^\star)  8.49          98.7           _            false
-  1       1      A_1       1       3     \Delta       (\mathrm{V};\pi \rightarrow \pi^\star)  9.28          98.4           _            false
-  1       1      A_1       1       3     \Sigma^-     (\mathrm{V};\pi \rightarrow \pi^\star)  9.77          97.5           _            false
-  1       1      A_1       2       3     \Sigma^+     (\mathrm{R})                            10.37         98.0           _            false
diff --git a/static/data/abs/streptocyanine-c1_CC3_6-31+G(d).dat b/static/data/abs/streptocyanine-c1_CC3_6-31+G(d).dat
index 9e87a3ba..8ef2e4a3 100644
--- a/static/data/abs/streptocyanine-c1_CC3_6-31+G(d).dat
+++ b/static/data/abs/streptocyanine-c1_CC3_6-31+G(d).dat
@@ -3,7 +3,7 @@
 # code     : 
 # method   : CC3,6-31+G(d)
 # geom     : CC3,aug-cc-pVTZ
-# DOI      : 
+# DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############
diff --git a/static/data/abs/streptocyanine-c1_CCSDT_6-31+G(d).dat b/static/data/abs/streptocyanine-c1_CCSDT_6-31+G(d).dat
index 434e0670..3f3c17e5 100644
--- a/static/data/abs/streptocyanine-c1_CCSDT_6-31+G(d).dat
+++ b/static/data/abs/streptocyanine-c1_CCSDT_6-31+G(d).dat
@@ -3,7 +3,7 @@
 # code     : 
 # method   : CCSDT,6-31+G(d)
 # geom     : CC3,aug-cc-pVTZ
-# DOI      : 
+# DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############

From 14446864b5a5005ec3aa31576c3b8c077615d61a Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= <mveril@irsamc.ups-tlse.fr>
Date: Wed, 11 Mar 2020 10:34:19 +0100
Subject: [PATCH 09/26] Fix unsafe

---
 static/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat         | 6 +++---
 static/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat         | 6 +++---
 static/data/abs/formamide_CC2_aug-cc-pVTZ.dat            | 6 +++---
 static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat        | 6 +++---
 static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat        | 6 +++---
 static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat        | 6 +++---
 static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat      | 6 +++---
 static/data/abs/formamide_CC3_aug-cc-pVDZ.dat            | 6 +++---
 static/data/abs/formamide_CC3_aug-cc-pVTZ.dat            | 6 +++---
 static/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat       | 6 +++---
 static/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat        | 6 +++---
 static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat          | 6 +++---
 static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat          | 4 ++--
 static/data/abs/formamide_CCSD_aug-cc-pVTZ.dat           | 6 +++---
 static/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat         | 6 +++---
 static/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat        | 6 +++---
 static/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat     | 2 +-
 static/data/abs/formamide_TBE(FC)_aug-cc-pVTZ.dat        | 6 +++---
 static/data/abs/formamide_TBE_CBS.dat                    | 6 +++---
 static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat          | 4 ++--
 static/data/abs/formamide_exp.dat                        | 6 +++---
 static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat    | 2 +-
 static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat   | 2 +-
 static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat   | 2 +-
 static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat   | 2 +-
 static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat | 2 +-
 static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat       | 2 +-
 static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat       | 2 +-
 static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat   | 2 +-
 static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat     | 2 +-
 static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat     | 2 +-
 static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat     | 2 +-
 static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat     | 2 +-
 33 files changed, 71 insertions(+), 71 deletions(-)

diff --git a/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat
index cf2571f9..3d0786dd 100644
--- a/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat
+++ b/static/data/abs/formamide_ADC(2)_aug-cc-pVTZ.dat
@@ -9,8 +9,8 @@
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    5.45          _              _            false
-  1       1      A_1       1       1     A^\prime     (\mathrm{R};n \rightarrow 3s)           6.26          _              _            false
-  1       1      A_1       2       1     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  7.39          _              _            false
-  1       1      A_1       3       1     A^\prime     (\mathrm{R};n \rightarrow 3p)           6.83          _              _            false
+  1       1      A_1       1       1     A^\prime     (\mathrm{R};n \rightarrow 3s)           6.26          _              _            true
+  1       1      A_1       2       1     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  7.39          _              _            true
+  1       1      A_1       3       1     A^\prime     (\mathrm{R};n \rightarrow 3p)           6.83          _              _            true
   1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    5.15          _              _            false
   1       1      A_1       1       3     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  5.88          _              _            false
diff --git a/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat
index aee1ecc6..dccc8c52 100644
--- a/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat
+++ b/static/data/abs/formamide_ADC(3)_aug-cc-pVTZ.dat
@@ -9,8 +9,8 @@
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    5.75          _              _            false
-  1       1      A_1       1       1     A^\prime     (\mathrm{R};n \rightarrow 3s)           7.20          _              _            false
-  1       1      A_1       2       1     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  7.80          _              _            false
-  1       1      A_1       3       1     A^\prime     (\mathrm{R};n \rightarrow 3p)           8.12          _              _            false
+  1       1      A_1       1       1     A^\prime     (\mathrm{R};n \rightarrow 3s)           7.20          _              _            true
+  1       1      A_1       2       1     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  7.80          _              _            true
+  1       1      A_1       3       1     A^\prime     (\mathrm{R};n \rightarrow 3p)           8.12          _              _            true
   1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    5.42          _              _            false
   1       1      A_1       1       3     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  5.63          _              _            false
diff --git a/static/data/abs/formamide_CC2_aug-cc-pVTZ.dat b/static/data/abs/formamide_CC2_aug-cc-pVTZ.dat
index 4af61551..8dff350d 100644
--- a/static/data/abs/formamide_CC2_aug-cc-pVTZ.dat
+++ b/static/data/abs/formamide_CC2_aug-cc-pVTZ.dat
@@ -9,8 +9,8 @@
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    5.69          _              _            false
-  1       1      A_1       1       1     A^\prime     (\mathrm{R};n \rightarrow 3s)           6.31          _              _            false
-  1       1      A_1       2       1     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  7.55          _              _            false
-  1       1      A_1       3       1     A^\prime     (\mathrm{R};n \rightarrow 3p)           6.89          _              _            false
+  1       1      A_1       1       1     A^\prime     (\mathrm{R};n \rightarrow 3s)           6.31          _              _            true
+  1       1      A_1       2       1     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  7.55          _              _            true
+  1       1      A_1       3       1     A^\prime     (\mathrm{R};n \rightarrow 3p)           6.89          _              _            true
   1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    5.36          _              _            false
   1       1      A_1       1       3     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  5.99          _              _            false
diff --git a/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat
index 7331039d..88c2066a 100644
--- a/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat
+++ b/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat
@@ -9,8 +9,8 @@
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               5.71          _              _            false
-  1       1      A_1       1       1     A^\prime     (n \rightarrow 3s)                      6.65          _              _            false
-  1       1      A_1       2       1     A^\prime     (\pi \rightarrow \pi^\star)             7.63          _              _            false
-  1       1      A_1       3       1     A^\prime     (n \rightarrow 3p)                      7.31          _              _            false
+  1       1      A_1       1       1     A^\prime     (n \rightarrow 3s)                      6.65          _              _            true
+  1       1      A_1       2       1     A^\prime     (\pi \rightarrow \pi^\star)             7.63          _              _            true
+  1       1      A_1       3       1     A^\prime     (n \rightarrow 3p)                      7.31          _              _            true
   1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               5.42          _              _            false
   1       1      A_1       1       3     A^\prime     (\pi \rightarrow \pi^\star)             5.83          _              _            false
diff --git a/static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat
index 51424a40..26ec55eb 100644
--- a/static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat
+++ b/static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat
@@ -9,8 +9,8 @@
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               5.66          _              _            false
-  1       1      A_1       1       1     A^\prime     (n \rightarrow 3s)                      6.78          _              _            false
-  1       1      A_1       2       1     A^\prime     (\pi \rightarrow \pi^\star)             7.63          _              _            false
-  1       1      A_1       3       1     A^\prime     (n \rightarrow 3p)                      7.43          _              _            false
+  1       1      A_1       1       1     A^\prime     (n \rightarrow 3s)                      6.78          _              _            true
+  1       1      A_1       2       1     A^\prime     (\pi \rightarrow \pi^\star)             7.63          _              _            true
+  1       1      A_1       3       1     A^\prime     (n \rightarrow 3p)                      7.43          _              _            true
   1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               5.39          _              _            false
   1       1      A_1       1       3     A^\prime     (\pi \rightarrow \pi^\star)             5.83          _              _            false
diff --git a/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat
index f8182484..aa8c2a74 100644
--- a/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat
+++ b/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat
@@ -9,8 +9,8 @@
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               5.66          _              _            false
-  1       1      A_1       1       1     A^\prime     (n \rightarrow 3s)                      6.74          _              _            false
-  1       1      A_1       2       1     A^\prime     (\pi \rightarrow \pi^\star)             7.62          _              _            false
-  1       1      A_1       3       1     A^\prime     (n \rightarrow 3p)                      7.40          _              _            false
+  1       1      A_1       1       1     A^\prime     (n \rightarrow 3s)                      6.74          _              _            true
+  1       1      A_1       2       1     A^\prime     (\pi \rightarrow \pi^\star)             7.62          _              _            true
+  1       1      A_1       3       1     A^\prime     (n \rightarrow 3p)                      7.40          _              _            true
   1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               5.38          _              _            false
   1       1      A_1       1       3     A^\prime     (\pi \rightarrow \pi^\star)             5.82          _              _            false
diff --git a/static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat
index acf57988..1d649c64 100644
--- a/static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat
+++ b/static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat
@@ -9,8 +9,8 @@
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               5.64          _              _            false
-  1       1      A_1       1       1     A^\prime     (n \rightarrow 3s)                      6.79          _              _            false
-  1       1      A_1       2       1     A^\prime     (\pi \rightarrow \pi^\star)             7.63          _              _            false
-  1       1      A_1       3       1     A^\prime     (n \rightarrow 3p)                      7.43          _              _            false
+  1       1      A_1       1       1     A^\prime     (n \rightarrow 3s)                      6.79          _              _            true
+  1       1      A_1       2       1     A^\prime     (\pi \rightarrow \pi^\star)             7.63          _              _            true
+  1       1      A_1       3       1     A^\prime     (n \rightarrow 3p)                      7.43          _              _            true
   1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               5.37          _              _            false
   1       1      A_1       1       3     A^\prime     (\pi \rightarrow \pi^\star)             5.82          _              _            false
diff --git a/static/data/abs/formamide_CC3_aug-cc-pVDZ.dat b/static/data/abs/formamide_CC3_aug-cc-pVDZ.dat
index 02c435b4..97c49548 100644
--- a/static/data/abs/formamide_CC3_aug-cc-pVDZ.dat
+++ b/static/data/abs/formamide_CC3_aug-cc-pVDZ.dat
@@ -9,8 +9,8 @@
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               5.71          _              _            false
-  1       1      A_1       1       1     A^\prime     (n \rightarrow 3s)                      6.65          _              _            false
-  1       1      A_1       2       1     A^\prime     (\pi \rightarrow \pi^\star)             7.63          _              _            false
-  1       1      A_1       3       1     A^\prime     (n \rightarrow 3p)                      7.31          _              _            false
+  1       1      A_1       1       1     A^\prime     (n \rightarrow 3s)                      6.65          _              _            true
+  1       1      A_1       2       1     A^\prime     (\pi \rightarrow \pi^\star)             7.63          _              _            true
+  1       1      A_1       3       1     A^\prime     (n \rightarrow 3p)                      7.31          _              _            true
   1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               5.42          _              _            false
   1       1      A_1       1       3     A^\prime     (\pi \rightarrow \pi^\star)             5.83          _              _            false
diff --git a/static/data/abs/formamide_CC3_aug-cc-pVTZ.dat b/static/data/abs/formamide_CC3_aug-cc-pVTZ.dat
index b14505fc..a546921c 100644
--- a/static/data/abs/formamide_CC3_aug-cc-pVTZ.dat
+++ b/static/data/abs/formamide_CC3_aug-cc-pVTZ.dat
@@ -9,8 +9,8 @@
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               5.66          _              _            false
-  1       1      A_1       1       1     A^\prime     (n \rightarrow 3s)                      6.74          _              _            false
-  1       1      A_1       2       1     A^\prime     (\pi \rightarrow \pi^\star)             7.62          _              _            false
-  1       1      A_1       3       1     A^\prime     (n \rightarrow 3p)                      7.40          _              _            false
+  1       1      A_1       1       1     A^\prime     (n \rightarrow 3s)                      6.74          _              _            true
+  1       1      A_1       2       1     A^\prime     (\pi \rightarrow \pi^\star)             7.62          _              _            true
+  1       1      A_1       3       1     A^\prime     (n \rightarrow 3p)                      7.40          _              _            true
   1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               5.38          _              _            false
   1       1      A_1       1       3     A^\prime     (\pi \rightarrow \pi^\star)             5.82          _              _            false
diff --git a/static/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat
index 9229f3da..25e390e1 100644
--- a/static/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat
+++ b/static/data/abs/formamide_CCSDR(3)_aug-cc-pVTZ.dat
@@ -9,6 +9,6 @@
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    5.66          _              _            false
-  1       1      A_1       1       1     A^\prime     (\mathrm{R};n \rightarrow 3s)           6.83          _              _            false
-  1       1      A_1       2       1     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  7.44          _              _            false
-  1       1      A_1       3       1     A^\prime     (\mathrm{R};n \rightarrow 3p)           7.65          _              _            false
+  1       1      A_1       1       1     A^\prime     (\mathrm{R};n \rightarrow 3s)           6.83          _              _            true
+  1       1      A_1       2       1     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  7.44          _              _            true
+  1       1      A_1       3       1     A^\prime     (\mathrm{R};n \rightarrow 3p)           7.65          _              _            true
diff --git a/static/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat
index 1bcc2228..9eca36f1 100644
--- a/static/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat
+++ b/static/data/abs/formamide_CCSDT-3_aug-cc-pVTZ.dat
@@ -9,6 +9,6 @@
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    5.67          _              _            false
-  1       1      A_1       1       1     A^\prime     (\mathrm{R};n \rightarrow 3s)           6.83          _              _            false
-  1       1      A_1       2       1     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  7.68          _              _            false
-  1       1      A_1       3       1     A^\prime     (\mathrm{R};n \rightarrow 3p)           7.46          _              _            false
+  1       1      A_1       1       1     A^\prime     (\mathrm{R};n \rightarrow 3s)           6.83          _              _            true
+  1       1      A_1       2       1     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  7.68          _              _            true
+  1       1      A_1       3       1     A^\prime     (\mathrm{R};n \rightarrow 3p)           7.46          _              _            true
diff --git a/static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat
index 29d416f5..e04782ca 100644
--- a/static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat
+++ b/static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat
@@ -9,8 +9,8 @@
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               5.68          _              _            false
-  1       1      A_1       1       1     A^\prime     (n \rightarrow 3s)                      6.64          _              _            false
-  1       1      A_1       2       1     A^\prime     (\pi \rightarrow \pi^\star)             7.62          _              _            false
-  1       1      A_1       3       1     A^\prime     (n \rightarrow 3p)                      7.29          _              _            false
+  1       1      A_1       1       1     A^\prime     (n \rightarrow 3s)                      6.64          _              _            true
+  1       1      A_1       2       1     A^\prime     (\pi \rightarrow \pi^\star)             7.62          _              _            true
+  1       1      A_1       3       1     A^\prime     (n \rightarrow 3p)                      7.29          _              _            true
   1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               5.39          _              _            false
   1       1      A_1       1       3     A^\prime     (\pi \rightarrow \pi^\star)             5.81          _              _            false
diff --git a/static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat
index 25652118..d561dd6a 100644
--- a/static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat
+++ b/static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat
@@ -9,5 +9,5 @@
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               5.63          _              _            false
-  1       1      A_1       1       1     A^\prime     (n \rightarrow 3s)                      6.74          _              _            false
-  1       1      A_1       3       1     A^\prime     (n \rightarrow 3p)                      7.38          _              _            false
+  1       1      A_1       1       1     A^\prime     (n \rightarrow 3s)                      6.74          _              _            true
+  1       1      A_1       3       1     A^\prime     (n \rightarrow 3p)                      7.38          _              _            true
diff --git a/static/data/abs/formamide_CCSD_aug-cc-pVTZ.dat b/static/data/abs/formamide_CCSD_aug-cc-pVTZ.dat
index 060cc149..145ab13d 100644
--- a/static/data/abs/formamide_CCSD_aug-cc-pVTZ.dat
+++ b/static/data/abs/formamide_CCSD_aug-cc-pVTZ.dat
@@ -9,8 +9,8 @@
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    5.69          _              _            false
-  1       1      A_1       1       1     A^\prime     (\mathrm{R};n \rightarrow 3s)           6.99          _              _            false
-  1       1      A_1       2       1     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  7.55          _              _            false
-  1       1      A_1       3       1     A^\prime     (\mathrm{R};n \rightarrow 3p)           7.78          _              _            false
+  1       1      A_1       1       1     A^\prime     (\mathrm{R};n \rightarrow 3s)           6.99          _              _            true
+  1       1      A_1       2       1     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  7.55          _              _            true
+  1       1      A_1       3       1     A^\prime     (\mathrm{R};n \rightarrow 3p)           7.78          _              _            true
   1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    5.36          _              _            false
   1       1      A_1       1       3     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  5.77          _              _            false
diff --git a/static/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat
index 6e078446..71c620ec 100644
--- a/static/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat
+++ b/static/data/abs/formamide_CIS(D)_aug-cc-pVTZ.dat
@@ -9,8 +9,8 @@
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    5.58          _              _            false
-  1       1      A_1       1       1     A^\prime     (\mathrm{R};n \rightarrow 3s)           6.82          _              _            false
-  1       1      A_1       2       1     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  6.84          _              _            false
-  1       1      A_1       3       1     A^\prime     (\mathrm{R};n \rightarrow 3p)           6.89          _              _            false
+  1       1      A_1       1       1     A^\prime     (\mathrm{R};n \rightarrow 3s)           6.82          _              _            true
+  1       1      A_1       2       1     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  6.84          _              _            true
+  1       1      A_1       3       1     A^\prime     (\mathrm{R};n \rightarrow 3p)           6.89          _              _            true
   1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    5.31          _              _            false
   1       1      A_1       1       3     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  6.07          _              _            false
diff --git a/static/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat
index 2e140cea..7976d831 100644
--- a/static/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat
+++ b/static/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat
@@ -9,8 +9,8 @@
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    5.45          _              _            false
-  1       1      A_1       1       1     A^\prime     (\mathrm{R};n \rightarrow 3s)           6.26          _              _            false
-  1       1      A_1       2       1     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  7.39          _              _            false
-  1       1      A_1       3       1     A^\prime     (\mathrm{R};n \rightarrow 3p)           6.83          _              _            false
+  1       1      A_1       1       1     A^\prime     (\mathrm{R};n \rightarrow 3s)           6.26          _              _            true
+  1       1      A_1       2       1     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  7.39          _              _            true
+  1       1      A_1       3       1     A^\prime     (\mathrm{R};n \rightarrow 3p)           6.83          _              _            true
   1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    5.15          _              _            false
   1       1      A_1       1       3     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  5.88          _              _            false
diff --git a/static/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat
index 3b4813e4..a1312e3d 100644
--- a/static/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat
+++ b/static/data/abs/formamide_STEOM-CCSD_aug-cc-pVTZ.dat
@@ -9,6 +9,6 @@
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    5.72          _              _            false
-  1       1      A_1       1       1     A^\prime     (\mathrm{R};n \rightarrow 3s)           6.94          _              _            false
+  1       1      A_1       1       1     A^\prime     (\mathrm{R};n \rightarrow 3s)           6.94          _              _            true
   1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    5.29          _              _            false
   1       1      A_1       1       3     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  5.74          _              _            false
diff --git a/static/data/abs/formamide_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/formamide_TBE(FC)_aug-cc-pVTZ.dat
index 3d445e8f..6c58c217 100644
--- a/static/data/abs/formamide_TBE(FC)_aug-cc-pVTZ.dat
+++ b/static/data/abs/formamide_TBE(FC)_aug-cc-pVTZ.dat
@@ -9,8 +9,8 @@
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    5.65          90.8           0.000        false
-  1       1      A_1       1       1     A^\prime     (\mathrm{R};n \rightarrow 3s)           6.77          88.6           0.001        false
-  1       1      A_1       2       1     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  7.63          89.3           0.251        false
-  1       1      A_1       3       1     A^\prime     (\mathrm{R};n \rightarrow 3p)           7.38          89.6           0.111        false
+  1       1      A_1       1       1     A^\prime     (\mathrm{R};n \rightarrow 3s)           6.77          88.6           0.001        true
+  1       1      A_1       2       1     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  7.63          89.3           0.251        true
+  1       1      A_1       3       1     A^\prime     (\mathrm{R};n \rightarrow 3p)           7.38          89.6           0.111        true
   1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    5.38          97.7           _            false
   1       1      A_1       1       3     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  5.81          98.2           _            false
diff --git a/static/data/abs/formamide_TBE_CBS.dat b/static/data/abs/formamide_TBE_CBS.dat
index c87c52f2..5249bd52 100644
--- a/static/data/abs/formamide_TBE_CBS.dat
+++ b/static/data/abs/formamide_TBE_CBS.dat
@@ -9,8 +9,8 @@
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    5.63          90.8           0.000        false
-  1       1      A_1       1       1     A^\prime     (\mathrm{R};n \rightarrow 3s)           6.81          88.6           0.001        false
-  1       1      A_1       2       1     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  7.64          89.3           0.251        false
-  1       1      A_1       3       1     A^\prime     (\mathrm{R};n \rightarrow 3p)           7.41          89.6           0.111        false
+  1       1      A_1       1       1     A^\prime     (\mathrm{R};n \rightarrow 3s)           6.81          88.6           0.001        true
+  1       1      A_1       2       1     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  7.64          89.3           0.251        true
+  1       1      A_1       3       1     A^\prime     (\mathrm{R};n \rightarrow 3p)           7.41          89.6           0.111        true
   1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    5.37          97.7           _            false
   1       1      A_1       1       3     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  5.81          98.2           _            false
diff --git a/static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat b/static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat
index b29fbf40..658977c3 100644
--- a/static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat
+++ b/static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat
@@ -9,7 +9,7 @@
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               5.70          _              _            false
-  1       1      A_1       1       1     A^\prime     (n \rightarrow 3s)                      6.67          _              _            false
-  1       1      A_1       2       1     A^\prime     (\pi \rightarrow \pi^\star)             7.64          _              _            false
+  1       1      A_1       1       1     A^\prime     (n \rightarrow 3s)                      6.67          _              _            true
+  1       1      A_1       2       1     A^\prime     (\pi \rightarrow \pi^\star)             7.64          _              _            true
   1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               5.42          _              _            false
   1       1      A_1       1       3     A^\prime     (\pi \rightarrow \pi^\star)             5.82          _              _            false
diff --git a/static/data/abs/formamide_exp.dat b/static/data/abs/formamide_exp.dat
index d6741c06..51e572dd 100644
--- a/static/data/abs/formamide_exp.dat
+++ b/static/data/abs/formamide_exp.dat
@@ -9,8 +9,8 @@
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               5.8           _              _            false
-  1       1      A_1       1       1     A^\prime     (n \rightarrow 3s)                      6.35          _              _            false
-  1       1      A_1       2       1     A^\prime     (\pi \rightarrow \pi^\star)             7.37          _              _            false
-  1       1      A_1       3       1     A^\prime     (n \rightarrow 3p)                      7.73          _              _            false
+  1       1      A_1       1       1     A^\prime     (n \rightarrow 3s)                      6.35          _              _            true
+  1       1      A_1       2       1     A^\prime     (\pi \rightarrow \pi^\star)             7.37          _              _            true
+  1       1      A_1       3       1     A^\prime     (n \rightarrow 3p)                      7.73          _              _            true
   1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               5.2           _              _            false
   1       1      A_1       1       3     A^\prime     (\pi \rightarrow \pi^\star)             6            _              _            true
diff --git a/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat
index 6cfd28a4..078c8472 100644
--- a/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat
+++ b/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat
@@ -9,7 +9,7 @@
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    1.72          _              _            false
-  1       1      A_1       1       1     A^\prime     (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star) 3.00          _              _            false
+  1       1      A_1       1       1     A^\prime     (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star) 3.00          _              _            true
   1       1      A_1       2       1     A^\prime     (\mathrm{R};n \rightarrow 3s/3p)        6.48          _              _            false
   1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    0.84          _              _            false
   1       1      A_1       1       3     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  5.04          _              _            false
diff --git a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat
index 676cac04..ef8905fe 100644
--- a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat
+++ b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat
@@ -9,7 +9,7 @@
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               2.00          _              _            false
-  1       1      A_1       1       1     A^\prime     (n,n \rightarrow \pi^\star,\pi^\star)   5.75          _              _            false
+  1       1      A_1       1       1     A^\prime     (n,n \rightarrow \pi^\star,\pi^\star)   5.75          _              _            true
   1       1      A_1       2       1     A^\prime     (n \rightarrow 3s/3p)                   6.20          _              _            false
   1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               1.13          _              _            false
   1       1      A_1       1       3     A^\prime     (\pi \rightarrow \pi^\star)             5.54          _              _            false
diff --git a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat
index e5013157..10d615c4 100644
--- a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat
+++ b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat
@@ -9,7 +9,7 @@
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               1.96          _              _            false
-  1       1      A_1       1       1     A^\prime     (n,n \rightarrow \pi^\star,\pi^\star)   5.74          _              _            false
+  1       1      A_1       1       1     A^\prime     (n,n \rightarrow \pi^\star,\pi^\star)   5.74          _              _            true
   1       1      A_1       2       1     A^\prime     (n \rightarrow 3s/3p)                   6.35          _              _            false
   1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               1.15          _              _            false
   1       1      A_1       1       3     A^\prime     (\pi \rightarrow \pi^\star)             5.52          _              _            false
diff --git a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat
index 890c3789..56c30a42 100644
--- a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat
+++ b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat
@@ -9,7 +9,7 @@
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               1.96          _              _            false
-  1       1      A_1       1       1     A^\prime     (n,n \rightarrow \pi^\star,\pi^\star)   5.76          _              _            false
+  1       1      A_1       1       1     A^\prime     (n,n \rightarrow \pi^\star,\pi^\star)   5.76          _              _            true
   1       1      A_1       2       1     A^\prime     (n \rightarrow 3s/3p)                   6.31          _              _            false
   1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               1.14          _              _            false
   1       1      A_1       1       3     A^\prime     (\pi \rightarrow \pi^\star)             5.51          _              _            false
diff --git a/static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat
index cfc4a67b..de13df1e 100644
--- a/static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat
+++ b/static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat
@@ -9,7 +9,7 @@
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               1.96          _              _            false
-  1       1      A_1       1       1     A^\prime     (n,n \rightarrow \pi^\star,\pi^\star)   5.73          _              _            false
+  1       1      A_1       1       1     A^\prime     (n,n \rightarrow \pi^\star,\pi^\star)   5.73          _              _            true
   1       1      A_1       2       1     A^\prime     (n \rightarrow 3s/3p)                   6.36          _              _            false
   1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               1.14          _              _            false
   1       1      A_1       1       3     A^\prime     (\pi \rightarrow \pi^\star)             5.52          _              _            false
diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat
index e8852b53..642ecc91 100644
--- a/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat
+++ b/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat
@@ -9,7 +9,7 @@
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               2.00          _              _            false
-  1       1      A_1       1       1     A^\prime     (n,n \rightarrow \pi^\star,\pi^\star)   5.75          _              _            false
+  1       1      A_1       1       1     A^\prime     (n,n \rightarrow \pi^\star,\pi^\star)   5.75          _              _            true
   1       1      A_1       2       1     A^\prime     (n \rightarrow 3s/3p)                   6.20          _              _            false
   1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               1.13          _              _            false
   1       1      A_1       1       3     A^\prime     (\pi \rightarrow \pi^\star)             5.54          _              _            false
diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat
index ce3df8aa..9706f356 100644
--- a/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat
+++ b/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat
@@ -9,7 +9,7 @@
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               1.96          _              _            false
-  1       1      A_1       1       1     A^\prime     (n,n \rightarrow \pi^\star,\pi^\star)   5.76          _              _            false
+  1       1      A_1       1       1     A^\prime     (n,n \rightarrow \pi^\star,\pi^\star)   5.76          _              _            true
   1       1      A_1       2       1     A^\prime     (n \rightarrow 3s/3p)                   6.31          _              _            false
   1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               1.14          _              _            false
   1       1      A_1       1       3     A^\prime     (\pi \rightarrow \pi^\star)             5.51          _              _            false
diff --git a/static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat
index 9789bae7..44eea46b 100644
--- a/static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat
+++ b/static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat
@@ -9,5 +9,5 @@
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    1.96          _              _            false
-  1       1      A_1       1       1     A^\prime     (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star) 6.02          _              _            false
+  1       1      A_1       1       1     A^\prime     (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star) 6.02          _              _            true
   1       1      A_1       2       1     A^\prime     (\mathrm{R};n \rightarrow 3s/3p)        6.38          _              _            false
diff --git a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat
index c60b6f75..8684f5f0 100644
--- a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat
+++ b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat
@@ -9,7 +9,7 @@
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               1.98          _              _            false
-  1       1      A_1       1       1     A^\prime     (n,n \rightarrow \pi^\star,\pi^\star)   5.26          _              _            false
+  1       1      A_1       1       1     A^\prime     (n,n \rightarrow \pi^\star,\pi^\star)   5.26          _              _            true
   1       1      A_1       2       1     A^\prime     (n \rightarrow 3s/3p)                   6.19          _              _            false
   1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               1.12          _              _            false
   1       1      A_1       1       3     A^\prime     (\pi \rightarrow \pi^\star)             5.54          _              _            false
diff --git a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat
index baa56ec5..d236c5bb 100644
--- a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat
+++ b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat
@@ -9,6 +9,6 @@
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               1.95          _              _            false
-  1       1      A_1       1       1     A^\prime     (n,n \rightarrow \pi^\star,\pi^\star)   5.29          _              _            false
+  1       1      A_1       1       1     A^\prime     (n,n \rightarrow \pi^\star,\pi^\star)   5.29          _              _            true
   1       1      A_1       2       1     A^\prime     (n \rightarrow 3s/3p)                   6.30          _              _            false
   1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               1.13          _              _            false
diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat
index bbd86751..3d368c22 100644
--- a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat
+++ b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat
@@ -9,7 +9,7 @@
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               1.99          _              _            false
-  1       1      A_1       1       1     A^\prime     (n,n \rightarrow \pi^\star,\pi^\star)   4.81          _              _            false
+  1       1      A_1       1       1     A^\prime     (n,n \rightarrow \pi^\star,\pi^\star)   4.81          _              _            true
   1       1      A_1       2       1     A^\prime     (n \rightarrow 3s/3p)                   6.29          _              _            false
   1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               1.15          _              _            false
   1       1      A_1       1       3     A^\prime     (\pi \rightarrow \pi^\star)             5.56          _              _            false
diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat
index 41624c82..85779ecc 100644
--- a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat
+++ b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat
@@ -9,7 +9,7 @@
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A^{\prime\prime} (n \rightarrow \pi^\star)               2.0           _              _            false
-  1       1      A_1       1       1     A^\prime     (n,n \rightarrow \pi^\star,\pi^\star)   4.72          _              _            false
+  1       1      A_1       1       1     A^\prime     (n,n \rightarrow \pi^\star,\pi^\star)   4.72          _              _            true
   1       1      A_1       2       1     A^\prime     (n \rightarrow 3s/3p)                   6.4           _              _            false
   1       1      A_1       1       3     A^{\prime\prime} (n \rightarrow \pi^\star)               1.16          _              _            false
   1       1      A_1       1       3     A^\prime     (\pi \rightarrow \pi^\star)             5.60          _              _            false

From 91781b1c1dbfe2c7cc1f8d842abf5f0235cccf7d Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= <mveril@irsamc.ups-tlse.fr>
Date: Wed, 11 Mar 2020 10:52:16 +0100
Subject: [PATCH 10/26] Fix number for nitrosomethane CC3 6-31+G(d)

---
 static/data/abs/nitrosomethane_CC3_6-31+G(d).dat | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/static/data/abs/nitrosomethane_CC3_6-31+G(d).dat b/static/data/abs/nitrosomethane_CC3_6-31+G(d).dat
index faff35c8..c9048b14 100644
--- a/static/data/abs/nitrosomethane_CC3_6-31+G(d).dat
+++ b/static/data/abs/nitrosomethane_CC3_6-31+G(d).dat
@@ -9,6 +9,6 @@
 #######################  #######################  ########################################  ############# ####### ################### ##############
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    2.02          _              _            false
-  1       1      A_1       1       1     A^\prime     (\mathrm{R};n \rightarrow 3s/3p)        6.49          _              _            false
+  1       1      A_1       2       1     A^\prime     (\mathrm{R};n \rightarrow 3s/3p)        6.49          _              _            false
   1       1      A_1       1       3     A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star)    1.14          _              _            false
   1       1      A_1       1       3     A^\prime     (\mathrm{V};\pi \rightarrow \pi^\star)  5.55          _              _            false

From df21468622fc01036ddc31f2be0be35327c34600 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= <mveril@irsamc.ups-tlse.fr>
Date: Sat, 14 Mar 2020 17:29:47 +0100
Subject: [PATCH 11/26] Add assertions

---
 static/js/data.js | 13 +++++++++++++
 1 file changed, 13 insertions(+)

diff --git a/static/js/data.js b/static/js/data.js
index 50413b08..dbee3d55 100644
--- a/static/js/data.js
+++ b/static/js/data.js
@@ -235,6 +235,7 @@ class dataFileBase {
         return (JSON.stringify(e.initial)===JSON.stringify(ex.initial)) && (JSON.stringify(e.final)===JSON.stringify(ex.final))
       })
       if(ex2!==undefined){
+        console.assert(ex.type==0 || (ex2.type^(excitationTypes.RYDBERG | excitationTypes.VALENCE)==ex.type^(excitationTypes.RYDBERG | excitationTypes.VALENCE)),"Excitation type error",[ex,ex2,data.sourceFile])
         ex.type=ex2.type
       }
     }
@@ -326,6 +327,18 @@ class dataFileBase {
         }
       }
     }
+    var stfy=dat.excitations.map(e=>JSON.stringify([e.initial,e.final]))
+    var double=[]
+    stfy.forEach(function(element, i) { 
+      // Find if there is a duplicate or not
+      if (stfy.indexOf(element, i + 1) >= 0) {        
+        // Find if the element is already in the result array or not
+        if (result.indexOf(element) === -1) {
+          double.push(dat.excitations[i])
+        }
+      }
+    });
+    console.assert(double.length===0,"Double found",double,dat.sourceFile)
     return dat
   }
 }

From b726587820c2aae0a7ab70eebfde755fce61d926 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= <mveril@irsamc.ups-tlse.fr>
Date: Sat, 14 Mar 2020 17:46:12 +0100
Subject: [PATCH 12/26] Don't use array for the value of sdatdic

---
 content/multipledataset.html | 3 +--
 1 file changed, 1 insertion(+), 2 deletions(-)

diff --git a/content/multipledataset.html b/content/multipledataset.html
index 35fa81db..830c913d 100644
--- a/content/multipledataset.html
+++ b/content/multipledataset.html
@@ -224,9 +224,8 @@ draft: false
         const keydic = sdatdic.get(key)
         if ((!exc.isUnsafe || window.filterParams[0]) && ((exc.type & window.filterParams[1]) !== 0) && ((exc.VertExcitationKind & window.filterParams[2]) !== 0)) {
           if (!(keydic.has(key2))) {
-            keydic.set(key2, [])
+            keydic.set(key2,exc.value)
           }
-          keydic.get(key2).push(exc.value)
         }
       }
     }

From 66e47a46ee982f858923db7e66f526a214eea18c Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= <mveril@irsamc.ups-tlse.fr>
Date: Sun, 15 Mar 2020 17:49:22 +0100
Subject: [PATCH 13/26] Fix FC

---
 static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat        | 2 +-
 static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat        | 2 +-
 static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat        | 2 +-
 static/data/abs/acetylene_CC3(FC)_aug-cc-pVDZ.dat           | 2 +-
 static/data/abs/acetylene_CC3(FC)_aug-cc-pVQZ.dat           | 2 +-
 static/data/abs/acetylene_CC3(FC)_aug-cc-pVTZ.dat           | 2 +-
 static/data/abs/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat         | 2 +-
 static/data/abs/ammonia_CC3(FC)_aug-cc-pVDZ.dat             | 2 +-
 static/data/abs/ammonia_CC3(FC)_aug-cc-pVQZ.dat             | 2 +-
 static/data/abs/ammonia_CC3(FC)_aug-cc-pVTZ.dat             | 2 +-
 static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVQZ.dat           | 2 +-
 static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVTZ.dat           | 2 +-
 static/data/abs/ammonia_CC3(FC)_t-aug-cc-pVQZ.dat           | 2 +-
 static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat     | 2 +-
 static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat     | 2 +-
 static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat     | 2 +-
 static/data/abs/carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat   | 2 +-
 static/data/abs/carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat   | 2 +-
 static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVDZ.dat        | 2 +-
 static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVQZ.dat        | 2 +-
 static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVTZ.dat        | 2 +-
 static/data/abs/diazomethane_CC3(FC)_aug-cc-pVDZ.dat        | 2 +-
 static/data/abs/diazomethane_CC3(FC)_aug-cc-pVQZ.dat        | 2 +-
 static/data/abs/diazomethane_CC3(FC)_aug-cc-pVTZ.dat        | 2 +-
 static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat          | 2 +-
 static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat          | 2 +-
 static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat          | 2 +-
 static/data/abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat        | 2 +-
 static/data/abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat        | 2 +-
 static/data/abs/ethylene_CC3(FC)_aug-cc-pVDZ.dat            | 2 +-
 static/data/abs/ethylene_CC3(FC)_aug-cc-pVQZ.dat            | 2 +-
 static/data/abs/ethylene_CC3(FC)_aug-cc-pVTZ.dat            | 2 +-
 static/data/abs/ethylene_CC3(FC)_d-aug-cc-pVQZ.dat          | 2 +-
 static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat        | 2 +-
 static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat        | 2 +-
 static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat        | 2 +-
 static/data/abs/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat      | 2 +-
 static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat           | 2 +-
 static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat           | 2 +-
 static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat           | 2 +-
 static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVDZ.dat   | 2 +-
 static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVQZ.dat   | 2 +-
 static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVTZ.dat   | 2 +-
 static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +-
 static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVTZ.dat | 2 +-
 static/data/abs/hydrogen_chloride_CC3(FC)_t-aug-cc-pVQZ.dat | 2 +-
 static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVDZ.dat    | 2 +-
 static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVQZ.dat    | 2 +-
 static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVTZ.dat    | 2 +-
 static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVQZ.dat  | 2 +-
 static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVTZ.dat  | 2 +-
 static/data/abs/hydrogen_sulfide_CC3(FC)_t-aug-cc-pVQZ.dat  | 2 +-
 static/data/abs/ketene_CC3(FC)_aug-cc-pVDZ.dat              | 2 +-
 static/data/abs/ketene_CC3(FC)_aug-cc-pVQZ.dat              | 2 +-
 static/data/abs/ketene_CC3(FC)_aug-cc-pVTZ.dat              | 2 +-
 static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat         | 2 +-
 static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat         | 2 +-
 static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat         | 2 +-
 static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat       | 2 +-
 static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat      | 2 +-
 static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat      | 2 +-
 static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat      | 2 +-
 static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat    | 2 +-
 static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat    | 2 +-
 static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat    | 2 +-
 static/data/abs/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat  | 2 +-
 static/data/abs/water_CC3(FC)_aug-cc-pVDZ.dat               | 2 +-
 static/data/abs/water_CC3(FC)_aug-cc-pVQZ.dat               | 2 +-
 static/data/abs/water_CC3(FC)_aug-cc-pVTZ.dat               | 2 +-
 static/data/abs/water_CC3(FC)_d-aug-cc-pVQZ.dat             | 2 +-
 static/data/abs/water_CC3(FC)_d-aug-cc-pVTZ.dat             | 2 +-
 static/data/abs/water_CC3(FC)_t-aug-cc-pVQZ.dat             | 2 +-
 static/data/fluo/acetylene_CC3(FC)_aug-cc-pVDZ.dat          | 2 +-
 static/data/fluo/acetylene_CC3(FC)_aug-cc-pVQZ.dat          | 2 +-
 static/data/fluo/acetylene_CC3(FC)_aug-cc-pVTZ.dat          | 2 +-
 static/data/fluo/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat        | 2 +-
 static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat       | 2 +-
 static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat       | 2 +-
 static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat       | 2 +-
 static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat       | 2 +-
 static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat       | 2 +-
 static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat       | 2 +-
 static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat     | 2 +-
 static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat             | 2 +-
 static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat             | 2 +-
 static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat             | 2 +-
 static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat     | 2 +-
 static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat     | 2 +-
 static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat     | 2 +-
 static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat   | 2 +-
 static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat   | 2 +-
 static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat   | 2 +-
 static/data/fluo/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat | 2 +-
 93 files changed, 93 insertions(+), 93 deletions(-)

diff --git a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat
index b4484fbc..adafd1ce 100644
--- a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat
+++ b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Acetaldehyde
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVDZ
+# method   : CC3(FC),aug-cc-pVDZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat
index aad313dd..209351ae 100644
--- a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat
+++ b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Acetaldehyde
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVQZ
+# method   : CC3(FC),aug-cc-pVQZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat
index b74ceb39..f2b539d6 100644
--- a/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat
+++ b/static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Acetaldehyde
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVTZ
+# method   : CC3(FC),aug-cc-pVTZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/acetylene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/acetylene_CC3(FC)_aug-cc-pVDZ.dat
index 24bab4cf..9deeb082 100644
--- a/static/data/abs/acetylene_CC3(FC)_aug-cc-pVDZ.dat
+++ b/static/data/abs/acetylene_CC3(FC)_aug-cc-pVDZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Acetylene
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVDZ
+# method   : CC3(FC),aug-cc-pVDZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/acetylene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/acetylene_CC3(FC)_aug-cc-pVQZ.dat
index 4c0adaaf..9e0eb604 100644
--- a/static/data/abs/acetylene_CC3(FC)_aug-cc-pVQZ.dat
+++ b/static/data/abs/acetylene_CC3(FC)_aug-cc-pVQZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Acetylene
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVQZ
+# method   : CC3(FC),aug-cc-pVQZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/acetylene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CC3(FC)_aug-cc-pVTZ.dat
index fc3dc8eb..f31218f1 100644
--- a/static/data/abs/acetylene_CC3(FC)_aug-cc-pVTZ.dat
+++ b/static/data/abs/acetylene_CC3(FC)_aug-cc-pVTZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Acetylene
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVTZ
+# method   : CC3(FC),aug-cc-pVTZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat
index 02e9d05f..f60230e9 100644
--- a/static/data/abs/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat
+++ b/static/data/abs/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Acetylene
 # Comment  : 
 # code     : Dalton
-# method   : CC3,d-aug-cc-pVQZ
+# method   : CC3(FC),d-aug-cc-pVQZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/ammonia_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/ammonia_CC3(FC)_aug-cc-pVDZ.dat
index 05c3f56a..dd45a4ba 100644
--- a/static/data/abs/ammonia_CC3(FC)_aug-cc-pVDZ.dat
+++ b/static/data/abs/ammonia_CC3(FC)_aug-cc-pVDZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Ammonia
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVDZ
+# method   : CC3(FC),aug-cc-pVDZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/ammonia_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3(FC)_aug-cc-pVQZ.dat
index 784e55f0..771d1ba0 100644
--- a/static/data/abs/ammonia_CC3(FC)_aug-cc-pVQZ.dat
+++ b/static/data/abs/ammonia_CC3(FC)_aug-cc-pVQZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Ammonia
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVQZ
+# method   : CC3(FC),aug-cc-pVQZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/ammonia_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CC3(FC)_aug-cc-pVTZ.dat
index 4fa493d7..06c1406d 100644
--- a/static/data/abs/ammonia_CC3(FC)_aug-cc-pVTZ.dat
+++ b/static/data/abs/ammonia_CC3(FC)_aug-cc-pVTZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Ammonia
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVTZ
+# method   : CC3(FC),aug-cc-pVTZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVQZ.dat
index 318d3404..1cb04c57 100644
--- a/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVQZ.dat
+++ b/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVQZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Ammonia
 # Comment  : 
 # code     : Dalton
-# method   : CC3,d-aug-cc-pVQZ
+# method   : CC3(FC),d-aug-cc-pVQZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVTZ.dat b/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVTZ.dat
index a4361fa4..d882ac69 100644
--- a/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVTZ.dat
+++ b/static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVTZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Ammonia
 # Comment  : 
 # code     : Dalton
-# method   : CC3,d-aug-cc-pVTZ
+# method   : CC3(FC),d-aug-cc-pVTZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/ammonia_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/ammonia_CC3(FC)_t-aug-cc-pVQZ.dat
index ac24d24f..5188d466 100644
--- a/static/data/abs/ammonia_CC3(FC)_t-aug-cc-pVQZ.dat
+++ b/static/data/abs/ammonia_CC3(FC)_t-aug-cc-pVQZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Ammonia
 # Comment  : 
 # code     : Dalton
-# method   : CC3,t-aug-cc-pVQZ
+# method   : CC3(FC),t-aug-cc-pVQZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat
index 1065fc66..f5cba1e3 100644
--- a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat
+++ b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Carbon monoxide
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVDZ
+# method   : CC3(FC),aug-cc-pVDZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat
index 6b541271..9285491e 100644
--- a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat
+++ b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Carbon monoxide
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVQZ
+# method   : CC3(FC),aug-cc-pVQZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat
index f9264213..07f1ee8c 100644
--- a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat
+++ b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Carbon monoxide
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVTZ
+# method   : CC3(FC),aug-cc-pVTZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat
index 703dcfed..efc382f5 100644
--- a/static/data/abs/carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat
+++ b/static/data/abs/carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Carbon monoxide
 # Comment  : 
 # code     : Dalton
-# method   : CC3,d-aug-cc-pVQZ
+# method   : CC3(FC),d-aug-cc-pVQZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat
index 72cce780..404be66c 100644
--- a/static/data/abs/carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat
+++ b/static/data/abs/carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Carbon monoxide
 # Comment  : 
 # code     : Dalton
-# method   : CC3,t-aug-cc-pVQZ
+# method   : CC3(FC),t-aug-cc-pVQZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVDZ.dat
index d0a8f32b..3a5c53e6 100644
--- a/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVDZ.dat
+++ b/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVDZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Cyclopropene
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVDZ
+# method   : CC3(FC),aug-cc-pVDZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVQZ.dat
index f254c0a9..97086667 100644
--- a/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVQZ.dat
+++ b/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVQZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Cyclopropene
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVQZ
+# method   : CC3(FC),aug-cc-pVQZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVTZ.dat
index ff722895..950ba44e 100644
--- a/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVTZ.dat
+++ b/static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVTZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Cyclopropene
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVTZ
+# method   : CC3(FC),aug-cc-pVTZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVDZ.dat
index ee6688ec..8014df53 100644
--- a/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVDZ.dat
+++ b/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVDZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Diazomethane
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVDZ
+# method   : CC3(FC),aug-cc-pVDZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVQZ.dat
index 76815bd1..d9cad707 100644
--- a/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVQZ.dat
+++ b/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVQZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Diazomethane
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVQZ
+# method   : CC3(FC),aug-cc-pVQZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVTZ.dat
index 72250b04..b722a23c 100644
--- a/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVTZ.dat
+++ b/static/data/abs/diazomethane_CC3(FC)_aug-cc-pVTZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Diazomethane
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVTZ
+# method   : CC3(FC),aug-cc-pVTZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat
index ee4a4cc0..bf8081ae 100644
--- a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat
+++ b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Dinitrogen
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVDZ
+# method   : CC3(FC),aug-cc-pVDZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat
index 494f89db..c918bcb5 100644
--- a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat
+++ b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Dinitrogen
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVQZ
+# method   : CC3(FC),aug-cc-pVQZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat
index 4aa92d7e..3a7e9e86 100644
--- a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat
+++ b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Dinitrogen
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVTZ
+# method   : CC3(FC),aug-cc-pVTZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat
index d858969e..f826bb69 100644
--- a/static/data/abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat
+++ b/static/data/abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Dinitrogen
 # Comment  : 
 # code     : Dalton
-# method   : CC3,d-aug-cc-pVQZ
+# method   : CC3(FC),d-aug-cc-pVQZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat
index e379ab26..827dfb5f 100644
--- a/static/data/abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat
+++ b/static/data/abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Dinitrogen
 # Comment  : 
 # code     : Dalton
-# method   : CC3,t-aug-cc-pVQZ
+# method   : CC3(FC),t-aug-cc-pVQZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/ethylene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/ethylene_CC3(FC)_aug-cc-pVDZ.dat
index 242c349e..6633dad3 100644
--- a/static/data/abs/ethylene_CC3(FC)_aug-cc-pVDZ.dat
+++ b/static/data/abs/ethylene_CC3(FC)_aug-cc-pVDZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Ethylene
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVDZ
+# method   : CC3(FC),aug-cc-pVDZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/ethylene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/ethylene_CC3(FC)_aug-cc-pVQZ.dat
index 409bfd63..a640d531 100644
--- a/static/data/abs/ethylene_CC3(FC)_aug-cc-pVQZ.dat
+++ b/static/data/abs/ethylene_CC3(FC)_aug-cc-pVQZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Ethylene
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVQZ
+# method   : CC3(FC),aug-cc-pVQZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/ethylene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CC3(FC)_aug-cc-pVTZ.dat
index dd331661..8e87183c 100644
--- a/static/data/abs/ethylene_CC3(FC)_aug-cc-pVTZ.dat
+++ b/static/data/abs/ethylene_CC3(FC)_aug-cc-pVTZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Ethylene
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVTZ
+# method   : CC3(FC),aug-cc-pVTZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/ethylene_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/ethylene_CC3(FC)_d-aug-cc-pVQZ.dat
index 57ea9088..177914dc 100644
--- a/static/data/abs/ethylene_CC3(FC)_d-aug-cc-pVQZ.dat
+++ b/static/data/abs/ethylene_CC3(FC)_d-aug-cc-pVQZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Ethylene
 # Comment  : 
 # code     : Dalton
-# method   : CC3,d-aug-cc-pVQZ
+# method   : CC3(FC),d-aug-cc-pVQZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat
index 61454bf6..e43ba96e 100644
--- a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat
+++ b/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Formaldehyde
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVDZ
+# method   : CC3(FC),aug-cc-pVDZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat
index 48b05f14..5bb4d468 100644
--- a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat
+++ b/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Formaldehyde
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVQZ
+# method   : CC3(FC),aug-cc-pVQZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat
index 338c8e84..a15245cf 100644
--- a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat
+++ b/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Formaldehyde
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVTZ
+# method   : CC3(FC),aug-cc-pVTZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat
index 37902085..a557e179 100644
--- a/static/data/abs/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat
+++ b/static/data/abs/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Formaldehyde
 # Comment  : 
 # code     : Dalton
-# method   : CC3,d-aug-cc-pVQZ
+# method   : CC3(FC),d-aug-cc-pVQZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat
index 88c2066a..97663a8e 100644
--- a/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat
+++ b/static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Formamide
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVDZ
+# method   : CC3(FC),aug-cc-pVDZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat
index 26ec55eb..27216502 100644
--- a/static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat
+++ b/static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Formamide
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVQZ
+# method   : CC3(FC),aug-cc-pVQZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat
index aa8c2a74..f3e68a24 100644
--- a/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat
+++ b/static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Formamide
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVTZ
+# method   : CC3(FC),aug-cc-pVTZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVDZ.dat
index 45309a0c..e4aa93f7 100644
--- a/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVDZ.dat
+++ b/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVDZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Hydrogen chloride
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVDZ
+# method   : CC3(FC),aug-cc-pVDZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVQZ.dat
index 2d11d5b9..e470d407 100644
--- a/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVQZ.dat
+++ b/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVQZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Hydrogen chloride
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVQZ
+# method   : CC3(FC),aug-cc-pVQZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVTZ.dat
index 00b5101b..64432db0 100644
--- a/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVTZ.dat
+++ b/static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVTZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Hydrogen chloride
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVTZ
+# method   : CC3(FC),aug-cc-pVTZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVQZ.dat
index a63427e5..f5f9238f 100644
--- a/static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVQZ.dat
+++ b/static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVQZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Hydrogen chloride
 # Comment  : 
 # code     : Dalton
-# method   : CC3,d-aug-cc-pVQZ
+# method   : CC3(FC),d-aug-cc-pVQZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVTZ.dat b/static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVTZ.dat
index 3667e947..01da63da 100644
--- a/static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVTZ.dat
+++ b/static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVTZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Hydrogen chloride
 # Comment  : 
 # code     : Dalton
-# method   : CC3,d-aug-cc-pVTZ
+# method   : CC3(FC),d-aug-cc-pVTZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/hydrogen_chloride_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_chloride_CC3(FC)_t-aug-cc-pVQZ.dat
index 63b12293..be6c6fdd 100644
--- a/static/data/abs/hydrogen_chloride_CC3(FC)_t-aug-cc-pVQZ.dat
+++ b/static/data/abs/hydrogen_chloride_CC3(FC)_t-aug-cc-pVQZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Hydrogen chloride
 # Comment  : 
 # code     : Dalton
-# method   : CC3,t-aug-cc-pVQZ
+# method   : CC3(FC),t-aug-cc-pVQZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVDZ.dat
index 5a59aa4a..ef1fd7d8 100644
--- a/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVDZ.dat
+++ b/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVDZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Hydrogen sulfide
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVDZ
+# method   : CC3(FC),aug-cc-pVDZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVQZ.dat
index bb6cd28d..bcf4890d 100644
--- a/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVQZ.dat
+++ b/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVQZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Hydrogen sulfide
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVQZ
+# method   : CC3(FC),aug-cc-pVQZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVTZ.dat
index 18fbfeb8..1ff38949 100644
--- a/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVTZ.dat
+++ b/static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVTZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Hydrogen sulfide
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVTZ
+# method   : CC3(FC),aug-cc-pVTZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVQZ.dat
index 007d1d7c..a58d6fef 100644
--- a/static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVQZ.dat
+++ b/static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVQZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Hydrogen sulfide
 # Comment  : 
 # code     : Dalton
-# method   : CC3,d-aug-cc-pVQZ
+# method   : CC3(FC),d-aug-cc-pVQZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVTZ.dat b/static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVTZ.dat
index bbac16f6..9d3624de 100644
--- a/static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVTZ.dat
+++ b/static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVTZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Hydrogen sulfide
 # Comment  : 
 # code     : Dalton
-# method   : CC3,d-aug-cc-pVTZ
+# method   : CC3(FC),d-aug-cc-pVTZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/hydrogen_sulfide_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/hydrogen_sulfide_CC3(FC)_t-aug-cc-pVQZ.dat
index 4b2cd9e4..af4dec06 100644
--- a/static/data/abs/hydrogen_sulfide_CC3(FC)_t-aug-cc-pVQZ.dat
+++ b/static/data/abs/hydrogen_sulfide_CC3(FC)_t-aug-cc-pVQZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Hydrogen sulfide
 # Comment  : 
 # code     : Dalton
-# method   : CC3,t-aug-cc-pVQZ
+# method   : CC3(FC),t-aug-cc-pVQZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/ketene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/ketene_CC3(FC)_aug-cc-pVDZ.dat
index 62756e40..679ceef6 100644
--- a/static/data/abs/ketene_CC3(FC)_aug-cc-pVDZ.dat
+++ b/static/data/abs/ketene_CC3(FC)_aug-cc-pVDZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Ketene
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVDZ
+# method   : CC3(FC),aug-cc-pVDZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/ketene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/ketene_CC3(FC)_aug-cc-pVQZ.dat
index 9f0848fd..82ab4095 100644
--- a/static/data/abs/ketene_CC3(FC)_aug-cc-pVQZ.dat
+++ b/static/data/abs/ketene_CC3(FC)_aug-cc-pVQZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Ketene
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVQZ
+# method   : CC3(FC),aug-cc-pVQZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/ketene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/ketene_CC3(FC)_aug-cc-pVTZ.dat
index 40d45dfe..8f4d1753 100644
--- a/static/data/abs/ketene_CC3(FC)_aug-cc-pVTZ.dat
+++ b/static/data/abs/ketene_CC3(FC)_aug-cc-pVTZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Ketene
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVTZ
+# method   : CC3(FC),aug-cc-pVTZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat
index 6ee047e3..61d0980c 100644
--- a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat
+++ b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVDZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Methanimine
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVDZ
+# method   : CC3(FC),aug-cc-pVDZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat
index a0bcfef6..24dd00e9 100644
--- a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat
+++ b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVQZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Methanimine
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVQZ
+# method   : CC3(FC),aug-cc-pVQZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat
index dccf71dc..288ac1a3 100644
--- a/static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat
+++ b/static/data/abs/methanimine_CC3(FC)_aug-cc-pVTZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Methanimine
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVTZ
+# method   : CC3(FC),aug-cc-pVTZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat
index 8ac4714a..9bc19761 100644
--- a/static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat
+++ b/static/data/abs/methanimine_CC3(FC)_d-aug-cc-pVQZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Methanimine
 # Comment  : 
 # code     : Dalton
-# method   : CC3,d-aug-cc-pVQZ
+# method   : CC3(FC),d-aug-cc-pVQZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat
index ef8905fe..695cb911 100644
--- a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat
+++ b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Nitrosomethane
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVDZ
+# method   : CC3(FC),aug-cc-pVDZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat
index 10d615c4..5f45535f 100644
--- a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat
+++ b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Nitrosomethane
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVQZ
+# method   : CC3(FC),aug-cc-pVQZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat
index 56c30a42..f2fcccf7 100644
--- a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat
+++ b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Nitrosomethane
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVTZ
+# method   : CC3(FC),aug-cc-pVTZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat
index d4566311..17884d1b 100644
--- a/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat
+++ b/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Thioformaldehyde
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVDZ
+# method   : CC3(FC),aug-cc-pVDZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat
index 5c92127c..d75ce5cf 100644
--- a/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat
+++ b/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Thioformaldehyde
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVQZ
+# method   : CC3(FC),aug-cc-pVQZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat
index d91b3a99..7c6b2856 100644
--- a/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat
+++ b/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Thioformaldehyde
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVTZ
+# method   : CC3(FC),aug-cc-pVTZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat
index e880c266..fbea011d 100644
--- a/static/data/abs/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat
+++ b/static/data/abs/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Thioformaldehyde
 # Comment  : 
 # code     : Dalton
-# method   : CC3,d-aug-cc-pVQZ
+# method   : CC3(FC),d-aug-cc-pVQZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/water_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/water_CC3(FC)_aug-cc-pVDZ.dat
index c1829ee7..071288b3 100644
--- a/static/data/abs/water_CC3(FC)_aug-cc-pVDZ.dat
+++ b/static/data/abs/water_CC3(FC)_aug-cc-pVDZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Water
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVDZ
+# method   : CC3(FC),aug-cc-pVDZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/water_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/water_CC3(FC)_aug-cc-pVQZ.dat
index 5394b47f..4fb95520 100644
--- a/static/data/abs/water_CC3(FC)_aug-cc-pVQZ.dat
+++ b/static/data/abs/water_CC3(FC)_aug-cc-pVQZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Water
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVQZ
+# method   : CC3(FC),aug-cc-pVQZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/water_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/water_CC3(FC)_aug-cc-pVTZ.dat
index 519bffbb..09e8418b 100644
--- a/static/data/abs/water_CC3(FC)_aug-cc-pVTZ.dat
+++ b/static/data/abs/water_CC3(FC)_aug-cc-pVTZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Water
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVTZ
+# method   : CC3(FC),aug-cc-pVTZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/water_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/water_CC3(FC)_d-aug-cc-pVQZ.dat
index 08b8609f..14e96668 100644
--- a/static/data/abs/water_CC3(FC)_d-aug-cc-pVQZ.dat
+++ b/static/data/abs/water_CC3(FC)_d-aug-cc-pVQZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Water
 # Comment  : 
 # code     : Dalton
-# method   : CC3,d-aug-cc-pVQZ
+# method   : CC3(FC),d-aug-cc-pVQZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/water_CC3(FC)_d-aug-cc-pVTZ.dat b/static/data/abs/water_CC3(FC)_d-aug-cc-pVTZ.dat
index a15d5058..b918c09f 100644
--- a/static/data/abs/water_CC3(FC)_d-aug-cc-pVTZ.dat
+++ b/static/data/abs/water_CC3(FC)_d-aug-cc-pVTZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Water
 # Comment  : 
 # code     : Dalton
-# method   : CC3,d-aug-cc-pVTZ
+# method   : CC3(FC),d-aug-cc-pVTZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/abs/water_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/water_CC3(FC)_t-aug-cc-pVQZ.dat
index ed067dd3..43d91f7a 100644
--- a/static/data/abs/water_CC3(FC)_t-aug-cc-pVQZ.dat
+++ b/static/data/abs/water_CC3(FC)_t-aug-cc-pVQZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Water
 # Comment  : 
 # code     : Dalton
-# method   : CC3,t-aug-cc-pVQZ
+# method   : CC3(FC),t-aug-cc-pVQZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVDZ.dat
index edbbd969..fbb3f811 100644
--- a/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVDZ.dat
+++ b/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVDZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Acetylene
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVDZ
+# method   : CC3(FC),aug-cc-pVDZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVQZ.dat
index 2f16e626..9b473b03 100644
--- a/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVQZ.dat
+++ b/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVQZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Acetylene
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVQZ
+# method   : CC3(FC),aug-cc-pVQZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVTZ.dat
index 540996c8..1b62991f 100644
--- a/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVTZ.dat
+++ b/static/data/fluo/acetylene_CC3(FC)_aug-cc-pVTZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Acetylene
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVTZ
+# method   : CC3(FC),aug-cc-pVTZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/fluo/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/fluo/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat
index b21fddbd..3416ef6a 100644
--- a/static/data/fluo/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat
+++ b/static/data/fluo/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Acetylene
 # Comment  : 
 # code     : Dalton
-# method   : CC3,d-aug-cc-pVQZ
+# method   : CC3(FC),d-aug-cc-pVQZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat
index 452f7d10..369ab537 100644
--- a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat
+++ b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVDZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Diazomethane
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVDZ
+# method   : CC3(FC),aug-cc-pVDZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat
index 355364f4..7b24daf3 100644
--- a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat
+++ b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVQZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Diazomethane
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVQZ
+# method   : CC3(FC),aug-cc-pVQZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat
index daa6373a..e1562cb2 100644
--- a/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat
+++ b/static/data/fluo/diazomethane_CC3(FC)_aug-cc-pVTZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Diazomethane
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVTZ
+# method   : CC3(FC),aug-cc-pVTZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat
index f31b46d1..1f3e7304 100644
--- a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat
+++ b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Formaldehyde
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVDZ
+# method   : CC3(FC),aug-cc-pVDZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat
index cb0bd03e..2491bbc1 100644
--- a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat
+++ b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Formaldehyde
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVQZ
+# method   : CC3(FC),aug-cc-pVQZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat
index 46f1d0fe..feafe8cc 100644
--- a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat
+++ b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Formaldehyde
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVTZ
+# method   : CC3(FC),aug-cc-pVTZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat
index 9db060d1..2316c58a 100644
--- a/static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat
+++ b/static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Formaldehyde
 # Comment  : 
 # code     : Dalton
-# method   : CC3,d-aug-cc-pVQZ
+# method   : CC3(FC),d-aug-cc-pVQZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat
index c5e2a9b0..063ae18c 100644
--- a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat
+++ b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVDZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Ketene
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVDZ
+# method   : CC3(FC),aug-cc-pVDZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat
index 31d6d5bd..e0250a5f 100644
--- a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat
+++ b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVQZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Ketene
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVQZ
+# method   : CC3(FC),aug-cc-pVQZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat
index 6217e6f5..9d3fae71 100644
--- a/static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat
+++ b/static/data/fluo/ketene_CC3(FC)_aug-cc-pVTZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Ketene
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVTZ
+# method   : CC3(FC),aug-cc-pVTZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat
index 76ceb47b..eb3b547c 100644
--- a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat
+++ b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Nitrosomethane
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVDZ
+# method   : CC3(FC),aug-cc-pVDZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat
index 984bf229..f3334355 100644
--- a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat
+++ b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Nitrosomethane
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVQZ
+# method   : CC3(FC),aug-cc-pVQZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat
index 0ef201b8..7c2c21f0 100644
--- a/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat
+++ b/static/data/fluo/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Nitrosomethane
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVTZ
+# method   : CC3(FC),aug-cc-pVTZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat
index e66c2547..ae3999a4 100644
--- a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat
+++ b/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Thioformaldehyde
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVDZ
+# method   : CC3(FC),aug-cc-pVDZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat
index 84695a42..eb873d28 100644
--- a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat
+++ b/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Thioformaldehyde
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVQZ
+# method   : CC3(FC),aug-cc-pVQZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat
index abc054df..5937fd9f 100644
--- a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat
+++ b/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Thioformaldehyde
 # Comment  : 
 # code     : Dalton
-# method   : CC3,aug-cc-pVTZ
+# method   : CC3(FC),aug-cc-pVTZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
diff --git a/static/data/fluo/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/fluo/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat
index b8e7d3ed..836a0205 100644
--- a/static/data/fluo/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat
+++ b/static/data/fluo/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat
@@ -1,7 +1,7 @@
 # Molecule : Thioformaldehyde
 # Comment  : 
 # code     : Dalton
-# method   : CC3,d-aug-cc-pVQZ
+# method   : CC3(FC),d-aug-cc-pVQZ
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 

From 97f25af23d66664f6d5954e6d9895b9fb1d5b86f Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= <mveril@irsamc.ups-tlse.fr>
Date: Tue, 17 Mar 2020 13:48:42 +0100
Subject: [PATCH 14/26] Add unsafe assertion

---
 static/js/data.js | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/static/js/data.js b/static/js/data.js
index dbee3d55..0a667ffd 100644
--- a/static/js/data.js
+++ b/static/js/data.js
@@ -339,6 +339,9 @@ class dataFileBase {
       }
     });
     console.assert(double.length===0,"Double found",double,dat.sourceFile)
+    for (const ex of dat.excitations) {
+      console.assert(Number.isNaN(ex.T1.valueOf()) | ex.T1>50 | ex.isUnsafe==true,"Must be unsafe",dat,ex)
+    }
     return dat
   }
 }

From 622a7dae6a1b7fad290300c84a0edaf36ccb4570 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= <mveril@irsamc.ups-tlse.fr>
Date: Tue, 17 Mar 2020 14:00:31 +0100
Subject: [PATCH 15/26] Fix T1 and oscilatorForces inversion

---
 static/js/data.js | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/static/js/data.js b/static/js/data.js
index 0a667ffd..5d751b65 100644
--- a/static/js/data.js
+++ b/static/js/data.js
@@ -287,8 +287,8 @@ class dataFileBase {
       }
     }
     var val = ((vals.length >= 7 + hasType) ? new stringNumber(vals[6 + hasType]) : NaN)
-    var oscilatorForces = ((vals.length >= 8 + hasType) ? new stringNumber(vals[7 + hasType]) : NaN)
-    var T1 = ((vals.length >= 9 + hasType) ? new stringNumber(vals[8 + hasType]) : NaN)
+    var T1 = ((vals.length >= 8 + hasType) ? new stringNumber(vals[7 + hasType]) : NaN)
+    var oscilatorForces = ((vals.length >= 9 + hasType) ? new stringNumber(vals[8 + hasType]) : NaN)
     var isUnsafe = ((vals.length >= 10 + hasType) ? vals[9 + hasType] === true.toString() : false)
     var ex = new excitationValue(start, end, type, val, oscilatorForces, T1, isUnsafe);
     if (this.VertExcitationKind) {

From cc9e16772608974a233d3e4c1dc95caf7782831d Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= <mveril@irsamc.ups-tlse.fr>
Date: Tue, 17 Mar 2020 19:00:44 +0100
Subject: [PATCH 16/26] Fix formaldehyde STEOM bad method

---
 static/data/abs/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/static/data/abs/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat
index 3d742a74..87b9b438 100644
--- a/static/data/abs/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat
+++ b/static/data/abs/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat
@@ -1,9 +1,9 @@
 # Molecule : Formaldehyde
 # Comment  : 
 # code     : 
-# method   : CIS(D∞),aug-cc-pVTZ
+# method   : STEOM-CCSD,aug-cc-pVTZ
 # geom     : CC3,aug-cc-pVTZ 
-# DOI      : 10.1021/acs.jctc.8b00406
+# DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
 #######################  #######################  ########################################  ############# ####### ################### ##############

From 7d8528ac493b3ff7775b7dfc4ae5ecfb0c4f6114 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= <mveril@irsamc.ups-tlse.fr>
Date: Wed, 18 Mar 2020 13:38:49 +0100
Subject: [PATCH 17/26] Fix typo

---
 content/multipledataset.html | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/content/multipledataset.html b/content/multipledataset.html
index 1151f098..039fcd5b 100644
--- a/content/multipledataset.html
+++ b/content/multipledataset.html
@@ -277,7 +277,7 @@ draft: false
         if (i === 1) {
           var publi = doiCache.get(el, true)
           const publis = await getPublis()
-          const sets=publis.srts
+          const sets=publis.sets
           if (sets.has(el)) {
             var str = sets.get(el)
             $(td).append(str)

From b6d180c933cba4a70baa13a6e5a1b76557c067ba Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= <mveril@irsamc.ups-tlse.fr>
Date: Wed, 18 Mar 2020 14:27:47 +0100
Subject: [PATCH 18/26] Delete old file format

---
 static/data/datasets.lst | 5 -----
 1 file changed, 5 deletions(-)
 delete mode 100644 static/data/datasets.lst

diff --git a/static/data/datasets.lst b/static/data/datasets.lst
deleted file mode 100644
index b94de8ec..00000000
--- a/static/data/datasets.lst
+++ /dev/null
@@ -1,5 +0,0 @@
-10.1021/acs.jctc.8b00406    : QUEST#1
-10.1021/acs.jctc.8b01205    : QUEST#2
-10.1021/acs.jctc.9b01216    : QUEST#3
-10.1021/acs.jpclett.8b02058 : set 3
-10.1021/acs.jctc.8b01103    : set 4
\ No newline at end of file

From 36eec9e7b2360794f58bdc0ea8eaa4d8f00bfd58 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= <mveril@irsamc.ups-tlse.fr>
Date: Wed, 18 Mar 2020 15:34:16 +0100
Subject: [PATCH 19/26] FIx code for other publications

---
 content/publications.html | 13 ++++++++-----
 1 file changed, 8 insertions(+), 5 deletions(-)

diff --git a/content/publications.html b/content/publications.html
index c8ad2d20..23ff4219 100644
--- a/content/publications.html
+++ b/content/publications.html
@@ -20,15 +20,18 @@ draft: false
   window.onload = async function () {
     var div = document.getElementById("publis_div")
     const Cite = require("citation-js")
-    const dois = uniq(Object.values(await loadAllData()).flat().map(d => d.DOI.string))
-    const publiscite = await Cite.async(dois)
+    const sdois = uniq(Object.values(await loadAllData()).flat().map(d => d.DOI.string))
+    const spubliscite = await Cite.async(sdois)
     const pubs = await getPublis()
-    const publis = publiscite.format('data', { format: 'object' })
-    for (const publi of publis) {
+    const spublis = spubliscite.format('data', { format: 'object' })
+    for (const publi of spublis) {
       art=createPubliUI(publi,pubs.sets,true)
       $(art).appendTo("<li/>").appendTo("#publis_ul")
     }
-    for (const publi of pubs.others.keys()) {
+    const odois=Array.from(pubs.others.keys())
+    const opubliscite = await Cite.async(odois)
+    const opublis = opubliscite.format('data', { format: 'object' })
+    for (const publi of opublis) {
       art=createPubliUI(publi,pubs.others,true)
       $(art).appendTo("<li/>").appendTo("#publis_ul")
     }

From 655a30d78f245318d007f7db585e6c5ea55b70dd Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= <mveril@irsamc.ups-tlse.fr>
Date: Wed, 18 Mar 2020 15:34:59 +0100
Subject: [PATCH 20/26] Add "The Quest for Highly Accurate Excitation Energies:
 A Computational Perspective review" to other publications

---
 static/data/publis.yaml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/static/data/publis.yaml b/static/data/publis.yaml
index ff3e6871..2d4b18b5 100644
--- a/static/data/publis.yaml
+++ b/static/data/publis.yaml
@@ -5,4 +5,4 @@ sets:
   10.1021/acs.jpclett.8b02058 : set 3
   10.1021/acs.jctc.8b01103    : set 4
 others:
-  
\ No newline at end of file
+  10.1021/acs.jpclett.0c00014 :
\ No newline at end of file

From 9d3c4132399993add0f4366e02e5e6dfbd25ae3d Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= <mveril@irsamc.ups-tlse.fr>
Date: Thu, 19 Mar 2020 16:26:51 +0100
Subject: [PATCH 21/26] Fix double are unsafe

---
 static/data/abs/glyoxal_CC3(FC)_6-31+G(d).dat       | 2 +-
 static/data/abs/glyoxal_CC3(FC)_aug-cc-pV5Z.dat     | 2 +-
 static/data/abs/glyoxal_CC3(FC)_aug-cc-pVDZ.dat     | 2 +-
 static/data/abs/glyoxal_CC3(FC)_aug-cc-pVQZ.dat     | 2 +-
 static/data/abs/glyoxal_CC3(FC)_aug-cc-pVTZ.dat     | 2 +-
 static/data/abs/glyoxal_CC3(FC)_d-aug-cc-pVQZ.dat   | 2 +-
 static/data/abs/glyoxal_CC3(Full)_aug-cc-pVQZ.dat   | 2 +-
 static/data/abs/glyoxal_CC3_6-31+G(d).dat           | 2 +-
 static/data/abs/glyoxal_CC3_aug-cc-pVDZ.dat         | 2 +-
 static/data/abs/glyoxal_CC3_aug-cc-pVTZ.dat         | 2 +-
 static/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat     | 2 +-
 static/data/abs/glyoxal_CCSDTQ_6-31+G(d).dat        | 2 +-
 static/data/abs/glyoxal_CCSDT_6-31+G(d).dat         | 2 +-
 static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ.dat       | 2 +-
 static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ.dat       | 2 +-
 static/data/abs/glyoxal_FCI_6-31+G(d).dat           | 2 +-
 static/data/abs/glyoxal_NEVPT2_aug-cc-pVTZ.dat      | 2 +-
 static/data/abs/glyoxal_TBE(FC)_aug-cc-pVTZ.dat     | 2 +-
 static/data/abs/glyoxal_TBE_CBS.dat                 | 2 +-
 static/data/abs/tetrazine_CC3(FC)_6-31+G(d).dat     | 6 +++---
 static/data/abs/tetrazine_CC3(FC)_aug-cc-pVDZ.dat   | 6 +++---
 static/data/abs/tetrazine_CC3(FC)_aug-cc-pVQZ.dat   | 6 +++---
 static/data/abs/tetrazine_CC3(FC)_aug-cc-pVTZ.dat   | 6 +++---
 static/data/abs/tetrazine_CC3(Full)_aug-cc-pVQZ.dat | 6 +++---
 static/data/abs/tetrazine_CC3_6-31+G(d).dat         | 6 +++---
 static/data/abs/tetrazine_CC3_aug-cc-pVDZ.dat       | 6 +++---
 static/data/abs/tetrazine_CC3_aug-cc-pVTZ.dat       | 6 +++---
 static/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat   | 2 +-
 static/data/abs/tetrazine_CCSDT_6-31+G(d).dat       | 2 +-
 static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ.dat     | 2 +-
 static/data/abs/tetrazine_CCSDT_aug-cc-pVTZ.dat     | 2 +-
 static/data/abs/tetrazine_NEVPT2_aug-cc-pVTZ.dat    | 6 +++---
 static/data/abs/tetrazine_exp.dat                   | 2 +-
 33 files changed, 51 insertions(+), 51 deletions(-)

diff --git a/static/data/abs/glyoxal_CC3(FC)_6-31+G(d).dat b/static/data/abs/glyoxal_CC3(FC)_6-31+G(d).dat
index 6dbbb715..070e282f 100644
--- a/static/data/abs/glyoxal_CC3(FC)_6-31+G(d).dat
+++ b/static/data/abs/glyoxal_CC3(FC)_6-31+G(d).dat
@@ -10,7 +10,7 @@
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A_u          (n \rightarrow \pi^\star)               2.94          _              _            false
   1       1      A_1       1       1     B_g          (n \rightarrow \pi^\star)               4.34          _              _            false
-  1       1      A_1       1       1     A_g          (n,n  \rightarrow \pi^\star,\pi^\star)  6.74          _              _            false
+  1       1      A_1       1       1     A_g          (n,n  \rightarrow \pi^\star,\pi^\star)  6.74          _              _            true
   1       1      A_1       2       1     B_g          (n \rightarrow \pi^\star)               6.81          _              _            false
   1       1      A_1       1       1     B_u          (n \rightarrow3p)                       7.72          _              _            false
   1       1      A_1       1       3     A_u          (n \rightarrow \pi^\star)               2.55          _              _            false
diff --git a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pV5Z.dat
index 29a69645..ef5d31a3 100644
--- a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pV5Z.dat
+++ b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pV5Z.dat
@@ -10,7 +10,7 @@
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A_u          (n \rightarrow \pi^\star)               2.88          _              _            false
   1       1      A_1       1       1     B_g          (n \rightarrow \pi^\star)               4.28          _              _            false
-  1       1      A_1       1       1     A_g          (n,n  \rightarrow \pi^\star,\pi^\star)  6.75          _              _            false
+  1       1      A_1       1       1     A_g          (n,n  \rightarrow \pi^\star,\pi^\star)  6.75          _              _            true
   1       1      A_1       2       1     B_g          (n \rightarrow \pi^\star)               6.59          _              _            false
   1       1      A_1       1       1     B_u          (n \rightarrow3p)                       7.74          _              _            false
   1       1      A_1       1       3     A_u          (n \rightarrow \pi^\star)               2.50          _              _            false
diff --git a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVDZ.dat
index 6a246244..a0829c00 100644
--- a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVDZ.dat
+++ b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVDZ.dat
@@ -10,7 +10,7 @@
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A_u          (n \rightarrow \pi^\star)               2.90          _              _            false
   1       1      A_1       1       1     B_g          (n \rightarrow \pi^\star)               4.30          _              _            false
-  1       1      A_1       1       1     A_g          (n,n  \rightarrow \pi^\star,\pi^\star)  6.70          _              _            false
+  1       1      A_1       1       1     A_g          (n,n  \rightarrow \pi^\star,\pi^\star)  6.70          _              _            true
   1       1      A_1       2       1     B_g          (n \rightarrow \pi^\star)               6.59          _              _            false
   1       1      A_1       1       1     B_u          (n \rightarrow3p)                       7.55          _              _            false
   1       1      A_1       1       3     A_u          (n \rightarrow \pi^\star)               2.49          _              _            false
diff --git a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVQZ.dat
index bfef85f3..68db1d18 100644
--- a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVQZ.dat
+++ b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVQZ.dat
@@ -10,7 +10,7 @@
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A_u          (n \rightarrow \pi^\star)               2.88          _              _            false
   1       1      A_1       1       1     B_g          (n \rightarrow \pi^\star)               4.27          _              _            false
-  1       1      A_1       1       1     A_g          (n,n  \rightarrow \pi^\star,\pi^\star)  6.76          _              _            false
+  1       1      A_1       1       1     A_g          (n,n  \rightarrow \pi^\star,\pi^\star)  6.76          _              _            true
   1       1      A_1       2       1     B_g          (n \rightarrow \pi^\star)               6.59          _              _            false
   1       1      A_1       1       1     B_u          (n \rightarrow3p)                       7.72          _              _            false
   1       1      A_1       1       3     A_u          (n \rightarrow \pi^\star)               2.49          _              _            false
diff --git a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVTZ.dat
index fdd079fb..65ca4f01 100644
--- a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVTZ.dat
+++ b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVTZ.dat
@@ -10,7 +10,7 @@
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A_u          (n \rightarrow \pi^\star)               2.88          _              _            false
   1       1      A_1       1       1     B_g          (n \rightarrow \pi^\star)               4.27          _              _            false
-  1       1      A_1       1       1     A_g          (n,n  \rightarrow \pi^\star,\pi^\star)  6.76          _              _            false
+  1       1      A_1       1       1     A_g          (n,n  \rightarrow \pi^\star,\pi^\star)  6.76          _              _            true
   1       1      A_1       2       1     B_g          (n \rightarrow \pi^\star)               6.58          _              _            false
   1       1      A_1       1       1     B_u          (n \rightarrow3p)                       7.67          _              _            false
   1       1      A_1       1       3     A_u          (n \rightarrow \pi^\star)               2.49          _              _            false
diff --git a/static/data/abs/glyoxal_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/glyoxal_CC3(FC)_d-aug-cc-pVQZ.dat
index 5f9e4eb2..95d82531 100644
--- a/static/data/abs/glyoxal_CC3(FC)_d-aug-cc-pVQZ.dat
+++ b/static/data/abs/glyoxal_CC3(FC)_d-aug-cc-pVQZ.dat
@@ -10,7 +10,7 @@
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A_u          (n \rightarrow \pi^\star)               2.88          _              _            false
   1       1      A_1       1       1     B_g          (n \rightarrow \pi^\star)               4.27          _              _            false
-  1       1      A_1       1       1     A_g          (n,n  \rightarrow \pi^\star,\pi^\star)  6.76          _              _            false
+  1       1      A_1       1       1     A_g          (n,n  \rightarrow \pi^\star,\pi^\star)  6.76          _              _            true
   1       1      A_1       2       1     B_g          (n \rightarrow \pi^\star)               6.58          _              _            false
   1       1      A_1       1       1     B_u          (n \rightarrow3p)                       7.72          _              _            false
   1       1      A_1       1       3     A_u          (n \rightarrow \pi^\star)               2.49          _              _            false
diff --git a/static/data/abs/glyoxal_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/glyoxal_CC3(Full)_aug-cc-pVQZ.dat
index 10b13ed4..e1ddf8a9 100644
--- a/static/data/abs/glyoxal_CC3(Full)_aug-cc-pVQZ.dat
+++ b/static/data/abs/glyoxal_CC3(Full)_aug-cc-pVQZ.dat
@@ -10,7 +10,7 @@
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A_u          (n \rightarrow \pi^\star)               2.87          _              _            false
   1       1      A_1       1       1     B_g          (n \rightarrow \pi^\star)               4.27          _              _            false
-  1       1      A_1       1       1     A_g          (n,n  \rightarrow \pi^\star,\pi^\star)  6.74          _              _            false
+  1       1      A_1       1       1     A_g          (n,n  \rightarrow \pi^\star,\pi^\star)  6.74          _              _            true
   1       1      A_1       2       1     B_g          (n \rightarrow \pi^\star)               6.58          _              _            false
   1       1      A_1       1       1     B_u          (n \rightarrow3p)                       7.73          _              _            false
   1       1      A_1       1       3     A_u          (n \rightarrow \pi^\star)               2.49          _              _            false
diff --git a/static/data/abs/glyoxal_CC3_6-31+G(d).dat b/static/data/abs/glyoxal_CC3_6-31+G(d).dat
index 34c33a90..5746accd 100644
--- a/static/data/abs/glyoxal_CC3_6-31+G(d).dat
+++ b/static/data/abs/glyoxal_CC3_6-31+G(d).dat
@@ -10,7 +10,7 @@
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A_u          (n \rightarrow \pi^\star)               2.94          _              _            false
   1       1      A_1       1       1     B_g          (n \rightarrow \pi^\star)               4.34          _              _            false
-  1       1      A_1       1       1     A_g          (n,n  \rightarrow \pi^\star,\pi^\star)  6.74          _              _            false
+  1       1      A_1       1       1     A_g          (n,n  \rightarrow \pi^\star,\pi^\star)  6.74          _              _            true
   1       1      A_1       2       1     B_g          (n \rightarrow \pi^\star)               6.81          _              _            false
   1       1      A_1       1       1     B_u          (n \rightarrow 3p)                      7.72          _              _            false
   1       1      A_1       1       3     A_u          (n \rightarrow \pi^\star)               2.55          _              _            false
diff --git a/static/data/abs/glyoxal_CC3_aug-cc-pVDZ.dat b/static/data/abs/glyoxal_CC3_aug-cc-pVDZ.dat
index 451e0b4a..450c082a 100644
--- a/static/data/abs/glyoxal_CC3_aug-cc-pVDZ.dat
+++ b/static/data/abs/glyoxal_CC3_aug-cc-pVDZ.dat
@@ -10,7 +10,7 @@
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A_u          (n \rightarrow \pi^\star)               2.90          _              _            false
   1       1      A_1       1       1     B_g          (n \rightarrow \pi^\star)               4.30          _              _            false
-  1       1      A_1       1       1     A_g          (n,n  \rightarrow \pi^\star,\pi^\star)  6.70          _              _            false
+  1       1      A_1       1       1     A_g          (n,n  \rightarrow \pi^\star,\pi^\star)  6.70          _              _            true
   1       1      A_1       2       1     B_g          (n \rightarrow \pi^\star)               6.59          _              _            false
   1       1      A_1       1       1     B_u          (n \rightarrow 3p)                      7.55          _              _            false
   1       1      A_1       1       3     A_u          (n \rightarrow \pi^\star)               2.49          _              _            false
diff --git a/static/data/abs/glyoxal_CC3_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CC3_aug-cc-pVTZ.dat
index 6b1745f7..aedbfd49 100644
--- a/static/data/abs/glyoxal_CC3_aug-cc-pVTZ.dat
+++ b/static/data/abs/glyoxal_CC3_aug-cc-pVTZ.dat
@@ -10,7 +10,7 @@
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A_u          (\mathrm{V}; n \rightarrow \pi^\star)   2.88          _              _            false
   1       1      A_1       1       1     B_g          (\mathrm{V}; n \rightarrow \pi^\star)   4.27          _              _            false
-  1       1      A_1       1       1     A_g          (\mathrm{V}; n,n  \rightarrow \pi^\star,\pi^\star) 6.76          _              _            false
+  1       1      A_1       1       1     A_g          (\mathrm{V}; n,n  \rightarrow \pi^\star,\pi^\star) 6.76          _              _            true
   1       1      A_1       2       1     B_g          (\mathrm{V}; n \rightarrow \pi^\star)   6.58          _              _            false
   1       1      A_1       1       1     B_u          (\mathrm{R}; n \rightarrow 3p)          7.67          _              _            false
   1       1      A_1       1       3     A_u          (\mathrm{V}; n \rightarrow \pi^\star)   2.49          _              _            false
diff --git a/static/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat
index 2bde45ad..d6c06ca7 100644
--- a/static/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat
+++ b/static/data/abs/glyoxal_CCSDT-3_aug-cc-pVTZ.dat
@@ -10,6 +10,6 @@
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A_u          (\mathrm{V}; n \rightarrow \pi^\star)   2.91          _              _            false
   1       1      A_1       1       1     B_g          (\mathrm{V}; n \rightarrow \pi^\star)   4.30          _              _            false
-  1       1      A_1       1       1     A_g          (\mathrm{V}; n,n  \rightarrow \pi^\star,\pi^\star) 7.26          _              _            false
+  1       1      A_1       1       1     A_g          (\mathrm{V}; n,n  \rightarrow \pi^\star,\pi^\star) 7.26          _              _            true
   1       1      A_1       2       1     B_g          (\mathrm{V}; n \rightarrow \pi^\star)   6.73          _              _            false
   1       1      A_1       1       1     B_u          (\mathrm{R}; n \rightarrow 3p)          7.74          _              _            false
diff --git a/static/data/abs/glyoxal_CCSDTQ_6-31+G(d).dat b/static/data/abs/glyoxal_CCSDTQ_6-31+G(d).dat
index 3cec0e7e..7891b5de 100644
--- a/static/data/abs/glyoxal_CCSDTQ_6-31+G(d).dat
+++ b/static/data/abs/glyoxal_CCSDTQ_6-31+G(d).dat
@@ -10,6 +10,6 @@
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A_u          (n \rightarrow \pi^\star)               2.94          _              _            false
   1       1      A_1       1       1     B_g          (n \rightarrow \pi^\star)               4.31          _              _            false
-  1       1      A_1       1       1     A_g          (n,n  \rightarrow \pi^\star,\pi^\star)  5.67          _              _            false
+  1       1      A_1       1       1     A_g          (n,n  \rightarrow \pi^\star,\pi^\star)  5.67          _              _            true
   1       1      A_1       2       1     B_g          (n \rightarrow \pi^\star)               6.79          _              _            false
   1       1      A_1       1       1     B_u          (n \rightarrow 3p)                      7.76          _              _            false
diff --git a/static/data/abs/glyoxal_CCSDT_6-31+G(d).dat b/static/data/abs/glyoxal_CCSDT_6-31+G(d).dat
index 13c0b5c8..4b7db946 100644
--- a/static/data/abs/glyoxal_CCSDT_6-31+G(d).dat
+++ b/static/data/abs/glyoxal_CCSDT_6-31+G(d).dat
@@ -10,7 +10,7 @@
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A_u          (n \rightarrow \pi^\star)               2.94          _              _            false
   1       1      A_1       1       1     B_g          (n \rightarrow \pi^\star)               4.32          _              _            false
-  1       1      A_1       1       1     A_g          (n,n  \rightarrow \pi^\star,\pi^\star)  6.24          _              _            false
+  1       1      A_1       1       1     A_g          (n,n  \rightarrow \pi^\star,\pi^\star)  6.24          _              _            true
   1       1      A_1       2       1     B_g          (n \rightarrow \pi^\star)               6.83          _              _            false
   1       1      A_1       1       1     B_u          (n \rightarrow 3p)                      7.74          _              _            false
   1       1      A_1       1       3     A_u          (n \rightarrow \pi^\star)               2.55          _              _            false
diff --git a/static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ.dat
index d0f2c5fd..b1b1980d 100644
--- a/static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ.dat
+++ b/static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ.dat
@@ -10,7 +10,7 @@
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A_u          (n \rightarrow \pi^\star)               2.90          _              _            false
   1       1      A_1       1       1     B_g          (n \rightarrow \pi^\star)               4.28          _              _            false
-  1       1      A_1       1       1     A_g          (n,n  \rightarrow \pi^\star,\pi^\star)  6.22          _              _            false
+  1       1      A_1       1       1     A_g          (n,n  \rightarrow \pi^\star,\pi^\star)  6.22          _              _            true
   1       1      A_1       2       1     B_g          (n \rightarrow \pi^\star)               6.61          _              _            false
   1       1      A_1       1       1     B_u          (n \rightarrow 3p)                      7.56          _              _            false
   1       1      A_1       1       3     A_u          (n \rightarrow \pi^\star)               2.49          _              _            false
diff --git a/static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ.dat
index afe7a114..26859b1a 100644
--- a/static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ.dat
+++ b/static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ.dat
@@ -10,7 +10,7 @@
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A_u          (n \rightarrow \pi^\star)               2.88          _              _            false
   1       1      A_1       1       1     B_g          (n \rightarrow \pi^\star)               4.25          _              _            false
-  1       1      A_1       1       1     A_g          (n,n  \rightarrow \pi^\star,\pi^\star)  6.35          _              _            false
+  1       1      A_1       1       1     A_g          (n,n  \rightarrow \pi^\star,\pi^\star)  6.35          _              _            true
   1       1      A_1       2       1     B_g          (n \rightarrow \pi^\star)               6.61          _              _            false
   1       1      A_1       1       1     B_u          (n \rightarrow 3p)                      7.69          _              _            false
   1       1      A_1       1       3     A_u          (n \rightarrow \pi^\star)               2.49          _              _            false
diff --git a/static/data/abs/glyoxal_FCI_6-31+G(d).dat b/static/data/abs/glyoxal_FCI_6-31+G(d).dat
index 9252f16e..10040081 100644
--- a/static/data/abs/glyoxal_FCI_6-31+G(d).dat
+++ b/static/data/abs/glyoxal_FCI_6-31+G(d).dat
@@ -10,5 +10,5 @@
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A_u          (n \rightarrow \pi^\star)               2.93          _              _            false
   1       1      A_1       1       1     B_g          (n \rightarrow \pi^\star)               4.28          _              _            false
-  1       1      A_1       1       1     A_g          (n,n  \rightarrow \pi^\star,\pi^\star)  5.60          _              _            false
+  1       1      A_1       1       1     A_g          (n,n  \rightarrow \pi^\star,\pi^\star)  5.60          _              _            true
   1       1      A_1       1       3     A_u          (n \rightarrow \pi^\star)               2.54          _              _            false
diff --git a/static/data/abs/glyoxal_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_NEVPT2_aug-cc-pVTZ.dat
index e49eb542..24b52682 100644
--- a/static/data/abs/glyoxal_NEVPT2_aug-cc-pVTZ.dat
+++ b/static/data/abs/glyoxal_NEVPT2_aug-cc-pVTZ.dat
@@ -10,7 +10,7 @@
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A_u          (n \rightarrow \pi^\star)               2.90          _              _            false
   1       1      A_1       1       1     B_g          (n \rightarrow \pi^\star)               4.30          _              _            false
-  1       1      A_1       1       1     A_g          (n,n  \rightarrow \pi^\star,\pi^\star)  5.52          _              _            false
+  1       1      A_1       1       1     A_g          (n,n  \rightarrow \pi^\star,\pi^\star)  5.52          _              _            true
   1       1      A_1       2       1     B_g          (n \rightarrow \pi^\star)               6.64          _              _            false
   1       1      A_1       1       1     B_u          (n \rightarrow 3p)                      7.84          _              _            false
   1       1      A_1       1       3     A_u          (n \rightarrow \pi^\star)               2.49          _              _            false
diff --git a/static/data/abs/glyoxal_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_TBE(FC)_aug-cc-pVTZ.dat
index 3aef7cef..c2e61323 100644
--- a/static/data/abs/glyoxal_TBE(FC)_aug-cc-pVTZ.dat
+++ b/static/data/abs/glyoxal_TBE(FC)_aug-cc-pVTZ.dat
@@ -10,7 +10,7 @@
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A_u          (\mathrm{V}; n \rightarrow \pi^\star)   2.88          91.0           0.000        false
   1       1      A_1       1       1     B_g          (\mathrm{V}; n \rightarrow \pi^\star)   4.24          88.3           _            false
-  1       1      A_1       1       1     A_g          (\mathrm{V}; n,n  \rightarrow \pi^\star,\pi^\star) 5.61          0.5            _            false
+  1       1      A_1       1       1     A_g          (\mathrm{V}; n,n  \rightarrow \pi^\star,\pi^\star) 5.61          0.5            _            true
   1       1      A_1       2       1     B_g          (\mathrm{V}; n \rightarrow \pi^\star)   6.57          83.9           _            false
   1       1      A_1       1       1     B_u          (\mathrm{R}; n \rightarrow 3p)          7.71          91.7           0.095        false
   1       1      A_1       1       3     A_u          (\mathrm{V}; n \rightarrow \pi^\star)   2.49          97.6           _            false
diff --git a/static/data/abs/glyoxal_TBE_CBS.dat b/static/data/abs/glyoxal_TBE_CBS.dat
index 110f1266..11bb2208 100644
--- a/static/data/abs/glyoxal_TBE_CBS.dat
+++ b/static/data/abs/glyoxal_TBE_CBS.dat
@@ -10,7 +10,7 @@
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     A_u          (\mathrm{V}; n \rightarrow \pi^\star)   2.88          91.0           0.000        false
   1       1      A_1       1       1     B_g          (\mathrm{V}; n \rightarrow \pi^\star)   4.25          88.3           _            false
-  1       1      A_1       1       1     A_g          (\mathrm{V}; n,n  \rightarrow \pi^\star,\pi^\star) 5.60          0.5            _            false
+  1       1      A_1       1       1     A_g          (\mathrm{V}; n,n  \rightarrow \pi^\star,\pi^\star) 5.60          0.5            _            true
   1       1      A_1       2       1     B_g          (\mathrm{V}; n \rightarrow \pi^\star)   6.58          83.9           _            false
   1       1      A_1       1       1     B_u          (\mathrm{R}; n \rightarrow 3p)          7.78          91.7           0.095        false
   1       1      A_1       1       3     A_u          (\mathrm{V}; n \rightarrow \pi^\star)   2.50          97.6           _            false
diff --git a/static/data/abs/tetrazine_CC3(FC)_6-31+G(d).dat b/static/data/abs/tetrazine_CC3(FC)_6-31+G(d).dat
index 4395a915..fbc0fb48 100644
--- a/static/data/abs/tetrazine_CC3(FC)_6-31+G(d).dat
+++ b/static/data/abs/tetrazine_CC3(FC)_6-31+G(d).dat
@@ -10,12 +10,12 @@
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     B_{3u}       (n \rightarrow \pi^\star)               2.53          _              _            false
   1       1      A_1       1       1     A_{u}        (n \rightarrow \pi^\star)               3.75          _              _            false
-  1       1      A_1       1       1     A_{g}        (n,n \rightarrow \pi^\star, \pi^\star)  6.22          _              _            false
+  1       1      A_1       1       1     A_{g}        (n,n \rightarrow \pi^\star, \pi^\star)  6.22          _              _            true
   1       1      A_1       1       1     B_{1g}       (n \rightarrow \pi^\star)               5.01          _              _            false
   1       1      A_1       1       1     B_{2u}       (\pi \rightarrow \pi^\star)             5.29          _              _            false
   1       1      A_1       1       1     B_{2g}       (n \rightarrow \pi^\star)               5.56          _              _            false
   1       1      A_1       2       1     A_{u}        (n \rightarrow \pi^\star)               5.61          _              _            false
-  1       1      A_1       1       1     B_{3g}       (n,n \rightarrow \pi^\star, \pi^\star)  7.64          _              _            false
+  1       1      A_1       1       1     B_{3g}       (n,n \rightarrow \pi^\star, \pi^\star)  7.64          _              _            true
   1       1      A_1       2       1     B_{2g}       (n \rightarrow \pi^\star)               6.24          _              _            false
   1       1      A_1       2       1     B_{1g}       (n \rightarrow \pi^\star)               7.04          _              _            false
   1       1      A_1       1       3     B_{3u}       (n \rightarrow \pi^\star)               1.87          _              _            false
@@ -25,5 +25,5 @@
   1       1      A_1       1       3     B_{2u}       (\pi \rightarrow \pi^\star)             4.65          _              _            false
   1       1      A_1       1       3     B_{2g}       (n \rightarrow \pi^\star)               5.11          _              _            false
   1       1      A_1       2       3     A_{u}        (n \rightarrow \pi^\star)               5.17          _              _            false
-  1       1      A_1       1       3     B_{3g}       (n,n \rightarrow \pi^\star, \pi^\star)  7.35          _              _            false
+  1       1      A_1       1       3     B_{3g}       (n,n \rightarrow \pi^\star, \pi^\star)  7.35          _              _            true
   1       1      A_1       2       3     B_{1u}       (\pi \rightarrow \pi^\star)             5.51          _              _            false
diff --git a/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVDZ.dat
index 1fac430a..b306bc9e 100644
--- a/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVDZ.dat
+++ b/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVDZ.dat
@@ -10,12 +10,12 @@
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     B_{3u}       (n \rightarrow \pi^\star)               2.49          _              _            false
   1       1      A_1       1       1     A_{u}        (n \rightarrow \pi^\star)               3.69          _              _            false
-  1       1      A_1       1       1     A_{g}        (n,n \rightarrow \pi^\star, \pi^\star)  6.22          _              _            false
+  1       1      A_1       1       1     A_{g}        (n,n \rightarrow \pi^\star, \pi^\star)  6.22          _              _            true
   1       1      A_1       1       1     B_{1g}       (n \rightarrow \pi^\star)               4.97          _              _            false
   1       1      A_1       1       1     B_{2u}       (\pi \rightarrow \pi^\star)             5.27          _              _            false
   1       1      A_1       1       1     B_{2g}       (n \rightarrow \pi^\star)               5.53          _              _            false
   1       1      A_1       2       1     A_{u}        (n \rightarrow \pi^\star)               5.59          _              _            false
-  1       1      A_1       1       1     B_{3g}       (n,n \rightarrow \pi^\star, \pi^\star)  7.62          _              _            false
+  1       1      A_1       1       1     B_{3g}       (n,n \rightarrow \pi^\star, \pi^\star)  7.62          _              _            true
   1       1      A_1       2       1     B_{2g}       (n \rightarrow \pi^\star)               6.17          _              _            false
   1       1      A_1       2       1     B_{1g}       (n \rightarrow \pi^\star)               6.98          _              _            false
   1       1      A_1       1       3     B_{3u}       (n \rightarrow \pi^\star)               1.86          _              _            false
@@ -25,5 +25,5 @@
   1       1      A_1       1       3     B_{2u}       (\pi \rightarrow \pi^\star)             4.58          _              _            false
   1       1      A_1       1       3     B_{2g}       (n \rightarrow \pi^\star)               5.09          _              _            false
   1       1      A_1       2       3     A_{u}        (n \rightarrow \pi^\star)               5.15          _              _            false
-  1       1      A_1       1       3     B_{3g}       (n,n \rightarrow \pi^\star, \pi^\star)  7.33          _              _            false
+  1       1      A_1       1       3     B_{3g}       (n,n \rightarrow \pi^\star, \pi^\star)  7.33          _              _            true
   1       1      A_1       2       3     B_{1u}       (\pi \rightarrow \pi^\star)             5.46          _              _            false
diff --git a/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVQZ.dat
index c443ffe5..44b3edce 100644
--- a/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVQZ.dat
+++ b/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVQZ.dat
@@ -10,12 +10,12 @@
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     B_{3u}       (n \rightarrow \pi^\star)               2.45          _              _            false
   1       1      A_1       1       1     A_{u}        (n \rightarrow \pi^\star)               3.68          _              _            false
-  1       1      A_1       1       1     A_{g}        (n,n \rightarrow \pi^\star, \pi^\star)  6.19          _              _            false
+  1       1      A_1       1       1     A_{g}        (n,n \rightarrow \pi^\star, \pi^\star)  6.19          _              _            true
   1       1      A_1       1       1     B_{1g}       (n \rightarrow \pi^\star)               4.90          _              _            false
   1       1      A_1       1       1     B_{2u}       (\pi \rightarrow \pi^\star)             5.22          _              _            false
   1       1      A_1       1       1     B_{2g}       (n \rightarrow \pi^\star)               5.46          _              _            false
   1       1      A_1       2       1     A_{u}        (n \rightarrow \pi^\star)               5.52          _              _            false
-  1       1      A_1       1       1     B_{3g}       (n,n \rightarrow \pi^\star, \pi^\star)  7.60          _              _            false
+  1       1      A_1       1       1     B_{3g}       (n,n \rightarrow \pi^\star, \pi^\star)  7.60          _              _            true
   1       1      A_1       2       1     B_{2g}       (n \rightarrow \pi^\star)               6.13          _              _            false
   1       1      A_1       2       1     B_{1g}       (n \rightarrow \pi^\star)               6.92          _              _            false
   1       1      A_1       1       3     B_{3u}       (n \rightarrow \pi^\star)               1.86          _              _            false
@@ -25,5 +25,5 @@
   1       1      A_1       1       3     B_{2u}       (\pi \rightarrow \pi^\star)             4.52          _              _            false
   1       1      A_1       1       3     B_{2g}       (n \rightarrow \pi^\star)               5.05          _              _            false
   1       1      A_1       2       3     A_{u}        (n \rightarrow \pi^\star)               5.11          _              _            false
-  1       1      A_1       1       3     B_{3g}       (n,n \rightarrow \pi^\star, \pi^\star)  7.34          _              _            false
+  1       1      A_1       1       3     B_{3g}       (n,n \rightarrow \pi^\star, \pi^\star)  7.34          _              _            true
   1       1      A_1       2       3     B_{1u}       (\pi \rightarrow \pi^\star)             5.43          _              _            false
diff --git a/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVTZ.dat
index 1ed3733b..8abab613 100644
--- a/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVTZ.dat
+++ b/static/data/abs/tetrazine_CC3(FC)_aug-cc-pVTZ.dat
@@ -10,12 +10,12 @@
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     B_{3u}       (n \rightarrow \pi^\star)               2.46          _              _            false
   1       1      A_1       1       1     A_{u}        (n \rightarrow \pi^\star)               3.67          _              _            false
-  1       1      A_1       1       1     A_{g}        (n,n \rightarrow \pi^\star, \pi^\star)  6.21          _              _            false
+  1       1      A_1       1       1     A_{g}        (n,n \rightarrow \pi^\star, \pi^\star)  6.21          _              _            true
   1       1      A_1       1       1     B_{1g}       (n \rightarrow \pi^\star)               4.91          _              _            false
   1       1      A_1       1       1     B_{2u}       (\pi \rightarrow \pi^\star)             5.23          _              _            false
   1       1      A_1       1       1     B_{2g}       (n \rightarrow \pi^\star)               5.46          _              _            false
   1       1      A_1       2       1     A_{u}        (n \rightarrow \pi^\star)               5.52          _              _            false
-  1       1      A_1       1       1     B_{3g}       (n,n \rightarrow \pi^\star, \pi^\star)  7.62          _              _            false
+  1       1      A_1       1       1     B_{3g}       (n,n \rightarrow \pi^\star, \pi^\star)  7.62          _              _            true
   1       1      A_1       2       1     B_{2g}       (n \rightarrow \pi^\star)               6.13          _              _            false
   1       1      A_1       2       1     B_{1g}       (n \rightarrow \pi^\star)               6.92          _              _            false
   1       1      A_1       1       3     B_{3u}       (n \rightarrow \pi^\star)               1.85          _              _            false
@@ -25,5 +25,5 @@
   1       1      A_1       1       3     B_{2u}       (\pi \rightarrow \pi^\star)             4.52          _              _            false
   1       1      A_1       1       3     B_{2g}       (n \rightarrow \pi^\star)               5.05          _              _            false
   1       1      A_1       2       3     A_{u}        (n \rightarrow \pi^\star)               5.11          _              _            false
-  1       1      A_1       1       3     B_{3g}       (n,n \rightarrow \pi^\star, \pi^\star)  7.35          _              _            false
+  1       1      A_1       1       3     B_{3g}       (n,n \rightarrow \pi^\star, \pi^\star)  7.35          _              _            true
   1       1      A_1       2       3     B_{1u}       (\pi \rightarrow \pi^\star)             5.42          _              _            false
diff --git a/static/data/abs/tetrazine_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/tetrazine_CC3(Full)_aug-cc-pVQZ.dat
index 22c1f43f..089a9b86 100644
--- a/static/data/abs/tetrazine_CC3(Full)_aug-cc-pVQZ.dat
+++ b/static/data/abs/tetrazine_CC3(Full)_aug-cc-pVQZ.dat
@@ -10,12 +10,12 @@
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     B_{3u}       (n \rightarrow \pi^\star)               2.45          _              _            false
   1       1      A_1       1       1     A_{u}        (n \rightarrow \pi^\star)               3.67          _              _            false
-  1       1      A_1       1       1     A_{g}        (n,n \rightarrow \pi^\star, \pi^\star)  6.17          _              _            false
+  1       1      A_1       1       1     A_{g}        (n,n \rightarrow \pi^\star, \pi^\star)  6.17          _              _            true
   1       1      A_1       1       1     B_{1g}       (n \rightarrow \pi^\star)               4.88          _              _            false
   1       1      A_1       1       1     B_{2u}       (\pi \rightarrow \pi^\star)             5.21          _              _            false
   1       1      A_1       1       1     B_{2g}       (n \rightarrow \pi^\star)               5.45          _              _            false
   1       1      A_1       2       1     A_{u}        (n \rightarrow \pi^\star)               5.50          _              _            false
-  1       1      A_1       1       1     B_{3g}       (n,n \rightarrow \pi^\star, \pi^\star)  7.58          _              _            false
+  1       1      A_1       1       1     B_{3g}       (n,n \rightarrow \pi^\star, \pi^\star)  7.58          _              _            true
   1       1      A_1       2       1     B_{2g}       (n \rightarrow \pi^\star)               6.10          _              _            false
   1       1      A_1       2       1     B_{1g}       (n \rightarrow \pi^\star)               6.91          _              _            false
   1       1      A_1       1       3     B_{3u}       (n \rightarrow \pi^\star)               1.85          _              _            false
@@ -25,5 +25,5 @@
   1       1      A_1       1       3     B_{2u}       (\pi \rightarrow \pi^\star)             4.51          _              _            false
   1       1      A_1       1       3     B_{2g}       (n \rightarrow \pi^\star)               5.04          _              _            false
   1       1      A_1       2       3     A_{u}        (n \rightarrow \pi^\star)               5.10          _              _            false
-  1       1      A_1       1       3     B_{3g}       (n,n \rightarrow \pi^\star, \pi^\star)  7.32          _              _            false
+  1       1      A_1       1       3     B_{3g}       (n,n \rightarrow \pi^\star, \pi^\star)  7.32          _              _            true
   1       1      A_1       2       3     B_{1u}       (\pi \rightarrow \pi^\star)             5.42          _              _            false
diff --git a/static/data/abs/tetrazine_CC3_6-31+G(d).dat b/static/data/abs/tetrazine_CC3_6-31+G(d).dat
index c32470c8..f63892d7 100644
--- a/static/data/abs/tetrazine_CC3_6-31+G(d).dat
+++ b/static/data/abs/tetrazine_CC3_6-31+G(d).dat
@@ -10,12 +10,12 @@
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     B_{3u}       (n \rightarrow \pi^\star)               2.53          _              _            false
   1       1      A_1       1       1     A_{u}        (n \rightarrow \pi^\star)               3.75          _              _            false
-  1       1      A_1       1       1     A_{g}        (n,n \rightarrow \pi^\star, \pi^\star)  6.22          _              _            false
+  1       1      A_1       1       1     A_{g}        (n,n \rightarrow \pi^\star, \pi^\star)  6.22          _              _            true
   1       1      A_1       1       1     B_{1g}       (n \rightarrow \pi^\star)               5.01          _              _            false
   1       1      A_1       1       1     B_{2u}       (\pi \rightarrow \pi^\star)             5.29          _              _            false
   1       1      A_1       1       1     B_{2g}       (n \rightarrow \pi^\star)               5.56          _              _            false
   1       1      A_1       2       1     A_{u}        (n \rightarrow \pi^\star)               5.61          _              _            false
-  1       1      A_1       1       1     B_{3g}       (n,n \rightarrow \pi^\star, \pi^\star)  7.64          _              _            false
+  1       1      A_1       1       1     B_{3g}       (n,n \rightarrow \pi^\star, \pi^\star)  7.64          _              _            true
   1       1      A_1       2       1     B_{2g}       (n \rightarrow \pi^\star)               6.24          _              _            false
   1       1      A_1       2       1     B_{1g}       (n \rightarrow \pi^\star)               7.04          _              _            false
   1       1      A_1       1       3     B_{3u}       (n \rightarrow \pi^\star)               1.87          _              _            false
@@ -25,5 +25,5 @@
   1       1      A_1       1       3     B_{2u}       (\pi \rightarrow \pi^\star)             4.65          _              _            false
   1       1      A_1       1       3     B_{2g}       (n \rightarrow \pi^\star)               5.11          _              _            false
   1       1      A_1       2       3     A_{u}        (n \rightarrow \pi^\star)               5.17          _              _            false
-  1       1      A_1       1       3     B_{3g}       (n,n \rightarrow \pi^\star, \pi^\star)  7.35          _              _            false
+  1       1      A_1       1       3     B_{3g}       (n,n \rightarrow \pi^\star, \pi^\star)  7.35          _              _            true
   1       1      A_1       2       3     B_{1u}       (\pi \rightarrow \pi^\star)             5.51          _              _            false
diff --git a/static/data/abs/tetrazine_CC3_aug-cc-pVDZ.dat b/static/data/abs/tetrazine_CC3_aug-cc-pVDZ.dat
index db564d6b..5aa6eb67 100644
--- a/static/data/abs/tetrazine_CC3_aug-cc-pVDZ.dat
+++ b/static/data/abs/tetrazine_CC3_aug-cc-pVDZ.dat
@@ -10,12 +10,12 @@
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     B_{3u}       (n \rightarrow \pi^\star)               2.49          _              _            false
   1       1      A_1       1       1     A_{u}        (n \rightarrow \pi^\star)               3.69          _              _            false
-  1       1      A_1       1       1     A_{g}        (n,n \rightarrow \pi^\star, \pi^\star)  6.22          _              _            false
+  1       1      A_1       1       1     A_{g}        (n,n \rightarrow \pi^\star, \pi^\star)  6.22          _              _            true
   1       1      A_1       1       1     B_{1g}       (n \rightarrow \pi^\star)               4.97          _              _            false
   1       1      A_1       1       1     B_{2u}       (\pi \rightarrow \pi^\star)             5.27          _              _            false
   1       1      A_1       1       1     B_{2g}       (n \rightarrow \pi^\star)               5.53          _              _            false
   1       1      A_1       2       1     A_{u}        (n \rightarrow \pi^\star)               5.59          _              _            false
-  1       1      A_1       1       1     B_{3g}       (n,n \rightarrow \pi^\star, \pi^\star)  7.62          _              _            false
+  1       1      A_1       1       1     B_{3g}       (n,n \rightarrow \pi^\star, \pi^\star)  7.62          _              _            true
   1       1      A_1       2       1     B_{2g}       (n \rightarrow \pi^\star)               6.17          _              _            false
   1       1      A_1       2       1     B_{1g}       (n \rightarrow \pi^\star)               6.98          _              _            false
   1       1      A_1       1       3     B_{3u}       (n \rightarrow \pi^\star)               1.86          _              _            false
@@ -25,5 +25,5 @@
   1       1      A_1       1       3     B_{2u}       (\pi \rightarrow \pi^\star)             4.58          _              _            false
   1       1      A_1       1       3     B_{2g}       (n \rightarrow \pi^\star)               5.09          _              _            false
   1       1      A_1       2       3     A_{u}        (n \rightarrow \pi^\star)               5.15          _              _            false
-  1       1      A_1       1       3     B_{3g}       (n,n \rightarrow \pi^\star, \pi^\star)  7.33          _              _            false
+  1       1      A_1       1       3     B_{3g}       (n,n \rightarrow \pi^\star, \pi^\star)  7.33          _              _            true
   1       1      A_1       2       3     B_{1u}       (\pi \rightarrow \pi^\star)             5.46          _              _            false
diff --git a/static/data/abs/tetrazine_CC3_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CC3_aug-cc-pVTZ.dat
index 6e6d055c..17917040 100644
--- a/static/data/abs/tetrazine_CC3_aug-cc-pVTZ.dat
+++ b/static/data/abs/tetrazine_CC3_aug-cc-pVTZ.dat
@@ -10,12 +10,12 @@
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     B_{3u}       (\mathrm{V}; n \rightarrow \pi^\star)   2.46          _              _            false
   1       1      A_1       1       1     A_{u}        (\mathrm{V}; n \rightarrow \pi^\star)   3.67          _              _            false
-  1       1      A_1       1       1     A_{g}        (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 6.21          _              _            false
+  1       1      A_1       1       1     A_{g}        (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 6.21          _              _            true
   1       1      A_1       1       1     B_{1g}       (\mathrm{V}; n \rightarrow \pi^\star)   4.91          _              _            false
   1       1      A_1       1       1     B_{2u}       (\mathrm{V}; \pi \rightarrow \pi^\star) 5.23          _              _            false
   1       1      A_1       1       1     B_{2g}       (\mathrm{V}; n \rightarrow \pi^\star)   5.46          _              _            false
   1       1      A_1       2       1     A_{u}        (\mathrm{V}; n \rightarrow \pi^\star)   5.52          _              _            false
-  1       1      A_1       1       1     B_{3g}       (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 7.62          _              _            false
+  1       1      A_1       1       1     B_{3g}       (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 7.62          _              _            true
   1       1      A_1       2       1     B_{2g}       (\mathrm{V}; n \rightarrow \pi^\star)   6.13          _              _            false
   1       1      A_1       2       1     B_{1g}       (\mathrm{V}; n \rightarrow \pi^\star)   6.92          _              _            false
   1       1      A_1       1       3     B_{3u}       (\mathrm{V}; n \rightarrow \pi^\star)   1.85          _              _            false
@@ -25,5 +25,5 @@
   1       1      A_1       1       3     B_{2u}       (\mathrm{V}; \pi \rightarrow \pi^\star) 4.52          _              _            false
   1       1      A_1       1       3     B_{2g}       (\mathrm{V}; n \rightarrow \pi^\star)   5.05          _              _            false
   1       1      A_1       2       3     A_{u}        (\mathrm{V}; n \rightarrow \pi^\star)   5.11          _              _            false
-  1       1      A_1       1       3     B_{3g}       (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 7.35          _              _            false
+  1       1      A_1       1       3     B_{3g}       (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 7.35          _              _            true
   1       1      A_1       2       3     B_{1u}       (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42          _              _            false
diff --git a/static/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat
index 4fde1351..bfd27315 100644
--- a/static/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat
+++ b/static/data/abs/tetrazine_CCSDT-3_aug-cc-pVTZ.dat
@@ -10,7 +10,7 @@
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     B_{3u}       (\mathrm{V}; n \rightarrow \pi^\star)   2.52          _              _            false
   1       1      A_1       1       1     A_{u}        (\mathrm{V}; n \rightarrow \pi^\star)   3.78          _              _            false
-  1       1      A_1       1       1     A_{g}        (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 6.77          _              _            false
+  1       1      A_1       1       1     A_{g}        (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 6.77          _              _            true
   1       1      A_1       1       1     B_{1g}       (\mathrm{V}; n \rightarrow \pi^\star)   5.03          _              _            false
   1       1      A_1       1       1     B_{2u}       (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26          _              _            false
   1       1      A_1       1       1     B_{2g}       (\mathrm{V}; n \rightarrow \pi^\star)   5.57          _              _            false
diff --git a/static/data/abs/tetrazine_CCSDT_6-31+G(d).dat b/static/data/abs/tetrazine_CCSDT_6-31+G(d).dat
index 25a86ef3..938c913b 100644
--- a/static/data/abs/tetrazine_CCSDT_6-31+G(d).dat
+++ b/static/data/abs/tetrazine_CCSDT_6-31+G(d).dat
@@ -10,7 +10,7 @@
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     B_{3u}       (n \rightarrow \pi^\star)               2.54          _              _            false
   1       1      A_1       1       1     A_{u}        (n \rightarrow \pi^\star)               3.75          _              _            false
-  1       1      A_1       1       1     A_{g}        (n,n \rightarrow \pi^\star, \pi^\star)  5.86          _              _            false
+  1       1      A_1       1       1     A_{g}        (n,n \rightarrow \pi^\star, \pi^\star)  5.86          _              _            true
   1       1      A_1       1       1     B_{1g}       (n \rightarrow \pi^\star)               5.02          _              _            false
   1       1      A_1       1       1     B_{2u}       (\pi \rightarrow \pi^\star)             5.26          _              _            false
   1       1      A_1       1       1     B_{2g}       (n \rightarrow \pi^\star)               5.52          _              _            false
diff --git a/static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ.dat
index b855563e..d67303de 100644
--- a/static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ.dat
+++ b/static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ.dat
@@ -10,7 +10,7 @@
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     B_{3u}       (n \rightarrow \pi^\star)               2.50          _              _            false
   1       1      A_1       1       1     A_{u}        (n \rightarrow \pi^\star)               3.70          _              _            false
-  1       1      A_1       1       1     A_{g}        (n,n \rightarrow \pi^\star, \pi^\star)  5.86          _              _            false
+  1       1      A_1       1       1     A_{g}        (n,n \rightarrow \pi^\star, \pi^\star)  5.86          _              _            true
   1       1      A_1       1       1     B_{1g}       (n \rightarrow \pi^\star)               4.98          _              _            false
   1       1      A_1       1       1     B_{2u}       (\pi \rightarrow \pi^\star)             5.25          _              _            false
   1       1      A_1       1       1     B_{2g}       (n \rightarrow \pi^\star)               5.50          _              _            false
diff --git a/static/data/abs/tetrazine_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CCSDT_aug-cc-pVTZ.dat
index da75153b..63befc05 100644
--- a/static/data/abs/tetrazine_CCSDT_aug-cc-pVTZ.dat
+++ b/static/data/abs/tetrazine_CCSDT_aug-cc-pVTZ.dat
@@ -10,7 +10,7 @@
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     B_{3u}       (n \rightarrow \pi^\star)               2.47          _              _            false
   1       1      A_1       1       1     A_{u}        (n \rightarrow \pi^\star)               3.69          _              _            false
-  1       1      A_1       1       1     A_{g}        (n,n \rightarrow \pi^\star, \pi^\star)  5.96          _              _            false
+  1       1      A_1       1       1     A_{g}        (n,n \rightarrow \pi^\star, \pi^\star)  5.96          _              _            true
   1       1      A_1       1       1     B_{1g}       (n \rightarrow \pi^\star)               4.93          _              _            false
   1       1      A_1       1       1     B_{2u}       (\pi \rightarrow \pi^\star)             5.21          _              _            false
   1       1      A_1       1       1     B_{2g}       (n \rightarrow \pi^\star)               5.45          _              _            false
diff --git a/static/data/abs/tetrazine_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_NEVPT2_aug-cc-pVTZ.dat
index 81cdb1e0..750e8098 100644
--- a/static/data/abs/tetrazine_NEVPT2_aug-cc-pVTZ.dat
+++ b/static/data/abs/tetrazine_NEVPT2_aug-cc-pVTZ.dat
@@ -10,12 +10,12 @@
 # Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
   1       1      A_1       1       1     B_{3u}       (n \rightarrow \pi^\star)               2.35          _              _            false
   1       1      A_1       1       1     A_{u}        (n \rightarrow \pi^\star)               3.58          _              _            false
-  1       1      A_1       1       1     A_{g}        (n,n \rightarrow \pi^\star, \pi^\star)  4.61          _              _            false
+  1       1      A_1       1       1     A_{g}        (n,n \rightarrow \pi^\star, \pi^\star)  4.61          _              _            true
   1       1      A_1       1       1     B_{1g}       (n \rightarrow \pi^\star)               4.95          _              _            false
   1       1      A_1       1       1     B_{2u}       (\pi \rightarrow \pi^\star)             5.56          _              _            false
   1       1      A_1       1       1     B_{2g}       (n \rightarrow \pi^\star)               5.63          _              _            false
   1       1      A_1       2       1     A_{u}        (n \rightarrow \pi^\star)               5.62          _              _            false
-  1       1      A_1       1       1     B_{3g}       (n,n \rightarrow \pi^\star, \pi^\star)  6.15          _              _            false
+  1       1      A_1       1       1     B_{3g}       (n,n \rightarrow \pi^\star, \pi^\star)  6.15          _              _            true
   1       1      A_1       2       1     B_{2g}       (n \rightarrow \pi^\star)               6.13          _              _            false
   1       1      A_1       2       1     B_{1g}       (n \rightarrow \pi^\star)               6.76          _              _            false
   1       1      A_1       1       3     B_{3u}       (n \rightarrow \pi^\star)               1.73          _              _            false
@@ -25,5 +25,5 @@
   1       1      A_1       1       3     B_{2u}       (\pi \rightarrow \pi^\star)             4.58          _              _            false
   1       1      A_1       1       3     B_{2g}       (n \rightarrow \pi^\star)               5.27          _              _            false
   1       1      A_1       2       3     A_{u}        (n \rightarrow \pi^\star)               5.13          _              _            false
-  1       1      A_1       1       3     B_{3g}       (n,n \rightarrow \pi^\star, \pi^\star)  5.51          _              _            false
+  1       1      A_1       1       3     B_{3g}       (n,n \rightarrow \pi^\star, \pi^\star)  5.51          _              _            true
   1       1      A_1       2       3     B_{1u}       (\pi \rightarrow \pi^\star)             5.56          _              _            false
diff --git a/static/data/abs/tetrazine_exp.dat b/static/data/abs/tetrazine_exp.dat
index 2506c861..4e5e08c6 100644
--- a/static/data/abs/tetrazine_exp.dat
+++ b/static/data/abs/tetrazine_exp.dat
@@ -12,6 +12,6 @@
   1       1      A_1       1       1     A_{u}        (n \rightarrow \pi^\star)               3.6           _              _            false
   1       1      A_1       1       1     B_{2u}       (\pi \rightarrow \pi^\star)             4.97          _              _            false
   1       1      A_1       2       1     A_{u}        (n \rightarrow \pi^\star)               5.5           _              _            false
-  1       1      A_1       1       1     B_{3g}       (n,n \rightarrow \pi^\star, \pi^\star)  5.92          _              _            false
+  1       1      A_1       1       1     B_{3g}       (n,n \rightarrow \pi^\star, \pi^\star)  5.92          _              _            true
   1       1      A_1       1       3     B_{3u}       (n \rightarrow \pi^\star)               1.7           _              _            false
   1       1      A_1       1       3     A_{u}        (n \rightarrow \pi^\star)               2.90          _              _            false

From 9bce112b27cd65f33c2c50401739cbda7de790a5 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= <mveril@irsamc.ups-tlse.fr>
Date: Thu, 19 Mar 2020 18:06:29 +0100
Subject: [PATCH 22/26] Better design for publication page

---
 content/publications.html  | 17 ++++++++++++-----
 static/css/publi.css       |  4 ----
 static/js/createPubliUI.js |  2 +-
 3 files changed, 13 insertions(+), 10 deletions(-)

diff --git a/content/publications.html b/content/publications.html
index 23ff4219..9c8833a4 100644
--- a/content/publications.html
+++ b/content/publications.html
@@ -26,17 +26,24 @@ draft: false
     const spublis = spubliscite.format('data', { format: 'object' })
     for (const publi of spublis) {
       art=createPubliUI(publi,pubs.sets,true)
-      $(art).appendTo("<li/>").appendTo("#publis_ul")
+      $(art).appendTo("#publis_sets")
     }
     const odois=Array.from(pubs.others.keys())
     const opubliscite = await Cite.async(odois)
     const opublis = opubliscite.format('data', { format: 'object' })
     for (const publi of opublis) {
       art=createPubliUI(publi,pubs.others,true)
-      $(art).appendTo("<li/>").appendTo("#publis_ul")
+      $(art).appendTo("#publis_others")
     }
   }
 </script>
-<ul class="publis-list" id="publis_ul">
-
-</ul>
\ No newline at end of file
+<section class="publis-list" id="publis_sets">
+  <header>
+    <h2>Sets</h2>
+  </header>
+</section>
+<section class="publis" id="publis_others">
+  <header>
+    <h2>Others</h2>
+  </header>
+</section>
\ No newline at end of file
diff --git a/static/css/publi.css b/static/css/publi.css
index 47ab6b84..b8ed845f 100644
--- a/static/css/publi.css
+++ b/static/css/publi.css
@@ -5,10 +5,6 @@
   font-size: 20pt
 }
 
-ul.publis-list{
-  list-style: none
-}
-
 .publi ul.authors-list {
   list-style: none;
   margin: 0;
diff --git a/static/js/createPubliUI.js b/static/js/createPubliUI.js
index f4407c7e..48ac394d 100644
--- a/static/js/createPubliUI.js
+++ b/static/js/createPubliUI.js
@@ -2,7 +2,7 @@ function createPubliUI(publi,sets=new Map(),toolTips=false) {
   const art = $("<article/>").addClass("publi")
   art.className = "publi"
   if (sets.has(publi.DOI) && sets.get(publi.DOI)!==null) {
-    $("<h1/>").text(sets.get(publi.DOI)).appendTo(art)  
+    $("<header/>").append($("<h1/>").text(sets.get(publi.DOI))).appendTo(art)  
   }
   $("<a/>", {
     href: publi.URL,

From 24079012e838fa622914e02455745a86c0857a30 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= <mveril@irsamc.ups-tlse.fr>
Date: Fri, 20 Mar 2020 10:28:33 +0100
Subject: [PATCH 23/26] Delete active space data

---
 .../abs/cyanoacetylene_CASPT2(8,8)_aug-cc-pVDZ.dat | 14 --------------
 .../abs/cyanoacetylene_CASPT2(8,8)_aug-cc-pVTZ.dat | 14 --------------
 .../cyanoacetylene_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat  | 14 --------------
 .../cyanoacetylene_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat  | 14 --------------
 .../cyanoacetylene_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat  | 14 --------------
 .../cyanoacetylene_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat  | 14 --------------
 static/data/abs/cyanogen_CASPT2(8,8)_6-31+G(d).dat | 13 -------------
 .../data/abs/cyanogen_CASPT2(8,8)_aug-cc-pVDZ.dat  | 13 -------------
 .../data/abs/cyanogen_CASPT2(8,8)_aug-cc-pVQZ.dat  | 13 -------------
 .../data/abs/cyanogen_CASPT2(8,8)_aug-cc-pVTZ.dat  | 13 -------------
 .../data/abs/cyanogen_PC-NEVPT2(8,8)_6-31+G(d).dat | 13 -------------
 .../abs/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat    | 13 -------------
 .../abs/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVQZ.dat    | 13 -------------
 .../abs/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat    | 13 -------------
 .../data/abs/cyanogen_SC-NEVPT2(8,8)_6-31+G(d).dat | 13 -------------
 .../abs/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat    | 13 -------------
 .../abs/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVQZ.dat    | 13 -------------
 .../abs/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat    | 13 -------------
 .../abs/diacetylene_CASPT2(8,8)_aug-cc-pVDZ.dat    | 14 --------------
 .../abs/diacetylene_CASPT2(8,8)_aug-cc-pVTZ.dat    | 14 --------------
 .../abs/diacetylene_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat | 14 --------------
 .../abs/diacetylene_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat | 14 --------------
 .../abs/diacetylene_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat | 14 --------------
 .../abs/diacetylene_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat | 14 --------------
 .../data/fluo/cyanogen_CASPT2(8,8)_aug-cc-pVDZ.dat | 11 -----------
 .../data/fluo/cyanogen_CASPT2(8,8)_aug-cc-pVTZ.dat | 11 -----------
 .../fluo/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat   | 11 -----------
 .../fluo/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat   | 11 -----------
 .../fluo/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat   | 11 -----------
 .../fluo/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat   | 11 -----------
 30 files changed, 390 deletions(-)
 delete mode 100644 static/data/abs/cyanoacetylene_CASPT2(8,8)_aug-cc-pVDZ.dat
 delete mode 100644 static/data/abs/cyanoacetylene_CASPT2(8,8)_aug-cc-pVTZ.dat
 delete mode 100644 static/data/abs/cyanoacetylene_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat
 delete mode 100644 static/data/abs/cyanoacetylene_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat
 delete mode 100644 static/data/abs/cyanoacetylene_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat
 delete mode 100644 static/data/abs/cyanoacetylene_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat
 delete mode 100644 static/data/abs/cyanogen_CASPT2(8,8)_6-31+G(d).dat
 delete mode 100644 static/data/abs/cyanogen_CASPT2(8,8)_aug-cc-pVDZ.dat
 delete mode 100644 static/data/abs/cyanogen_CASPT2(8,8)_aug-cc-pVQZ.dat
 delete mode 100644 static/data/abs/cyanogen_CASPT2(8,8)_aug-cc-pVTZ.dat
 delete mode 100644 static/data/abs/cyanogen_PC-NEVPT2(8,8)_6-31+G(d).dat
 delete mode 100644 static/data/abs/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat
 delete mode 100644 static/data/abs/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVQZ.dat
 delete mode 100644 static/data/abs/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat
 delete mode 100644 static/data/abs/cyanogen_SC-NEVPT2(8,8)_6-31+G(d).dat
 delete mode 100644 static/data/abs/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat
 delete mode 100644 static/data/abs/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVQZ.dat
 delete mode 100644 static/data/abs/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat
 delete mode 100644 static/data/abs/diacetylene_CASPT2(8,8)_aug-cc-pVDZ.dat
 delete mode 100644 static/data/abs/diacetylene_CASPT2(8,8)_aug-cc-pVTZ.dat
 delete mode 100644 static/data/abs/diacetylene_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat
 delete mode 100644 static/data/abs/diacetylene_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat
 delete mode 100644 static/data/abs/diacetylene_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat
 delete mode 100644 static/data/abs/diacetylene_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat
 delete mode 100644 static/data/fluo/cyanogen_CASPT2(8,8)_aug-cc-pVDZ.dat
 delete mode 100644 static/data/fluo/cyanogen_CASPT2(8,8)_aug-cc-pVTZ.dat
 delete mode 100644 static/data/fluo/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat
 delete mode 100644 static/data/fluo/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat
 delete mode 100644 static/data/fluo/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat
 delete mode 100644 static/data/fluo/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat

diff --git a/static/data/abs/cyanoacetylene_CASPT2(8,8)_aug-cc-pVDZ.dat b/static/data/abs/cyanoacetylene_CASPT2(8,8)_aug-cc-pVDZ.dat
deleted file mode 100644
index 026d7dc2..00000000
--- a/static/data/abs/cyanoacetylene_CASPT2(8,8)_aug-cc-pVDZ.dat
+++ /dev/null
@@ -1,14 +0,0 @@
-# Molecule : Cyanoacetylene
-# Comment  : 
-# code     : 
-# method   : CASPT2(8,8),aug-cc-pVDZ
-# geom     : CC3,aug-CC-pVTZ
-# DOI      : 10.1021/acs.jctc.9b01216,true
-
-# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
-#######################  #######################  ########################################  ############# ####### ################### ##############
-# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     \Sigma^-     _                                       6.00          _              _            false
-  1       1      A_1       1       1     \Delta       _                                       6.26          _              _            false
-  1       1      A_1       1       3     \Sigma^+     _                                       4.47          _              _            false
-  1       1      A_1       1       3     \Delta       _                                       5.30          _              _            false
diff --git a/static/data/abs/cyanoacetylene_CASPT2(8,8)_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CASPT2(8,8)_aug-cc-pVTZ.dat
deleted file mode 100644
index bca6b5e7..00000000
--- a/static/data/abs/cyanoacetylene_CASPT2(8,8)_aug-cc-pVTZ.dat
+++ /dev/null
@@ -1,14 +0,0 @@
-# Molecule : Cyanoacetylene
-# Comment  : 
-# code     : 
-# method   : CASPT2(8,8),aug-cc-pVTZ
-# geom     : CC3,aug-CC-pVTZ
-# DOI      : 10.1021/acs.jctc.9b01216,true
-
-# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
-#######################  #######################  ########################################  ############# ####### ################### ##############
-# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     \Sigma^-     _                                       5.86          _              _            false
-  1       1      A_1       1       1     \Delta       _                                       6.13          _              _            false
-  1       1      A_1       1       3     \Sigma^+     _                                       4.45          _              _            false
-  1       1      A_1       1       3     \Delta       _                                       5.21          _              _            false
diff --git a/static/data/abs/cyanoacetylene_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat b/static/data/abs/cyanoacetylene_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat
deleted file mode 100644
index eebe3959..00000000
--- a/static/data/abs/cyanoacetylene_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat
+++ /dev/null
@@ -1,14 +0,0 @@
-# Molecule : Cyanoacetylene
-# Comment  : 
-# code     : Molpro
-# method   : PC-NEVPT2(8,8),aug-cc-pVDZ
-# geom     : CC3,aug-CC-pVTZ
-# DOI      : 10.1021/acs.jctc.9b01216,true
-
-# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
-#######################  #######################  ########################################  ############# ####### ################### ##############
-# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     \Sigma^-     _                                       5.93          _              _            false
-  1       1      A_1       1       1     \Delta       _                                       6.22          _              _            false
-  1       1      A_1       1       3     \Sigma^+     _                                       4.46          _              _            false
-  1       1      A_1       1       3     \Delta       _                                       5.28          _              _            false
diff --git a/static/data/abs/cyanoacetylene_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat
deleted file mode 100644
index 898bdaa0..00000000
--- a/static/data/abs/cyanoacetylene_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat
+++ /dev/null
@@ -1,14 +0,0 @@
-# Molecule : Cyanoacetylene
-# Comment  : 
-# code     : Molpro
-# method   : PC-NEVPT2(8,8),aug-cc-pVTZ
-# geom     : CC3,aug-CC-pVTZ
-# DOI      : 10.1021/acs.jctc.9b01216,true
-
-# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
-#######################  #######################  ########################################  ############# ####### ################### ##############
-# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     \Sigma^-     _                                       5.78          _              _            false
-  1       1      A_1       1       1     \Delta       _                                       6.10          _              _            false
-  1       1      A_1       1       3     \Sigma^+     _                                       4.45          _              _            false
-  1       1      A_1       1       3     \Delta       _                                       5.19          _              _            false
diff --git a/static/data/abs/cyanoacetylene_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat b/static/data/abs/cyanoacetylene_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat
deleted file mode 100644
index 7400cd09..00000000
--- a/static/data/abs/cyanoacetylene_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat
+++ /dev/null
@@ -1,14 +0,0 @@
-# Molecule : Cyanoacetylene
-# Comment  : 
-# code     : Molpro
-# method   : SC-NEVPT2(8,8),aug-cc-pVDZ
-# geom     : CC3,aug-CC-pVTZ
-# DOI      : 10.1021/acs.jctc.9b01216,true
-
-# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
-#######################  #######################  ########################################  ############# ####### ################### ##############
-# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     \Sigma^-     _                                       5.98          _              _            false
-  1       1      A_1       1       1     \Delta       _                                       6.27          _              _            false
-  1       1      A_1       1       3     \Sigma^+     _                                       4.51          _              _            false
-  1       1      A_1       1       3     \Delta       _                                       5.31          _              _            false
diff --git a/static/data/abs/cyanoacetylene_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat
deleted file mode 100644
index 2c2de4b6..00000000
--- a/static/data/abs/cyanoacetylene_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat
+++ /dev/null
@@ -1,14 +0,0 @@
-# Molecule : Cyanoacetylene
-# Comment  : 
-# code     : Molpro
-# method   : SC-NEVPT2(8,8),aug-cc-pVTZ
-# geom     : CC3,aug-CC-pVTZ
-# DOI      : 10.1021/acs.jctc.9b01216,true
-
-# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
-#######################  #######################  ########################################  ############# ####### ################### ##############
-# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     \Sigma^-     _                                       5.83          _              _            false
-  1       1      A_1       1       1     \Delta       _                                       6.14          _              _            false
-  1       1      A_1       1       3     \Sigma^+     _                                       4.49          _              _            false
-  1       1      A_1       1       3     \Delta       _                                       5.23          _              _            false
diff --git a/static/data/abs/cyanogen_CASPT2(8,8)_6-31+G(d).dat b/static/data/abs/cyanogen_CASPT2(8,8)_6-31+G(d).dat
deleted file mode 100644
index 7f541d0a..00000000
--- a/static/data/abs/cyanogen_CASPT2(8,8)_6-31+G(d).dat
+++ /dev/null
@@ -1,13 +0,0 @@
-# Molecule : Cyanogen
-# Comment  : 
-# code     : 
-# method   : CASPT2(8,8),6-31+G(d)
-# geom     : CC3,aug-CC-pVTZ
-# DOI      : 10.1021/acs.jctc.9b01216,true
-
-# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
-#######################  #######################  ########################################  ############# ####### ################### ##############
-# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     \Sigma_u^-   _                                       6.63          _              _            false
-  1       1      A_1       1       1     \Delta_u     _                                       6.93          _              _            false
-  1       1      A_1       1       3     \Sigma_u^+   _                                       4.91          _              _            false
diff --git a/static/data/abs/cyanogen_CASPT2(8,8)_aug-cc-pVDZ.dat b/static/data/abs/cyanogen_CASPT2(8,8)_aug-cc-pVDZ.dat
deleted file mode 100644
index 818140f9..00000000
--- a/static/data/abs/cyanogen_CASPT2(8,8)_aug-cc-pVDZ.dat
+++ /dev/null
@@ -1,13 +0,0 @@
-# Molecule : Cyanogen
-# Comment  : 
-# code     : 
-# method   : CASPT2(8,8),aug-cc-pVDZ
-# geom     : CC3,aug-CC-pVTZ
-# DOI      : 10.1021/acs.jctc.9b01216,true
-
-# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
-#######################  #######################  ########################################  ############# ####### ################### ##############
-# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     \Sigma_u^-   _                                       6.56          _              _            false
-  1       1      A_1       1       1     \Delta_u     _                                       6.84          _              _            false
-  1       1      A_1       1       3     \Sigma_u^+   _                                       4.89          _              _            false
diff --git a/static/data/abs/cyanogen_CASPT2(8,8)_aug-cc-pVQZ.dat b/static/data/abs/cyanogen_CASPT2(8,8)_aug-cc-pVQZ.dat
deleted file mode 100644
index ba76d9a6..00000000
--- a/static/data/abs/cyanogen_CASPT2(8,8)_aug-cc-pVQZ.dat
+++ /dev/null
@@ -1,13 +0,0 @@
-# Molecule : Cyanogen
-# Comment  : 
-# code     : 
-# method   : CASPT2(8,8),aug-cc-pVQZ
-# geom     : CC3,aug-CC-pVTZ
-# DOI      : 10.1021/acs.jctc.9b01216,true
-
-# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
-#######################  #######################  ########################################  ############# ####### ################### ##############
-# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     \Sigma_u^-   _                                       6.37          _              _            false
-  1       1      A_1       1       1     \Delta_u     _                                       6.66          _              _            false
-  1       1      A_1       1       3     \Sigma_u^+   _                                       4.86          _              _            false
diff --git a/static/data/abs/cyanogen_CASPT2(8,8)_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_CASPT2(8,8)_aug-cc-pVTZ.dat
deleted file mode 100644
index 198e9170..00000000
--- a/static/data/abs/cyanogen_CASPT2(8,8)_aug-cc-pVTZ.dat
+++ /dev/null
@@ -1,13 +0,0 @@
-# Molecule : Cyanogen
-# Comment  : 
-# code     : 
-# method   : CASPT2(8,8),aug-cc-pVTZ
-# geom     : CC3,aug-CC-pVTZ
-# DOI      : 10.1021/acs.jctc.9b01216,true
-
-# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
-#######################  #######################  ########################################  ############# ####### ################### ##############
-# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     \Sigma_u^-   _                                       6.40          _              _            false
-  1       1      A_1       1       1     \Delta_u     _                                       6.70          _              _            false
-  1       1      A_1       1       3     \Sigma_u^+   _                                       4.86          _              _            false
diff --git a/static/data/abs/cyanogen_PC-NEVPT2(8,8)_6-31+G(d).dat b/static/data/abs/cyanogen_PC-NEVPT2(8,8)_6-31+G(d).dat
deleted file mode 100644
index 1cd2913b..00000000
--- a/static/data/abs/cyanogen_PC-NEVPT2(8,8)_6-31+G(d).dat
+++ /dev/null
@@ -1,13 +0,0 @@
-# Molecule : Cyanogen
-# Comment  : 
-# code     : Molpro
-# method   : PC-NEVPT2(8,8),6-31+G(d)
-# geom     : CC3,aug-CC-pVTZ
-# DOI      : 10.1021/acs.jctc.9b01216,true
-
-# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
-#######################  #######################  ########################################  ############# ####### ################### ##############
-# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     \Sigma_u^-   _                                       6.56          _              _            false
-  1       1      A_1       1       1     \Delta_u     _                                       6.91          _              _            false
-  1       1      A_1       1       3     \Sigma_u^+   _                                       4.92          _              _            false
diff --git a/static/data/abs/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat b/static/data/abs/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat
deleted file mode 100644
index a38d0f71..00000000
--- a/static/data/abs/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat
+++ /dev/null
@@ -1,13 +0,0 @@
-# Molecule : Cyanogen
-# Comment  : 
-# code     : Molpro
-# method   : PC-NEVPT2(8,8),aug-cc-pVDZ
-# geom     : CC3,aug-CC-pVTZ
-# DOI      : 10.1021/acs.jctc.9b01216,true
-
-# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
-#######################  #######################  ########################################  ############# ####### ################### ##############
-# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     \Sigma_u^-   _                                       6.49          _              _            false
-  1       1      A_1       1       1     \Delta_u     _                                       6.81          _              _            false
-  1       1      A_1       1       3     \Sigma_u^+   _                                       4.91          _              _            false
diff --git a/static/data/abs/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVQZ.dat b/static/data/abs/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVQZ.dat
deleted file mode 100644
index 2f9de7af..00000000
--- a/static/data/abs/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVQZ.dat
+++ /dev/null
@@ -1,13 +0,0 @@
-# Molecule : Cyanogen
-# Comment  : 
-# code     : Molpro
-# method   : PC-NEVPT2(8,8),aug-cc-pVQZ
-# geom     : CC3,aug-CC-pVTZ
-# DOI      : 10.1021/acs.jctc.9b01216,true
-
-# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
-#######################  #######################  ########################################  ############# ####### ################### ##############
-# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     \Sigma_u^-   _                                       6.29          _              _            false
-  1       1      A_1       1       1     \Delta_u     _                                       6.63          _              _            false
-  1       1      A_1       1       3     \Sigma_u^+   _                                       4.89          _              _            false
diff --git a/static/data/abs/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat
deleted file mode 100644
index 26a4bfa7..00000000
--- a/static/data/abs/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat
+++ /dev/null
@@ -1,13 +0,0 @@
-# Molecule : Cyanogen
-# Comment  : 
-# code     : Molpro
-# method   : PC-NEVPT2(8,8),aug-cc-pVTZ
-# geom     : CC3,aug-CC-pVTZ
-# DOI      : 10.1021/acs.jctc.9b01216,true
-
-# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
-#######################  #######################  ########################################  ############# ####### ################### ##############
-# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     \Sigma_u^-   _                                       6.32          _              _            false
-  1       1      A_1       1       1     \Delta_u     _                                       6.66          _              _            false
-  1       1      A_1       1       3     \Sigma_u^+   _                                       4.88          _              _            false
diff --git a/static/data/abs/cyanogen_SC-NEVPT2(8,8)_6-31+G(d).dat b/static/data/abs/cyanogen_SC-NEVPT2(8,8)_6-31+G(d).dat
deleted file mode 100644
index d24bc664..00000000
--- a/static/data/abs/cyanogen_SC-NEVPT2(8,8)_6-31+G(d).dat
+++ /dev/null
@@ -1,13 +0,0 @@
-# Molecule : Cyanogen
-# Comment  : 
-# code     : Molpro
-# method   : SC-NEVPT2(8,8),6-31+G(d)
-# geom     : CC3,aug-CC-pVTZ
-# DOI      : 10.1021/acs.jctc.9b01216,true
-
-# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
-#######################  #######################  ########################################  ############# ####### ################### ##############
-# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     \Sigma_u^-   _                                       6.61          _              _            false
-  1       1      A_1       1       1     \Delta_u     _                                       6.95          _              _            false
-  1       1      A_1       1       3     \Sigma_u^+   _                                       4.96          _              _            false
diff --git a/static/data/abs/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat b/static/data/abs/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat
deleted file mode 100644
index 20b1e3e1..00000000
--- a/static/data/abs/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat
+++ /dev/null
@@ -1,13 +0,0 @@
-# Molecule : Cyanogen
-# Comment  : 
-# code     : Molpro
-# method   : SC-NEVPT2(8,8),aug-cc-pVDZ
-# geom     : CC3,aug-CC-pVTZ
-# DOI      : 10.1021/acs.jctc.9b01216,true
-
-# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
-#######################  #######################  ########################################  ############# ####### ################### ##############
-# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     \Sigma_u^-   _                                       6.54          _              _            false
-  1       1      A_1       1       1     \Delta_u     _                                       6.86          _              _            false
-  1       1      A_1       1       3     \Sigma_u^+   _                                       4.95          _              _            false
diff --git a/static/data/abs/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVQZ.dat b/static/data/abs/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVQZ.dat
deleted file mode 100644
index 801adcda..00000000
--- a/static/data/abs/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVQZ.dat
+++ /dev/null
@@ -1,13 +0,0 @@
-# Molecule : Cyanogen
-# Comment  : 
-# code     : Molpro
-# method   : SC-NEVPT2(8,8),aug-cc-pVQZ
-# geom     : CC3,aug-CC-pVTZ
-# DOI      : 10.1021/acs.jctc.9b01216,true
-
-# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
-#######################  #######################  ########################################  ############# ####### ################### ##############
-# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     \Sigma_u^-   _                                       6.34          _              _            false
-  1       1      A_1       1       1     \Delta_u     _                                       6.68          _              _            false
-  1       1      A_1       1       3     \Sigma_u^+   _                                       4.93          _              _            false
diff --git a/static/data/abs/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat b/static/data/abs/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat
deleted file mode 100644
index ac3d5382..00000000
--- a/static/data/abs/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat
+++ /dev/null
@@ -1,13 +0,0 @@
-# Molecule : Cyanogen
-# Comment  : 
-# code     : Molpro
-# method   : SC-NEVPT2(8,8),aug-cc-pVTZ
-# geom     : CC3,aug-CC-pVTZ
-# DOI      : 10.1021/acs.jctc.9b01216,true
-
-# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
-#######################  #######################  ########################################  ############# ####### ################### ##############
-# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     \Sigma_u^-   _                                       6.37          _              _            false
-  1       1      A_1       1       1     \Delta_u     _                                       6.71          _              _            false
-  1       1      A_1       1       3     \Sigma_u^+   _                                       4.92          _              _            false
diff --git a/static/data/abs/diacetylene_CASPT2(8,8)_aug-cc-pVDZ.dat b/static/data/abs/diacetylene_CASPT2(8,8)_aug-cc-pVDZ.dat
deleted file mode 100644
index f64a39f3..00000000
--- a/static/data/abs/diacetylene_CASPT2(8,8)_aug-cc-pVDZ.dat
+++ /dev/null
@@ -1,14 +0,0 @@
-# Molecule : Diacetylene
-# Comment  : 
-# code     : 
-# method   : CASPT2(8,8),aug-cc-pVDZ
-# geom     : CC3,aug-CC-pVTZ
-# DOI      : 10.1021/acs.jctc.9b01216,true
-
-# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
-#######################  #######################  ########################################  ############# ####### ################### ##############
-# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     \Sigma_u^-   _                                       5.56          _              _            false
-  1       1      A_1       1       1     \Delta_u     _                                       5.80          _              _            false
-  1       1      A_1       1       3     \Sigma_u^+   _                                       4.12          _              _            false
-  1       1      A_1       1       3     \Delta_u     _                                       4.89          _              _            false
diff --git a/static/data/abs/diacetylene_CASPT2(8,8)_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CASPT2(8,8)_aug-cc-pVTZ.dat
deleted file mode 100644
index d465cb8d..00000000
--- a/static/data/abs/diacetylene_CASPT2(8,8)_aug-cc-pVTZ.dat
+++ /dev/null
@@ -1,14 +0,0 @@
-# Molecule : Diacetylene
-# Comment  : 
-# code     : 
-# method   : CASPT2(8,8),aug-cc-pVTZ
-# geom     : CC3,aug-CC-pVTZ
-# DOI      : 10.1021/acs.jctc.9b01216,true
-
-# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
-#######################  #######################  ########################################  ############# ####### ################### ##############
-# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     \Sigma_u^-   _                                       5.43          _              _            false
-  1       1      A_1       1       1     \Delta_u     _                                       5.68          _              _            false
-  1       1      A_1       1       3     \Sigma_u^+   _                                       4.11          _              _            false
-  1       1      A_1       1       3     \Delta_u     _                                       4.81          _              _            false
diff --git a/static/data/abs/diacetylene_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat b/static/data/abs/diacetylene_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat
deleted file mode 100644
index 24badd96..00000000
--- a/static/data/abs/diacetylene_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat
+++ /dev/null
@@ -1,14 +0,0 @@
-# Molecule : Diacetylene
-# Comment  : 
-# code     : Molpro
-# method   : PC-NEVPT2(8,8),aug-cc-pVDZ
-# geom     : CC3,aug-CC-pVTZ
-# DOI      : 10.1021/acs.jctc.9b01216,true
-
-# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
-#######################  #######################  ########################################  ############# ####### ################### ##############
-# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     \Sigma_u^-   _                                       5.47          _              _            false
-  1       1      A_1       1       1     \Delta_u     _                                       5.73          _              _            false
-  1       1      A_1       1       3     \Sigma_u^+   _                                       4.09          _              _            false
-  1       1      A_1       1       3     \Delta_u     _                                       4.86          _              _            false
diff --git a/static/data/abs/diacetylene_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat
deleted file mode 100644
index cb216a2a..00000000
--- a/static/data/abs/diacetylene_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat
+++ /dev/null
@@ -1,14 +0,0 @@
-# Molecule : Diacetylene
-# Comment  : 
-# code     : Molpro
-# method   : PC-NEVPT2(8,8),aug-cc-pVTZ
-# geom     : CC3,aug-CC-pVTZ
-# DOI      : 10.1021/acs.jctc.9b01216,true
-
-# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
-#######################  #######################  ########################################  ############# ####### ################### ##############
-# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     \Sigma_u^-   _                                       5.33          _              _            false
-  1       1      A_1       1       1     \Delta_u     _                                       5.61          _              _            false
-  1       1      A_1       1       3     \Sigma_u^+   _                                       4.08          _              _            false
-  1       1      A_1       1       3     \Delta_u     _                                       4.78          _              _            false
diff --git a/static/data/abs/diacetylene_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat b/static/data/abs/diacetylene_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat
deleted file mode 100644
index 70d57028..00000000
--- a/static/data/abs/diacetylene_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat
+++ /dev/null
@@ -1,14 +0,0 @@
-# Molecule : Diacetylene
-# Comment  : 
-# code     : Molpro
-# method   : SC-NEVPT2(8,8),aug-cc-pVDZ
-# geom     : CC3,aug-CC-pVTZ
-# DOI      : 10.1021/acs.jctc.9b01216,true
-
-# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
-#######################  #######################  ########################################  ############# ####### ################### ##############
-# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     \Sigma_u^-   _                                       5.53          _              _            false
-  1       1      A_1       1       1     \Delta_u     _                                       5.78          _              _            false
-  1       1      A_1       1       3     \Sigma_u^+   _                                       4.14          _              _            false
-  1       1      A_1       1       3     \Delta_u     _                                       4.90          _              _            false
diff --git a/static/data/abs/diacetylene_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat
deleted file mode 100644
index afd177da..00000000
--- a/static/data/abs/diacetylene_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat
+++ /dev/null
@@ -1,14 +0,0 @@
-# Molecule : Diacetylene
-# Comment  : 
-# code     : Molpro
-# method   : SC-NEVPT2(8,8),aug-cc-pVTZ
-# geom     : CC3,aug-CC-pVTZ
-# DOI      : 10.1021/acs.jctc.9b01216,true
-
-# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
-#######################  #######################  ########################################  ############# ####### ################### ##############
-# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
-  1       1      A_1       1       1     \Sigma_u^-   _                                       5.39          _              _            false
-  1       1      A_1       1       1     \Delta_u     _                                       5.67          _              _            false
-  1       1      A_1       1       3     \Sigma_u^+   _                                       4.13          _              _            false
-  1       1      A_1       1       3     \Delta_u     _                                       4.82          _              _            false
diff --git a/static/data/fluo/cyanogen_CASPT2(8,8)_aug-cc-pVDZ.dat b/static/data/fluo/cyanogen_CASPT2(8,8)_aug-cc-pVDZ.dat
deleted file mode 100644
index acdd530a..00000000
--- a/static/data/fluo/cyanogen_CASPT2(8,8)_aug-cc-pVDZ.dat
+++ /dev/null
@@ -1,11 +0,0 @@
-# Molecule : Cyanogen
-# Comment  : 
-# code     : 
-# method   : CASPT2(8,8),aug-cc-pVDZ
-# geom     : CC3,aug-CC-pVTZ
-# DOI      : 10.1021/acs.jctc.9b01216,true
-
-# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
-#######################  #######################  ########################################  ############# ####### ################### ##############
-# Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       2       1     \Sigma_u^-   _                                       5.23          _              _            false
diff --git a/static/data/fluo/cyanogen_CASPT2(8,8)_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_CASPT2(8,8)_aug-cc-pVTZ.dat
deleted file mode 100644
index 91af8ceb..00000000
--- a/static/data/fluo/cyanogen_CASPT2(8,8)_aug-cc-pVTZ.dat
+++ /dev/null
@@ -1,11 +0,0 @@
-# Molecule : Cyanogen
-# Comment  : 
-# code     : 
-# method   : CASPT2(8,8),aug-cc-pVTZ
-# geom     : CC3,aug-CC-pVTZ
-# DOI      : 10.1021/acs.jctc.9b01216,true
-
-# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
-#######################  #######################  ########################################  ############# ####### ################### ##############
-# Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       2       1     \Sigma_u^-   _                                       5.07          _              _            false
diff --git a/static/data/fluo/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat b/static/data/fluo/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat
deleted file mode 100644
index 4e3e4ec5..00000000
--- a/static/data/fluo/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat
+++ /dev/null
@@ -1,11 +0,0 @@
-# Molecule : Cyanogen
-# Comment  : 
-# code     : Molpro
-# method   : PC-NEVPT2(8,8),aug-cc-pVDZ
-# geom     : CC3,aug-CC-pVTZ
-# DOI      : 10.1021/acs.jctc.9b01216,true
-
-# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
-#######################  #######################  ########################################  ############# ####### ################### ##############
-# Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       2       1     \Sigma_u^-   _                                       5.14          _              _            false
diff --git a/static/data/fluo/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat
deleted file mode 100644
index a23197e8..00000000
--- a/static/data/fluo/cyanogen_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat
+++ /dev/null
@@ -1,11 +0,0 @@
-# Molecule : Cyanogen
-# Comment  : 
-# code     : Molpro
-# method   : PC-NEVPT2(8,8),aug-cc-pVTZ
-# geom     : CC3,aug-CC-pVTZ
-# DOI      : 10.1021/acs.jctc.9b01216,true
-
-# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
-#######################  #######################  ########################################  ############# ####### ################### ##############
-# Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       2       1     \Sigma_u^-   _                                       4.97          _              _            false
diff --git a/static/data/fluo/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat b/static/data/fluo/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat
deleted file mode 100644
index d56becbc..00000000
--- a/static/data/fluo/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat
+++ /dev/null
@@ -1,11 +0,0 @@
-# Molecule : Cyanogen
-# Comment  : 
-# code     : Molpro
-# method   : SC-NEVPT2(8,8),aug-cc-pVDZ
-# geom     : CC3,aug-CC-pVTZ
-# DOI      : 10.1021/acs.jctc.9b01216,true
-
-# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
-#######################  #######################  ########################################  ############# ####### ################### ##############
-# Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       2       1     \Sigma_u^-   _                                       5.17          _              _            false
diff --git a/static/data/fluo/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat b/static/data/fluo/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat
deleted file mode 100644
index 92c37d06..00000000
--- a/static/data/fluo/cyanogen_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat
+++ /dev/null
@@ -1,11 +0,0 @@
-# Molecule : Cyanogen
-# Comment  : 
-# code     : Molpro
-# method   : SC-NEVPT2(8,8),aug-cc-pVTZ
-# geom     : CC3,aug-CC-pVTZ
-# DOI      : 10.1021/acs.jctc.9b01216,true
-
-# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe
-#######################  #######################  ########################################  ############# ####### ################### ##############
-# Number  Spin  Symm       Number  Spin  Symm         type                                    E_fluo        %T1            f            is unsafe
-  1       1      A_1       2       1     \Sigma_u^-   _                                       5.01          _              _            false

From 110d8e98192244a2812fdb7b120e2199e91418d3 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= <mveril@irsamc.ups-tlse.fr>
Date: Fri, 20 Mar 2020 10:32:24 +0100
Subject: [PATCH 24/26] Add CBS to experimental

---
 static/data/abs/acetaldehyde_exp.dat          | 2 +-
 static/data/abs/acetone_exp.dat               | 2 +-
 static/data/abs/acetylene_exp.dat             | 2 +-
 static/data/abs/acrolein_exp.dat              | 2 +-
 static/data/abs/ammonia_exp.dat               | 2 +-
 static/data/abs/benzene_exp.dat               | 2 +-
 static/data/abs/butadiene_exp.dat             | 2 +-
 static/data/abs/carbon_monoxide_exp.dat       | 2 +-
 static/data/abs/cyanoacetylene_exp.dat        | 2 +-
 static/data/abs/cyanoformaldehyde_exp.dat     | 2 +-
 static/data/abs/cyanogen_exp.dat              | 2 +-
 static/data/abs/cyclopentadiene_exp.dat       | 2 +-
 static/data/abs/cyclopropene_exp.dat          | 2 +-
 static/data/abs/cyclopropenone_exp.dat        | 2 +-
 static/data/abs/diacetylene_exp.dat           | 2 +-
 static/data/abs/diazomethane_exp.dat          | 2 +-
 static/data/abs/dinitrogen_exp.dat            | 2 +-
 static/data/abs/ethylene_exp.dat              | 2 +-
 static/data/abs/formaldehyde_exp.dat          | 2 +-
 static/data/abs/formamide_exp.dat             | 2 +-
 static/data/abs/furan_exp.dat                 | 2 +-
 static/data/abs/glyoxal_exp.dat               | 2 +-
 static/data/abs/hydrogen_sulfide_exp.dat      | 2 +-
 static/data/abs/imidazole_exp.dat             | 2 +-
 static/data/abs/isobutene_exp.dat             | 2 +-
 static/data/abs/ketene_exp.dat                | 2 +-
 static/data/abs/methylenecyclopropene_exp.dat | 2 +-
 static/data/abs/nitrosomethane_exp.dat        | 2 +-
 static/data/abs/propynal_exp.dat              | 2 +-
 static/data/abs/pyrazine_exp.dat              | 2 +-
 static/data/abs/pyridazine_exp.dat            | 2 +-
 static/data/abs/pyridine_exp.dat              | 2 +-
 static/data/abs/pyrimidine_exp.dat            | 2 +-
 static/data/abs/pyrrole_exp.dat               | 2 +-
 static/data/abs/tetrazine_exp.dat             | 2 +-
 static/data/abs/thioacetone_exp.dat           | 2 +-
 static/data/abs/thioformaldehyde_exp.dat      | 2 +-
 static/data/abs/thiophene_exp.dat             | 2 +-
 static/data/abs/thiopropynal_exp.dat          | 2 +-
 static/data/abs/triazine_exp.dat              | 2 +-
 static/data/abs/water_exp.dat                 | 2 +-
 41 files changed, 41 insertions(+), 41 deletions(-)

diff --git a/static/data/abs/acetaldehyde_exp.dat b/static/data/abs/acetaldehyde_exp.dat
index 5dd80da3..01f0f214 100644
--- a/static/data/abs/acetaldehyde_exp.dat
+++ b/static/data/abs/acetaldehyde_exp.dat
@@ -1,7 +1,7 @@
 # Molecule : Acetaldehyde
 # Comment  : 
 # code     : 
-# method   : experimental
+# method   : experimental,CBS
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
diff --git a/static/data/abs/acetone_exp.dat b/static/data/abs/acetone_exp.dat
index 81d93a6f..ef9aaa7b 100644
--- a/static/data/abs/acetone_exp.dat
+++ b/static/data/abs/acetone_exp.dat
@@ -1,7 +1,7 @@
 # Molecule : Acetone
 # Comment  : 
 # code     : 
-# method   : experimental
+# method   : experimental,CBS
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.9b01216
 
diff --git a/static/data/abs/acetylene_exp.dat b/static/data/abs/acetylene_exp.dat
index ceb85524..f883fb65 100644
--- a/static/data/abs/acetylene_exp.dat
+++ b/static/data/abs/acetylene_exp.dat
@@ -1,7 +1,7 @@
 # Molecule : Acetylene
 # Comment  : 
 # code     : 
-# method   : experimental
+# method   : experimental,CBS
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
diff --git a/static/data/abs/acrolein_exp.dat b/static/data/abs/acrolein_exp.dat
index dabf6b23..23a5e3ea 100644
--- a/static/data/abs/acrolein_exp.dat
+++ b/static/data/abs/acrolein_exp.dat
@@ -1,7 +1,7 @@
 # Molecule : Acrolein
 # Comment  : 
 # code     : 
-# method   : experimental
+# method   : experimental,CBS
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.9b01216
 
diff --git a/static/data/abs/ammonia_exp.dat b/static/data/abs/ammonia_exp.dat
index bcac6ed1..a76d66ce 100644
--- a/static/data/abs/ammonia_exp.dat
+++ b/static/data/abs/ammonia_exp.dat
@@ -1,7 +1,7 @@
 # Molecule : Ammonia
 # Comment  : 
 # code     : 
-# method   : experimental
+# method   : experimental,CBS
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
diff --git a/static/data/abs/benzene_exp.dat b/static/data/abs/benzene_exp.dat
index ce6d8d66..b19a9713 100644
--- a/static/data/abs/benzene_exp.dat
+++ b/static/data/abs/benzene_exp.dat
@@ -1,7 +1,7 @@
 # Molecule : Benzene
 # Comment  : 
 # code     : 
-# method   : experimental
+# method   : experimental,CBS
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.9b01216
 
diff --git a/static/data/abs/butadiene_exp.dat b/static/data/abs/butadiene_exp.dat
index e81dbb54..69f38b5b 100644
--- a/static/data/abs/butadiene_exp.dat
+++ b/static/data/abs/butadiene_exp.dat
@@ -1,7 +1,7 @@
 # Molecule : Butadiene
 # Comment  : 
 # code     : 
-# method   : experimental
+# method   : experimental,CBS
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.9b01216
 
diff --git a/static/data/abs/carbon_monoxide_exp.dat b/static/data/abs/carbon_monoxide_exp.dat
index fbaefd34..9a707c69 100644
--- a/static/data/abs/carbon_monoxide_exp.dat
+++ b/static/data/abs/carbon_monoxide_exp.dat
@@ -1,7 +1,7 @@
 # Molecule : Carbon monoxide
 # Comment  : 
 # code     : 
-# method   : experimental
+# method   : experimental,CBS
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
diff --git a/static/data/abs/cyanoacetylene_exp.dat b/static/data/abs/cyanoacetylene_exp.dat
index 9f1429dd..f384cfaa 100644
--- a/static/data/abs/cyanoacetylene_exp.dat
+++ b/static/data/abs/cyanoacetylene_exp.dat
@@ -1,7 +1,7 @@
 # Molecule : Cyanoacetylene
 # Comment  : 
 # code     : 
-# method   : experimental
+# method   : experimental,CBS
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.9b01216
 
diff --git a/static/data/abs/cyanoformaldehyde_exp.dat b/static/data/abs/cyanoformaldehyde_exp.dat
index 8b6b7925..416224b4 100644
--- a/static/data/abs/cyanoformaldehyde_exp.dat
+++ b/static/data/abs/cyanoformaldehyde_exp.dat
@@ -1,7 +1,7 @@
 # Molecule : Cyanoformaldehyde
 # Comment  : 
 # code     : 
-# method   : experimental
+# method   : experimental,CBS
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.9b01216
 
diff --git a/static/data/abs/cyanogen_exp.dat b/static/data/abs/cyanogen_exp.dat
index 6838f532..99974990 100644
--- a/static/data/abs/cyanogen_exp.dat
+++ b/static/data/abs/cyanogen_exp.dat
@@ -1,7 +1,7 @@
 # Molecule : Cyanogen
 # Comment  : 
 # code     : 
-# method   : experimental
+# method   : experimental,CBS
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.9b01216
 
diff --git a/static/data/abs/cyclopentadiene_exp.dat b/static/data/abs/cyclopentadiene_exp.dat
index d81099d7..25834fdc 100644
--- a/static/data/abs/cyclopentadiene_exp.dat
+++ b/static/data/abs/cyclopentadiene_exp.dat
@@ -1,7 +1,7 @@
 # Molecule : Cyclopentadiene
 # Comment  : 
 # code     : 
-# method   : experimental
+# method   : experimental,CBS
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.9b01216
 
diff --git a/static/data/abs/cyclopropene_exp.dat b/static/data/abs/cyclopropene_exp.dat
index 32f0c16c..cd0e83fe 100644
--- a/static/data/abs/cyclopropene_exp.dat
+++ b/static/data/abs/cyclopropene_exp.dat
@@ -1,7 +1,7 @@
 # Molecule : Cyclopropene
 # Comment  : 
 # code     : 
-# method   : experimental
+# method   : experimental,CBS
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
diff --git a/static/data/abs/cyclopropenone_exp.dat b/static/data/abs/cyclopropenone_exp.dat
index 932ea835..7ba47b63 100644
--- a/static/data/abs/cyclopropenone_exp.dat
+++ b/static/data/abs/cyclopropenone_exp.dat
@@ -1,7 +1,7 @@
 # Molecule : Cyclopropenone
 # Comment  : 
 # code     : 
-# method   : experimental
+# method   : experimental,CBS
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.9b01216
 
diff --git a/static/data/abs/diacetylene_exp.dat b/static/data/abs/diacetylene_exp.dat
index de74d622..fb196215 100644
--- a/static/data/abs/diacetylene_exp.dat
+++ b/static/data/abs/diacetylene_exp.dat
@@ -1,7 +1,7 @@
 # Molecule : Diacetylene
 # Comment  : 
 # code     : 
-# method   : experimental
+# method   : experimental,CBS
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.9b01216
 
diff --git a/static/data/abs/diazomethane_exp.dat b/static/data/abs/diazomethane_exp.dat
index 8bb7073c..af0c9b7c 100644
--- a/static/data/abs/diazomethane_exp.dat
+++ b/static/data/abs/diazomethane_exp.dat
@@ -1,7 +1,7 @@
 # Molecule : Diazomethane
 # Comment  : 
 # code     : 
-# method   : experimental
+# method   : experimental,CBS
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
diff --git a/static/data/abs/dinitrogen_exp.dat b/static/data/abs/dinitrogen_exp.dat
index 39aa674d..ff794cf0 100644
--- a/static/data/abs/dinitrogen_exp.dat
+++ b/static/data/abs/dinitrogen_exp.dat
@@ -1,7 +1,7 @@
 # Molecule : Dinitrogen
 # Comment  : 
 # code     : 
-# method   : experimental
+# method   : experimental,CBS
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
diff --git a/static/data/abs/ethylene_exp.dat b/static/data/abs/ethylene_exp.dat
index 6aff8a3a..268e878c 100644
--- a/static/data/abs/ethylene_exp.dat
+++ b/static/data/abs/ethylene_exp.dat
@@ -1,7 +1,7 @@
 # Molecule : Ethylene
 # Comment  : 
 # code     : 
-# method   : experimental
+# method   : experimental,CBS
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
diff --git a/static/data/abs/formaldehyde_exp.dat b/static/data/abs/formaldehyde_exp.dat
index d3ad9f4c..2cab41df 100644
--- a/static/data/abs/formaldehyde_exp.dat
+++ b/static/data/abs/formaldehyde_exp.dat
@@ -1,7 +1,7 @@
 # Molecule : Formaldehyde
 # Comment  : 
 # code     : 
-# method   : experimental
+# method   : experimental,CBS
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
diff --git a/static/data/abs/formamide_exp.dat b/static/data/abs/formamide_exp.dat
index 51e572dd..f67db0d7 100644
--- a/static/data/abs/formamide_exp.dat
+++ b/static/data/abs/formamide_exp.dat
@@ -1,7 +1,7 @@
 # Molecule : Formamide
 # Comment  : 
 # code     : 
-# method   : experimental
+# method   : experimental,CBS
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
diff --git a/static/data/abs/furan_exp.dat b/static/data/abs/furan_exp.dat
index 41d8a46c..a9a1269b 100644
--- a/static/data/abs/furan_exp.dat
+++ b/static/data/abs/furan_exp.dat
@@ -1,7 +1,7 @@
 # Molecule : Furan
 # Comment  : 
 # code     : 
-# method   : experimental
+# method   : experimental,CBS
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.9b01216
 
diff --git a/static/data/abs/glyoxal_exp.dat b/static/data/abs/glyoxal_exp.dat
index 2b2713ba..3388d577 100644
--- a/static/data/abs/glyoxal_exp.dat
+++ b/static/data/abs/glyoxal_exp.dat
@@ -1,7 +1,7 @@
 # Molecule : Glyoxal
 # Comment  : 
 # code     : 
-# method   : experimental
+# method   : experimental,CBS
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.9b01216
 
diff --git a/static/data/abs/hydrogen_sulfide_exp.dat b/static/data/abs/hydrogen_sulfide_exp.dat
index 41d3f551..2d6b3560 100644
--- a/static/data/abs/hydrogen_sulfide_exp.dat
+++ b/static/data/abs/hydrogen_sulfide_exp.dat
@@ -1,7 +1,7 @@
 # Molecule : Hydrogen sulfide
 # Comment  : 
 # code     : 
-# method   : experimental
+# method   : experimental,CBS
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
diff --git a/static/data/abs/imidazole_exp.dat b/static/data/abs/imidazole_exp.dat
index 1bf3f719..bbd0c099 100644
--- a/static/data/abs/imidazole_exp.dat
+++ b/static/data/abs/imidazole_exp.dat
@@ -1,7 +1,7 @@
 # Molecule : Imidazole
 # Comment  : 
 # code     : 
-# method   : experimental
+# method   : experimental,CBS
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.9b01216
 
diff --git a/static/data/abs/isobutene_exp.dat b/static/data/abs/isobutene_exp.dat
index 5b2534cd..36b880ec 100644
--- a/static/data/abs/isobutene_exp.dat
+++ b/static/data/abs/isobutene_exp.dat
@@ -1,7 +1,7 @@
 # Molecule : Isobutene
 # Comment  : 
 # code     : 
-# method   : experimental
+# method   : experimental,CBS
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.9b01216
 
diff --git a/static/data/abs/ketene_exp.dat b/static/data/abs/ketene_exp.dat
index 07163ede..ac98c68b 100644
--- a/static/data/abs/ketene_exp.dat
+++ b/static/data/abs/ketene_exp.dat
@@ -1,7 +1,7 @@
 # Molecule : Ketene
 # Comment  : 
 # code     : 
-# method   : experimental
+# method   : experimental,CBS
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
diff --git a/static/data/abs/methylenecyclopropene_exp.dat b/static/data/abs/methylenecyclopropene_exp.dat
index 75dcafd6..1a604b3a 100644
--- a/static/data/abs/methylenecyclopropene_exp.dat
+++ b/static/data/abs/methylenecyclopropene_exp.dat
@@ -1,7 +1,7 @@
 # Molecule : Methylenecyclopropene
 # Comment  : 
 # code     : 
-# method   : experimental
+# method   : experimental,CBS
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.9b01216
 
diff --git a/static/data/abs/nitrosomethane_exp.dat b/static/data/abs/nitrosomethane_exp.dat
index 0412e959..ebbf65ba 100644
--- a/static/data/abs/nitrosomethane_exp.dat
+++ b/static/data/abs/nitrosomethane_exp.dat
@@ -1,7 +1,7 @@
 # Molecule : Nitrosomethane
 # Comment  : 
 # code     : 
-# method   : experimental
+# method   : experimental,CBS
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
diff --git a/static/data/abs/propynal_exp.dat b/static/data/abs/propynal_exp.dat
index edb403ae..9b5c67ff 100644
--- a/static/data/abs/propynal_exp.dat
+++ b/static/data/abs/propynal_exp.dat
@@ -1,7 +1,7 @@
 # Molecule : Propynal
 # Comment  : 
 # code     : 
-# method   : experimental
+# method   : experimental,CBS
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.9b01216
 
diff --git a/static/data/abs/pyrazine_exp.dat b/static/data/abs/pyrazine_exp.dat
index feb1e9dd..68985a4f 100644
--- a/static/data/abs/pyrazine_exp.dat
+++ b/static/data/abs/pyrazine_exp.dat
@@ -1,7 +1,7 @@
 # Molecule : Pyrazine
 # Comment  : 
 # code     : 
-# method   : experimental
+# method   : experimental,CBS
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.9b01216
 
diff --git a/static/data/abs/pyridazine_exp.dat b/static/data/abs/pyridazine_exp.dat
index 93678c07..3b0a35ea 100644
--- a/static/data/abs/pyridazine_exp.dat
+++ b/static/data/abs/pyridazine_exp.dat
@@ -1,7 +1,7 @@
 # Molecule : Pyridazine
 # Comment  : 
 # code     : 
-# method   : experimental
+# method   : experimental,CBS
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.9b01216
 
diff --git a/static/data/abs/pyridine_exp.dat b/static/data/abs/pyridine_exp.dat
index 7e34a6c4..3779e92e 100644
--- a/static/data/abs/pyridine_exp.dat
+++ b/static/data/abs/pyridine_exp.dat
@@ -1,7 +1,7 @@
 # Molecule : Pyridine
 # Comment  : 
 # code     : 
-# method   : experimental
+# method   : experimental,CBS
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.9b01216
 
diff --git a/static/data/abs/pyrimidine_exp.dat b/static/data/abs/pyrimidine_exp.dat
index 793638d8..2a561bec 100644
--- a/static/data/abs/pyrimidine_exp.dat
+++ b/static/data/abs/pyrimidine_exp.dat
@@ -1,7 +1,7 @@
 # Molecule : Pyrimidine
 # Comment  : 
 # code     : 
-# method   : experimental
+# method   : experimental,CBS
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.9b01216
 
diff --git a/static/data/abs/pyrrole_exp.dat b/static/data/abs/pyrrole_exp.dat
index c8f99ad9..c0257400 100644
--- a/static/data/abs/pyrrole_exp.dat
+++ b/static/data/abs/pyrrole_exp.dat
@@ -1,7 +1,7 @@
 # Molecule : Pyrrole
 # Comment  : 
 # code     : 
-# method   : experimental
+# method   : experimental,CBS
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.9b01216
 
diff --git a/static/data/abs/tetrazine_exp.dat b/static/data/abs/tetrazine_exp.dat
index 4e5e08c6..b66b3ec1 100644
--- a/static/data/abs/tetrazine_exp.dat
+++ b/static/data/abs/tetrazine_exp.dat
@@ -1,7 +1,7 @@
 # Molecule : Tetrazine
 # Comment  : 
 # code     : 
-# method   : experimental
+# method   : experimental,CBS
 # geom     : experimental
 # DOI      : 10.1021/acs.jctc.9b01216
 
diff --git a/static/data/abs/thioacetone_exp.dat b/static/data/abs/thioacetone_exp.dat
index 4f03a5e7..2828c2b7 100644
--- a/static/data/abs/thioacetone_exp.dat
+++ b/static/data/abs/thioacetone_exp.dat
@@ -1,7 +1,7 @@
 # Molecule : Thioacetone
 # Comment  : 
 # code     : 
-# method   : experimental
+# method   : experimental,CBS
 # geom     : experimental
 # DOI      : 10.1021/acs.jctc.9b01216
 
diff --git a/static/data/abs/thioformaldehyde_exp.dat b/static/data/abs/thioformaldehyde_exp.dat
index c0a8fc04..38d36e55 100644
--- a/static/data/abs/thioformaldehyde_exp.dat
+++ b/static/data/abs/thioformaldehyde_exp.dat
@@ -1,7 +1,7 @@
 # Molecule : Thioformaldehyde
 # Comment  : 
 # code     : 
-# method   : experimental
+# method   : experimental,CBS
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
diff --git a/static/data/abs/thiophene_exp.dat b/static/data/abs/thiophene_exp.dat
index 8339b0be..6c313814 100644
--- a/static/data/abs/thiophene_exp.dat
+++ b/static/data/abs/thiophene_exp.dat
@@ -1,7 +1,7 @@
 # Molecule : Thiophene
 # Comment  : 
 # code     : 
-# method   : experimental
+# method   : experimental,CBS
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.9b01216
 
diff --git a/static/data/abs/thiopropynal_exp.dat b/static/data/abs/thiopropynal_exp.dat
index 74fdfc30..60cf567c 100644
--- a/static/data/abs/thiopropynal_exp.dat
+++ b/static/data/abs/thiopropynal_exp.dat
@@ -1,7 +1,7 @@
 # Molecule : Thiopropynal
 # Comment  : 
 # code     : 
-# method   : experimental
+# method   : experimental,CBS
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.9b01216
 
diff --git a/static/data/abs/triazine_exp.dat b/static/data/abs/triazine_exp.dat
index 04dcdc70..d7b926f0 100644
--- a/static/data/abs/triazine_exp.dat
+++ b/static/data/abs/triazine_exp.dat
@@ -1,7 +1,7 @@
 # Molecule : Triazine
 # Comment  : 
 # code     : 
-# method   : experimental
+# method   : experimental,CBS
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.9b01216
 
diff --git a/static/data/abs/water_exp.dat b/static/data/abs/water_exp.dat
index 89dc89f8..241d3c01 100644
--- a/static/data/abs/water_exp.dat
+++ b/static/data/abs/water_exp.dat
@@ -1,7 +1,7 @@
 # Molecule : Water
 # Comment  : 
 # code     : 
-# method   : experimental
+# method   : experimental,CBS
 # geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 

From b9919ef184ec3c41ece2be9f9b884046b995c04d Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= <mveril@irsamc.ups-tlse.fr>
Date: Fri, 20 Mar 2020 11:09:48 +0100
Subject: [PATCH 25/26] Change excitationTypes names

---
 static/js/data.js | 18 +++++++++---------
 1 file changed, 9 insertions(+), 9 deletions(-)

diff --git a/static/js/data.js b/static/js/data.js
index 5d751b65..568981d4 100644
--- a/static/js/data.js
+++ b/static/js/data.js
@@ -1,12 +1,12 @@
 class excitationTypes {
-  static get VALENCE() { return new excitationType(1<< 1, new description("VALENCE")) }
-  static get RYDBERG() { return new excitationType(1 << 2, new description("RYDBERG")) }
+  static get Valence() { return new excitationType(1<< 1, new description("Valence")) }
+  static get Rydberg() { return new excitationType(1 << 2, new description("Rydberg")) }
   static get PiPis() { return new excitationType(1 << 3, new description(String.raw`\pi \rightarrow \pi^\star`,true)) }
   static get nPis() { return new excitationType(1 << 4, new description(String.raw`n \rightarrow \pi^\star`,true)) }
   static get Single() { return new excitationType(1 << 5, new description("Single")) }
   static get Double() { return new excitationType(1 << 6, new description("Double")) }
-  static get Singlet() { return new excitationType(1 << 7, new description("Singlet")) }
-  static get Triplet() { return new excitationType(1 << 8, new description("Triplet")) }
+  static get SingletSinglet() { return new excitationType(1 << 7, new description(String.raw`\mathrm{Singlet} \rightarrow \mathrm{Singlet}`,true)) }
+  static get SingletTriplet() { return new excitationType(1 << 8, new description(String.raw`\mathrm{Singlet} \rightarrow \mathrm{Triplet}`,true)) }
   // Max bit shifts is 31 because int are int32 So 1 << 31 are -2147483648
   static get Others() { return new excitationType(1 << 31, new description("Others"))}
   static get All() { return EnumUltils.getAll(this,excitationType)}
@@ -168,18 +168,18 @@ class excitationBase {
             this.type.Value = this.type | excitationTypes.PiPis
           }
         } else if (ty.includes(String.raw`\mathrm{R}`)) {
-          this.type.Value = this.type | excitationTypes.RYDBERG
+          this.type.Value = this.type | excitationTypes.Rydberg
         } else if (ty.includes(String.raw`\mathrm{V}`)) {
-          this.type.Value = this.type | excitationTypes.VALENCE
+          this.type.Value = this.type | excitationTypes.Valence
         }
       }
     }
     switch (final.multiplicity) {
       case 1:
-        this.type.Value=this.type|excitationTypes.Singlet
+        this.type.Value=this.type|excitationTypes.SingletSinglet
         break;
       case 3:
-        this.type.Value=this.type|excitationTypes.Triplet
+        this.type.Value=this.type|excitationTypes.SingletTriplet
         break;
     }
     if (this.type.Value==0) {
@@ -235,7 +235,7 @@ class dataFileBase {
         return (JSON.stringify(e.initial)===JSON.stringify(ex.initial)) && (JSON.stringify(e.final)===JSON.stringify(ex.final))
       })
       if(ex2!==undefined){
-        console.assert(ex.type==0 || (ex2.type^(excitationTypes.RYDBERG | excitationTypes.VALENCE)==ex.type^(excitationTypes.RYDBERG | excitationTypes.VALENCE)),"Excitation type error",[ex,ex2,data.sourceFile])
+        console.assert(ex.type==0 || (ex2.type^(excitationTypes.Rydberg | excitationTypes.Valence)==ex.type^(excitationTypes.Rydberg | excitationTypes.Valence)),"Excitation type error",[ex,ex2,data.sourceFile])
         ex.type=ex2.type
       }
     }

From b171001b38ffab76aba47ef3cc66cbd7b75e01cc Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= <mveril@irsamc.ups-tlse.fr>
Date: Fri, 20 Mar 2020 11:10:56 +0100
Subject: [PATCH 26/26] Remove cache for text files

---
 static/js/getTextFromFile.js | 1 +
 1 file changed, 1 insertion(+)

diff --git a/static/js/getTextFromFile.js b/static/js/getTextFromFile.js
index 12ab05bb..c0c0dda2 100644
--- a/static/js/getTextFromFile.js
+++ b/static/js/getTextFromFile.js
@@ -1,6 +1,7 @@
 async function getTextFromFileUrlAsync(url) {
   return new Promise(function (resolve, reject) {
   var req = new XMLHttpRequest();
+  req.setRequestHeader("Cache-Control: no-cache, no-store, must-revalidate")
   req.open("GET",url, true);
   req.onreadystatechange = function() {
     if (req.readyState == 4) {