From b2834312f7a3fe0e88f7a0c824447276ddcebdfb Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Fri, 21 Feb 2020 12:04:26 +0100 Subject: [PATCH 01/25] Try support quest#2 format --- tools/lib/Format.py | 4 +++- tools/lib/data.py | 37 +++++++++++++++++++++++++++++++++++++ 2 files changed, 40 insertions(+), 1 deletion(-) diff --git a/tools/lib/Format.py b/tools/lib/Format.py index e76c1bb4..4763e8e5 100644 --- a/tools/lib/Format.py +++ b/tools/lib/Format.py @@ -3,4 +3,6 @@ from enum import IntEnum,auto,unique class Format(IntEnum): LINE=auto() COLUMN=auto() - TBE=auto() \ No newline at end of file + DOUBLECOLUMN=auto() + TBE=auto() + DOUBLETBE=auto() \ No newline at end of file diff --git a/tools/lib/data.py b/tools/lib/data.py index eb1a17f9..bc2312af 100644 --- a/tools/lib/data.py +++ b/tools/lib/data.py @@ -136,6 +136,43 @@ class dataFileBase(object): for value in datacls.values(): datalist.append(value) return datalist + elif format==Format.DOUBLECOLUMN: + subtablesindex=getSubtableIndex(table) + for first, last in subtablesindex: + mymolecule=table[first,0] + mytrans=table[first:first+1,1] + for i,mystr in enumerate(mytrans)): + mystr=mytrans[i] + try: + mathsoup=TexSoup(mystr) + except: + print(f"Error when parsing latex state: {mystr}") + exit(-1) + newCommand.runAll(mathsoup,commands) + mytrans[i]=str(mathsoup) + for col in range(3,np.size(table,1)): + col=table[:,col] + mybasis=col[2] + for index,cell in enumerate(col[first:last+1]): + mymethod=method(str(table[index,2],mybasis)) + if str(cell)!="": + m=re.match(r"(?P[-+]?\d*\.?\d+)\s*\((?:(?P\d*\.?\d+)\%)|(?P\d*\.?\d+)\)") + val,unsafe=getValFromCell(m.group("value")) + T1=m.group("T1") + finst=finsts[index] + if (mymolecule,mymethod) in datacls: + data=datacls[(mymolecule,mymethod)] + else: + data=AbsDataFile() + data.molecule=mymolecule + data.method=mymethod + infin=mytrans.split("\rightarrow") + for i,item in enumerate(infin): + m=re.match(r"^(?P\d)\\[,:;\s]\s*\^(?P\d)(?P\S*)",item) + infin[i]=state(m.group("number"),m.group("multiplicity"),m.group("sym")) + data.excitations.append(excitationValue(infin[0],infin[0],val,type=mytrans[1],isUnsafe=unsafe)) + for value in datacls.values(): + datalist.append(value) elif format==Format.TBE: subtablesindex=getSubtableIndex(table) for first, last in subtablesindex: From 4033f559fcc22900a0e417ffc7cad87b9b1cc0fe Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Fri, 21 Feb 2020 12:04:26 +0100 Subject: [PATCH 02/25] Try support quest#2 format --- tools/lib/Format.py | 4 +++- tools/lib/data.py | 37 +++++++++++++++++++++++++++++++++++++ 2 files changed, 40 insertions(+), 1 deletion(-) diff --git a/tools/lib/Format.py b/tools/lib/Format.py index e76c1bb4..4763e8e5 100644 --- a/tools/lib/Format.py +++ b/tools/lib/Format.py @@ -3,4 +3,6 @@ from enum import IntEnum,auto,unique class Format(IntEnum): LINE=auto() COLUMN=auto() - TBE=auto() \ No newline at end of file + DOUBLECOLUMN=auto() + TBE=auto() + DOUBLETBE=auto() \ No newline at end of file diff --git a/tools/lib/data.py b/tools/lib/data.py index eb1a17f9..7151d6fc 100644 --- a/tools/lib/data.py +++ b/tools/lib/data.py @@ -136,6 +136,43 @@ class dataFileBase(object): for value in datacls.values(): datalist.append(value) return datalist + elif format==Format.DOUBLECOLUMN: + subtablesindex=getSubtableIndex(table) + for first, last in subtablesindex: + mymolecule=table[first,0] + mytrans=table[first:first+1,1] + for i,mystr in enumerate(mytrans)): + mystr=mytrans[i] + try: + mathsoup=TexSoup(mystr) + except: + print(f"Error when parsing latex state: {mystr}") + exit(-1) + newCommand.runAll(mathsoup,commands) + mytrans[i]=str(mathsoup) + for col in range(3,np.size(table,1)): + col=table[:,col] + mybasis=col[2] + for index,cell in enumerate(col[first:last+1]): + mymethod=method(str(table[index,2],mybasis)) + if str(cell)!="": + m=re.match(r"(?P[-+]?\d*\.?\d+)\s*\((?:(?P\d*\.?\d+)\%)|(?P\d*\.?\d+)\)") + val,unsafe=getValFromCell(m.group("value")) + T1=m.group("T1") + finst=finsts[index] + if (mymolecule,mymethod) in datacls: + data=datacls[(mymolecule,mymethod)] + else: + data=AbsDataFile() + data.molecule=mymolecule + data.method=mymethod + infin=mytrans.split("\rightarrow") + for i,item in enumerate(infin): + m=re.match(r"^(?P\d)\\[,:;\s]\s*\^(?P\d)(?P\S*)",item) + infin[i]=state(m.group("number"),m.group("multiplicity"),m.group("sym")) + data.excitations.append(excitationValue(infin[0],infin[0],val,type=mytrans[1],isUnsafe=unsafe,T1=T1)) + for value in datacls.values(): + datalist.append(value) elif format==Format.TBE: subtablesindex=getSubtableIndex(table) for first, last in subtablesindex: From b663aa9a3bd16ebc5e96469db351a2cf3088c4e6 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Fri, 28 Feb 2020 10:00:42 +0100 Subject: [PATCH 03/25] Fix typo --- tools/lib/data.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/tools/lib/data.py b/tools/lib/data.py index 7151d6fc..39ff4c4a 100644 --- a/tools/lib/data.py +++ b/tools/lib/data.py @@ -141,7 +141,7 @@ class dataFileBase(object): for first, last in subtablesindex: mymolecule=table[first,0] mytrans=table[first:first+1,1] - for i,mystr in enumerate(mytrans)): + for i,mystr in enumerate(mytrans): mystr=mytrans[i] try: mathsoup=TexSoup(mystr) @@ -170,7 +170,7 @@ class dataFileBase(object): for i,item in enumerate(infin): m=re.match(r"^(?P\d)\\[,:;\s]\s*\^(?P\d)(?P\S*)",item) infin[i]=state(m.group("number"),m.group("multiplicity"),m.group("sym")) - data.excitations.append(excitationValue(infin[0],infin[0],val,type=mytrans[1],isUnsafe=unsafe,T1=T1)) + data.excitations.append(excitationValue(infin[0],infin[1],val,type=mytrans[1],isUnsafe=unsafe,T1=T1)) for value in datacls.values(): datalist.append(value) elif format==Format.TBE: From 3402445caa49da15535e857b00c130222938f3a9 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Sat, 21 Mar 2020 16:13:31 +0100 Subject: [PATCH 04/25] Starting to fix python code for QUEST#2 --- tools/lib/data.py | 25 +++++++++++++++++++------ 1 file changed, 19 insertions(+), 6 deletions(-) diff --git a/tools/lib/data.py b/tools/lib/data.py index 3dc16bc4..f834dd0d 100644 --- a/tools/lib/data.py +++ b/tools/lib/data.py @@ -154,13 +154,26 @@ class dataFileBase(object): mytrans[i]=str(mathsoup) for col in range(3,np.size(table,1)): col=table[:,col] - mybasis=col[2] + mybasis=col[1] for index,cell in enumerate(col[first:last+1]): - mymethod=method(str(table[index,2],mybasis)) - if str(cell)!="": - m=re.match(r"(?P[-+]?\d*\.?\d+)\s*\((?:(?P\d*\.?\d+)\%)|(?P\d*\.?\d+)\)") - val,unsafe=getValFromCell(m.group("value")) - T1=m.group("T1") + methodnameAT1=str(table[first+index,2]) + PTString="($\%T_1$)" + HasT1=methodnameAT1.endswith(PTString) + if HasT1: + methodname=methodnameAT1[:-len(PTString)] + else: + methodname=methodnameAT1 + mymethod=method(methodname,mybasis) + strcell=str(cell) + if strcell!="": + if HasT1: + m=re.match(r"^(?P[-+]?\d+\.?\d*)\s*\((?P\d*\.?\d+)\%\)$",strcell) + val,unsafe=getValFromCell(TexSoup(m.group("value"))) + T1=m.group("T1") + else: + m=re.match(r"^[-+]?\d+\.?\d*",strcell) + val,unsafe=getValFromCell(TexSoup(m.group(0))) + T1=None finst=finsts[index] if (mymolecule,mymethod) in datacls: data=datacls[(mymolecule,mymethod)] From 7fb707ec858b8d87ac4c7d2baaa23f0cffe469a8 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Sat, 21 Mar 2020 16:31:50 +0100 Subject: [PATCH 05/25] Add optionals arguments to getSubtableIndex --- tools/lib/data.py | 7 +++---- 1 file changed, 3 insertions(+), 4 deletions(-) diff --git a/tools/lib/data.py b/tools/lib/data.py index f834dd0d..c03ba6eb 100644 --- a/tools/lib/data.py +++ b/tools/lib/data.py @@ -73,11 +73,10 @@ class dataFileBase(object): @staticmethod def readFromTable(table,format=Format.LINE,default=dataType.ABS ,firstState=state(1,1,"A_1"),commands=[]): - def getSubtableIndex(table): + def getSubtableIndex(table,firstindex=2,column=0,count=1): subtablesindex=list() - firstindex=2 - for i in range(3,np.size(table,0)): - if str(table[i,0])!="": + for i in range(firstindex+count,np.size(table,0)): + if str(table[i,column])!="": subtablesindex.append((firstindex,i-1)) firstindex=i subtablesindex.append((firstindex,np.size(table,0))) From 782677f88b0403bd08b127c956346a319a22feec Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Thu, 26 Mar 2020 16:29:18 +0100 Subject: [PATCH 06/25] Fix DOUBLECOLUMN format --- tools/lib/data.py | 100 +++++++++++++++++++++++++--------------------- 1 file changed, 54 insertions(+), 46 deletions(-) diff --git a/tools/lib/data.py b/tools/lib/data.py index c03ba6eb..3d9c38cf 100644 --- a/tools/lib/data.py +++ b/tools/lib/data.py @@ -75,10 +75,14 @@ class dataFileBase(object): def readFromTable(table,format=Format.LINE,default=dataType.ABS ,firstState=state(1,1,"A_1"),commands=[]): def getSubtableIndex(table,firstindex=2,column=0,count=1): subtablesindex=list() - for i in range(firstindex+count,np.size(table,0)): + i=firstindex+count + while i[-+]?\d+\.?\d*)\s*\((?P\d*\.?\d+)\%\)$",strcell) - val,unsafe=getValFromCell(TexSoup(m.group("value"))) - T1=m.group("T1") + methodname=methodnameAT1[:-len(PTString)] else: - m=re.match(r"^[-+]?\d+\.?\d*",strcell) - val,unsafe=getValFromCell(TexSoup(m.group(0))) - T1=None - finst=finsts[index] - if (mymolecule,mymethod) in datacls: - data=datacls[(mymolecule,mymethod)] - else: - data=AbsDataFile() - data.molecule=mymolecule - data.method=mymethod - infin=mytrans.split("\rightarrow") + methodname=str(methodnameAT1) + mymethod=method(methodname,mybasis) + strcell=str(cell) + if strcell!="": + if HasT1: + m=re.match(r"^(?P[-+]?\d+\.?\d*)\s*(?:\((?P\d+\.?\d*)\\\%\))?",strcell) + val,unsafe=getValFromCell(TexSoup(m.group("value"))) + T1=m.group("T1") + else: + m=re.match(r"^[-+]?\d+\.?\d*",strcell) + val,unsafe=getValFromCell(TexSoup(m.group(0))) + T1=None + if (mymolecule,mymethod.name,mymethod.basis) in datacls: + data=datacls[(mymolecule,mymethod.name,mymethod.basis)] + else: + data=AbsDataFile() + data.molecule=mymolecule + data.method=mymethod + datacls[(mymolecule,mymethod.name,mymethod.basis)]=data + infin=mytransdesc[0].split(r"\rightarrow") for i,item in enumerate(infin): - m=re.match(r"^(?P\d)\\[,:;\s]\s*\^(?P\d)(?P\S*)",item) + m=re.match(r"^(?P\d)\\[,:;\s]\s*\^(?P\d)(?P\S*)",item.strip()) infin[i]=state(m.group("number"),m.group("multiplicity"),m.group("sym")) - data.excitations.append(excitationValue(infin[0],infin[1],val,type=mytrans[1],isUnsafe=unsafe,T1=T1)) - for value in datacls.values(): - datalist.append(value) + data.excitations.append(excitationValue(infin[0],infin[1],val,type=mytransdesc[1],isUnsafe=unsafe,T1=T1)) + for value in datacls.values(): + datalist.append(value) + return datalist elif format==Format.TBE: subtablesindex=getSubtableIndex(table) for first, last in subtablesindex: From 9a0809606f69cde1d186643e56a98127f120323f Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Thu, 26 Mar 2020 16:30:20 +0100 Subject: [PATCH 07/25] Add data from table 1 --- static/data/abs/acrolein_CASPT2_6-31+G(d).dat | 11 +++++++++++ static/data/abs/acrolein_CASPT2_aug-cc-pVDZ.dat | 11 +++++++++++ static/data/abs/acrolein_CASPT2_aug-cc-pVQZ.dat | 11 +++++++++++ static/data/abs/acrolein_CASPT2_aug-cc-pVTZ.dat | 11 +++++++++++ static/data/abs/acrolein_MS-CASPT2_6-31+G(d).dat | 11 +++++++++++ static/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ.dat | 11 +++++++++++ static/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ.dat | 11 +++++++++++ static/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ.dat | 11 +++++++++++ static/data/abs/acrolein_PC-NEVPT2_6-31+G(d).dat | 11 +++++++++++ static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ.dat | 11 +++++++++++ static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ.dat | 11 +++++++++++ static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ.dat | 11 +++++++++++ static/data/abs/acrolein_SC-NEVPT2_6-31+G(d).dat | 11 +++++++++++ static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ.dat | 11 +++++++++++ static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ.dat | 11 +++++++++++ static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ.dat | 11 +++++++++++ static/data/abs/acrolein_XMS-CASPT2_6-31+G(d).dat | 11 +++++++++++ static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ.dat | 11 +++++++++++ static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ.dat | 11 +++++++++++ static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ.dat | 11 +++++++++++ static/data/abs/acrolein_exFCI_.dat | 12 ++++++++++++ static/data/abs/acrolein_exFCI_6-31+G(d).dat | 12 ++++++++++++ static/data/abs/benzene_CASPT2_.dat | 11 +++++++++++ static/data/abs/benzene_CASPT2_6-31+G(d).dat | 12 ++++++++++++ static/data/abs/benzene_CASPT2_aug-cc-pVDZ.dat | 12 ++++++++++++ static/data/abs/benzene_CASPT2_aug-cc-pVQZ.dat | 12 ++++++++++++ static/data/abs/benzene_CASPT2_aug-cc-pVTZ.dat | 12 ++++++++++++ static/data/abs/benzene_MS-CASPT2_6-31+G(d).dat | 11 +++++++++++ static/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ.dat | 11 +++++++++++ static/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ.dat | 11 +++++++++++ static/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ.dat | 11 +++++++++++ static/data/abs/benzene_PC-NEVPT2_6-31+G(d).dat | 12 ++++++++++++ static/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ.dat | 12 ++++++++++++ static/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ.dat | 11 +++++++++++ static/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ.dat | 12 ++++++++++++ static/data/abs/benzene_SC-NEVPT2_6-31+G(d).dat | 12 ++++++++++++ static/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ.dat | 12 ++++++++++++ static/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ.dat | 12 ++++++++++++ static/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ.dat | 12 ++++++++++++ static/data/abs/benzene_XMS-CASPT2_6-31+G(d).dat | 11 +++++++++++ static/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ.dat | 11 +++++++++++ static/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ.dat | 11 +++++++++++ static/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ.dat | 11 +++++++++++ static/data/abs/benzene_exFCI_.dat | 12 ++++++++++++ static/data/abs/benzene_exFCI_6-31+G(d).dat | 12 ++++++++++++ static/data/abs/benzene_exFCI_aug-cc-pVDZ.dat | 11 +++++++++++ static/data/abs/benzene_exFCI_aug-cc-pVQZ.dat | 11 +++++++++++ static/data/abs/benzene_exFCI_aug-cc-pVTZ.dat | 11 +++++++++++ static/data/abs/beryllium_CASPT2_6-31+G(d).dat | 11 +++++++++++ static/data/abs/beryllium_CASPT2_aug-cc-pVDZ.dat | 11 +++++++++++ static/data/abs/beryllium_CASPT2_aug-cc-pVQZ.dat | 11 +++++++++++ static/data/abs/beryllium_CASPT2_aug-cc-pVTZ.dat | 11 +++++++++++ static/data/abs/beryllium_CC3_6-31+G(d).dat | 11 +++++++++++ static/data/abs/beryllium_CC3_aug-cc-pVDZ.dat | 11 +++++++++++ static/data/abs/beryllium_CC3_aug-cc-pVQZ.dat | 11 +++++++++++ static/data/abs/beryllium_CC3_aug-cc-pVTZ.dat | 11 +++++++++++ static/data/abs/beryllium_CCSDTQ_6-31+G(d).dat | 11 +++++++++++ static/data/abs/beryllium_CCSDTQ_aug-cc-pVDZ.dat | 11 +++++++++++ static/data/abs/beryllium_CCSDTQ_aug-cc-pVQZ.dat | 11 +++++++++++ static/data/abs/beryllium_CCSDTQ_aug-cc-pVTZ.dat | 11 +++++++++++ static/data/abs/beryllium_CCSDT_6-31+G(d).dat | 11 +++++++++++ static/data/abs/beryllium_CCSDT_aug-cc-pVDZ.dat | 11 +++++++++++ static/data/abs/beryllium_CCSDT_aug-cc-pVQZ.dat | 11 +++++++++++ static/data/abs/beryllium_CCSDT_aug-cc-pVTZ.dat | 11 +++++++++++ static/data/abs/beryllium_NEVPT2_6-31+G(d).dat | 11 +++++++++++ static/data/abs/beryllium_NEVPT2_aug-cc-pVDZ.dat | 11 +++++++++++ static/data/abs/beryllium_NEVPT2_aug-cc-pVQZ.dat | 11 +++++++++++ static/data/abs/beryllium_NEVPT2_aug-cc-pVTZ.dat | 11 +++++++++++ static/data/abs/beryllium_exFCI_.dat | 12 ++++++++++++ static/data/abs/beryllium_exFCI_6-31+G(d).dat | 12 ++++++++++++ static/data/abs/beryllium_exFCI_aug-cc-pVDZ.dat | 12 ++++++++++++ static/data/abs/beryllium_exFCI_aug-cc-pVQZ.dat | 11 +++++++++++ static/data/abs/beryllium_exFCI_aug-cc-pVTZ.dat | 11 +++++++++++ static/data/abs/butadiene_CASPT2_6-31+G(d).dat | 11 +++++++++++ static/data/abs/butadiene_CASPT2_aug-cc-pVDZ.dat | 11 +++++++++++ static/data/abs/butadiene_CASPT2_aug-cc-pVQZ.dat | 11 +++++++++++ static/data/abs/butadiene_CASPT2_aug-cc-pVTZ.dat | 11 +++++++++++ static/data/abs/butadiene_CC3_aug-cc-pVQZ.dat | 11 +++++++++++ static/data/abs/butadiene_PC-NEVPT2_6-31+G(d).dat | 11 +++++++++++ static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ.dat | 11 +++++++++++ static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ.dat | 11 +++++++++++ static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ.dat | 11 +++++++++++ static/data/abs/butadiene_SC-NEVPT2_6-31+G(d).dat | 11 +++++++++++ static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ.dat | 11 +++++++++++ static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ.dat | 11 +++++++++++ static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ.dat | 11 +++++++++++ static/data/abs/butadiene_exFCI_.dat | 12 ++++++++++++ static/data/abs/butadiene_exFCI_6-31+G(d).dat | 12 ++++++++++++ static/data/abs/butadiene_exFCI_aug-cc-pVDZ.dat | 12 ++++++++++++ static/data/abs/butadiene_exFCI_aug-cc-pVQZ.dat | 11 +++++++++++ static/data/abs/butadiene_exFCI_aug-cc-pVTZ.dat | 11 +++++++++++ static/data/abs/carbon_dimer_CASPT2_6-31+G(d).dat | 12 ++++++++++++ static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ.dat | 12 ++++++++++++ static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ.dat | 12 ++++++++++++ static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ.dat | 12 ++++++++++++ static/data/abs/carbon_dimer_CC3_6-31+G(d).dat | 12 ++++++++++++ static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ.dat | 12 ++++++++++++ static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ.dat | 12 ++++++++++++ static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ.dat | 12 ++++++++++++ static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d).dat | 12 ++++++++++++ .../data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ.dat | 12 ++++++++++++ static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d).dat | 12 ++++++++++++ static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ.dat | 12 ++++++++++++ static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ.dat | 12 ++++++++++++ static/data/abs/carbon_dimer_CCSDT_6-31+G(d).dat | 12 ++++++++++++ static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ.dat | 12 ++++++++++++ static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ.dat | 12 ++++++++++++ static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ.dat | 12 ++++++++++++ .../data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d).dat | 12 ++++++++++++ .../data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ.dat | 12 ++++++++++++ .../data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ.dat | 12 ++++++++++++ .../data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ.dat | 12 ++++++++++++ .../data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d).dat | 12 ++++++++++++ .../data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ.dat | 12 ++++++++++++ .../data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ.dat | 12 ++++++++++++ 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| 12 ++++++++++++ .../data/abs/carbon_trimer_CCSDTQ_aug-cc-pVDZ.dat | 12 ++++++++++++ static/data/abs/carbon_trimer_CCSDT_6-31+G(d).dat | 12 ++++++++++++ static/data/abs/carbon_trimer_CCSDT_aug-cc-pVDZ.dat | 12 ++++++++++++ static/data/abs/carbon_trimer_CCSDT_aug-cc-pVQZ.dat | 12 ++++++++++++ static/data/abs/carbon_trimer_CCSDT_aug-cc-pVTZ.dat | 12 ++++++++++++ .../data/abs/carbon_trimer_PC-NEVPT2_6-31+G(d).dat | 12 ++++++++++++ .../abs/carbon_trimer_PC-NEVPT2_aug-cc-pVDZ.dat | 12 ++++++++++++ .../abs/carbon_trimer_PC-NEVPT2_aug-cc-pVQZ.dat | 12 ++++++++++++ .../abs/carbon_trimer_PC-NEVPT2_aug-cc-pVTZ.dat | 12 ++++++++++++ .../data/abs/carbon_trimer_SC-NEVPT2_6-31+G(d).dat | 12 ++++++++++++ .../abs/carbon_trimer_SC-NEVPT2_aug-cc-pVDZ.dat | 12 ++++++++++++ .../abs/carbon_trimer_SC-NEVPT2_aug-cc-pVQZ.dat | 12 ++++++++++++ .../abs/carbon_trimer_SC-NEVPT2_aug-cc-pVTZ.dat | 12 ++++++++++++ static/data/abs/carbon_trimer_exFCI_.dat | 11 +++++++++++ static/data/abs/carbon_trimer_exFCI_6-31+G(d).dat | 13 +++++++++++++ static/data/abs/carbon_trimer_exFCI_aug-cc-pVDZ.dat | 13 +++++++++++++ static/data/abs/carbon_trimer_exFCI_aug-cc-pVQZ.dat | 12 ++++++++++++ static/data/abs/carbon_trimer_exFCI_aug-cc-pVTZ.dat | 13 +++++++++++++ static/data/abs/ethylene_CASPT2_6-31+G(d).dat | 11 +++++++++++ static/data/abs/ethylene_CASPT2_aug-cc-pVDZ.dat | 11 +++++++++++ static/data/abs/ethylene_CASPT2_aug-cc-pVQZ.dat | 11 +++++++++++ static/data/abs/ethylene_CASPT2_aug-cc-pVTZ.dat | 11 +++++++++++ static/data/abs/ethylene_CC3_aug-cc-pVQZ.dat | 11 +++++++++++ static/data/abs/ethylene_CCSDTQP_6-31+G(d).dat | 11 +++++++++++ static/data/abs/ethylene_MS-CASPT2_6-31+G(d).dat | 11 +++++++++++ static/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ.dat | 11 +++++++++++ static/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ.dat | 11 +++++++++++ static/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ.dat | 11 +++++++++++ static/data/abs/ethylene_PC-NEVPT2_6-31+G(d).dat | 11 +++++++++++ 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static/data/abs/glyoxal_PC-NEVPT2_6-31+G(d).dat | 11 +++++++++++ static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ.dat | 11 +++++++++++ static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ.dat | 11 +++++++++++ static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ.dat | 11 +++++++++++ static/data/abs/glyoxal_SC-NEVPT2_6-31+G(d).dat | 11 +++++++++++ static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ.dat | 11 +++++++++++ static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ.dat | 11 +++++++++++ static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ.dat | 11 +++++++++++ static/data/abs/glyoxal_exFCI_.dat | 11 +++++++++++ static/data/abs/glyoxal_exFCI_6-31+G(d).dat | 11 +++++++++++ static/data/abs/glyoxal_exFCI_aug-cc-pVDZ.dat | 11 +++++++++++ static/data/abs/hexatriene_CASPT2_6-31+G(d).dat | 11 +++++++++++ static/data/abs/hexatriene_CASPT2_aug-cc-pVDZ.dat | 11 +++++++++++ static/data/abs/hexatriene_CASPT2_aug-cc-pVQZ.dat | 11 +++++++++++ static/data/abs/hexatriene_CASPT2_aug-cc-pVTZ.dat | 11 +++++++++++ static/data/abs/hexatriene_CC3_.dat | 11 +++++++++++ static/data/abs/hexatriene_CC3_6-31+G(d).dat | 11 +++++++++++ static/data/abs/hexatriene_CC3_aug-cc-pVDZ.dat | 11 +++++++++++ static/data/abs/hexatriene_CCSDT_6-31+G(d).dat | 11 +++++++++++ static/data/abs/hexatriene_PC-NEVPT2_6-31+G(d).dat | 11 +++++++++++ .../data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ.dat | 11 +++++++++++ .../data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ.dat | 11 +++++++++++ .../data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ.dat | 11 +++++++++++ static/data/abs/hexatriene_SC-NEVPT2_6-31+G(d).dat | 11 +++++++++++ .../data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ.dat | 11 +++++++++++ .../data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ.dat | 11 +++++++++++ .../data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ.dat | 11 +++++++++++ static/data/abs/hexatriene_exFCI_.dat | 11 +++++++++++ static/data/abs/hexatriene_exFCI_6-31+G(d).dat | 11 +++++++++++ static/data/abs/hexatriene_exFCI_aug-cc-pVDZ.dat | 11 +++++++++++ static/data/abs/hexatriene_exFCI_aug-cc-pVTZ.dat | 11 +++++++++++ static/data/abs/nitrosomethane_CASPT2_6-31+G(d).dat | 11 +++++++++++ .../data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ.dat | 11 +++++++++++ .../data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ.dat | 11 +++++++++++ .../data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ.dat | 11 +++++++++++ static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ.dat | 11 +++++++++++ .../data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d).dat | 11 +++++++++++ .../abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ.dat | 11 +++++++++++ .../abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ.dat | 11 +++++++++++ .../abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ.dat | 11 +++++++++++ .../data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d).dat | 11 +++++++++++ .../abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ.dat | 11 +++++++++++ .../abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ.dat | 11 +++++++++++ .../abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ.dat | 11 +++++++++++ static/data/abs/nitrosomethane_exFCI_.dat | 11 +++++++++++ static/data/abs/nitrosomethane_exFCI_6-31+G(d).dat | 12 ++++++++++++ .../data/abs/nitrosomethane_exFCI_aug-cc-pVQZ.dat | 11 +++++++++++ static/data/abs/nitroxyl_CASPT2_6-31+G(d).dat | 11 +++++++++++ static/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ.dat | 11 +++++++++++ static/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ.dat | 11 +++++++++++ static/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ.dat | 11 +++++++++++ static/data/abs/nitroxyl_CC3_6-31+G(d).dat | 12 ++++++++++++ static/data/abs/nitroxyl_CC3_aug-cc-pVDZ.dat | 12 ++++++++++++ static/data/abs/nitroxyl_CC3_aug-cc-pVQZ.dat | 11 +++++++++++ static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat | 12 ++++++++++++ static/data/abs/nitroxyl_CCSDTQP_6-31+G(d).dat | 11 +++++++++++ static/data/abs/nitroxyl_CCSDTQ_6-31+G(d).dat | 11 +++++++++++ static/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ.dat | 11 +++++++++++ static/data/abs/nitroxyl_CCSDT_6-31+G(d).dat | 11 +++++++++++ static/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ.dat | 11 +++++++++++ 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static/data/abs/pyrazine_CASPT2_aug-cc-pVDZ.dat | 12 ++++++++++++ static/data/abs/pyrazine_CASPT2_aug-cc-pVQZ.dat | 12 ++++++++++++ static/data/abs/pyrazine_CASPT2_aug-cc-pVTZ.dat | 12 ++++++++++++ static/data/abs/pyrazine_CCSDT_.dat | 11 +++++++++++ static/data/abs/pyrazine_PC-NEVPT2_6-31+G(d).dat | 12 ++++++++++++ static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ.dat | 12 ++++++++++++ static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ.dat | 12 ++++++++++++ static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ.dat | 12 ++++++++++++ static/data/abs/pyrazine_SC-NEVPT2_6-31+G(d).dat | 12 ++++++++++++ static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ.dat | 12 ++++++++++++ static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ.dat | 12 ++++++++++++ static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ.dat | 12 ++++++++++++ static/data/abs/tetrazine_CASPT2_6-31+G(d).dat | 13 +++++++++++++ static/data/abs/tetrazine_CASPT2_aug-cc-pVDZ.dat | 13 +++++++++++++ static/data/abs/tetrazine_CASPT2_aug-cc-pVQZ.dat | 13 +++++++++++++ static/data/abs/tetrazine_CASPT2_aug-cc-pVTZ.dat | 13 +++++++++++++ static/data/abs/tetrazine_CC3_.dat | 12 ++++++++++++ static/data/abs/tetrazine_CC3_aug-cc-pVQZ.dat | 13 +++++++++++++ static/data/abs/tetrazine_CCSDT_.dat | 11 +++++++++++ static/data/abs/tetrazine_PC-NEVPT2_6-31+G(d).dat | 13 +++++++++++++ static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ.dat | 13 +++++++++++++ static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ.dat | 13 +++++++++++++ static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ.dat | 13 +++++++++++++ static/data/abs/tetrazine_SC-NEVPT2_6-31+G(d).dat | 13 +++++++++++++ static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ.dat | 13 +++++++++++++ static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ.dat | 13 +++++++++++++ static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ.dat | 13 +++++++++++++ 305 files changed, 3486 insertions(+) create mode 100644 static/data/abs/acrolein_CASPT2_6-31+G(d).dat create mode 100644 static/data/abs/acrolein_CASPT2_aug-cc-pVDZ.dat create mode 100644 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static/data/abs/acrolein_XMS-CASPT2_6-31+G(d).dat create mode 100644 static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ.dat create mode 100644 static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ.dat create mode 100644 static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/acrolein_exFCI_.dat create mode 100644 static/data/abs/acrolein_exFCI_6-31+G(d).dat create mode 100644 static/data/abs/benzene_CASPT2_.dat create mode 100644 static/data/abs/benzene_CASPT2_6-31+G(d).dat create mode 100644 static/data/abs/benzene_CASPT2_aug-cc-pVDZ.dat create mode 100644 static/data/abs/benzene_CASPT2_aug-cc-pVQZ.dat create mode 100644 static/data/abs/benzene_CASPT2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/benzene_MS-CASPT2_6-31+G(d).dat create mode 100644 static/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ.dat create mode 100644 static/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ.dat create mode 100644 static/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ.dat create mode 100644 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100644 static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/tetrazine_CASPT2_6-31+G(d).dat create mode 100644 static/data/abs/tetrazine_CASPT2_aug-cc-pVDZ.dat create mode 100644 static/data/abs/tetrazine_CASPT2_aug-cc-pVQZ.dat create mode 100644 static/data/abs/tetrazine_CASPT2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/tetrazine_CC3_.dat create mode 100644 static/data/abs/tetrazine_CC3_aug-cc-pVQZ.dat create mode 100644 static/data/abs/tetrazine_CCSDT_.dat create mode 100644 static/data/abs/tetrazine_PC-NEVPT2_6-31+G(d).dat create mode 100644 static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ.dat create mode 100644 static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ.dat create mode 100644 static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/tetrazine_SC-NEVPT2_6-31+G(d).dat create mode 100644 static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ.dat create mode 100644 static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ.dat create mode 100644 static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ.dat diff --git a/static/data/abs/acrolein_CASPT2_6-31+G(d).dat b/static/data/abs/acrolein_CASPT2_6-31+G(d).dat new file mode 100644 index 00000000..cbc77f0e --- /dev/null +++ b/static/data/abs/acrolein_CASPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : CASPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.93 _ _ false diff --git a/static/data/abs/acrolein_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/acrolein_CASPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..d988893a --- /dev/null +++ b/static/data/abs/acrolein_CASPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : CASPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.93 _ _ false diff --git a/static/data/abs/acrolein_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/acrolein_CASPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..50a0dd38 --- /dev/null +++ b/static/data/abs/acrolein_CASPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.84 _ _ false diff --git a/static/data/abs/acrolein_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CASPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ba0cff9a --- /dev/null +++ b/static/data/abs/acrolein_CASPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : CASPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.85 _ _ false diff --git a/static/data/abs/acrolein_MS-CASPT2_6-31+G(d).dat b/static/data/abs/acrolein_MS-CASPT2_6-31+G(d).dat new file mode 100644 index 00000000..6fef6bb0 --- /dev/null +++ b/static/data/abs/acrolein_MS-CASPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : MS-CASPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.36 _ _ false diff --git a/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ.dat b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..e06bba5b --- /dev/null +++ b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : MS-CASPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.30 _ _ false diff --git a/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ.dat b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..33d2307c --- /dev/null +++ b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : MS-CASPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.30 _ _ false diff --git a/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ.dat b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9375fdd2 --- /dev/null +++ b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : MS-CASPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.28 _ _ false diff --git a/static/data/abs/acrolein_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/acrolein_PC-NEVPT2_6-31+G(d).dat new file mode 100644 index 00000000..9c3e0c51 --- /dev/null +++ b/static/data/abs/acrolein_PC-NEVPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : PC-NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.91 _ _ false diff --git a/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..08f59664 --- /dev/null +++ b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.93 _ _ false diff --git a/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..15e18795 --- /dev/null +++ b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.84 _ _ false diff --git a/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..120013f3 --- /dev/null +++ b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.85 _ _ false diff --git a/static/data/abs/acrolein_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/acrolein_SC-NEVPT2_6-31+G(d).dat new file mode 100644 index 00000000..4475e344 --- /dev/null +++ b/static/data/abs/acrolein_SC-NEVPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : SC-NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.08 _ _ false diff --git a/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..74d6e24a --- /dev/null +++ b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.09 _ _ false diff --git a/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..99343874 --- /dev/null +++ b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.00 _ _ false diff --git a/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f386008f --- /dev/null +++ b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.01 _ _ false diff --git a/static/data/abs/acrolein_XMS-CASPT2_6-31+G(d).dat b/static/data/abs/acrolein_XMS-CASPT2_6-31+G(d).dat new file mode 100644 index 00000000..692ffb20 --- /dev/null +++ b/static/data/abs/acrolein_XMS-CASPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : XMS-CASPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.18 _ _ false diff --git a/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ.dat b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..e7c60769 --- /dev/null +++ b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : XMS-CASPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.12 _ _ false diff --git a/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ.dat b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..f21daaff --- /dev/null +++ b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : XMS-CASPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.07 _ _ false diff --git a/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ.dat b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7a4a688b --- /dev/null +++ b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : XMS-CASPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.07 _ _ false diff --git a/static/data/abs/acrolein_exFCI_.dat b/static/data/abs/acrolein_exFCI_.dat new file mode 100644 index 00000000..dd3d76d4 --- /dev/null +++ b/static/data/abs/acrolein_exFCI_.dat @@ -0,0 +1,12 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : exFCI +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.16 _ _ false + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.41 _ _ false diff --git a/static/data/abs/acrolein_exFCI_6-31+G(d).dat b/static/data/abs/acrolein_exFCI_6-31+G(d).dat new file mode 100644 index 00000000..fad71d75 --- /dev/null +++ b/static/data/abs/acrolein_exFCI_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : exFCI,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.00 _ _ false + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.40 _ _ false diff --git a/static/data/abs/benzene_CASPT2_.dat b/static/data/abs/benzene_CASPT2_.dat new file mode 100644 index 00000000..9bcc2f5c --- /dev/null +++ b/static/data/abs/benzene_CASPT2_.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : CASPT2 +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.20 _ _ false diff --git a/static/data/abs/benzene_CASPT2_6-31+G(d).dat b/static/data/abs/benzene_CASPT2_6-31+G(d).dat new file mode 100644 index 00000000..3c29cff1 --- /dev/null +++ b/static/data/abs/benzene_CASPT2_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : CASPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.43 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.54 _ _ false diff --git a/static/data/abs/benzene_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/benzene_CASPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..d07f023d --- /dev/null +++ b/static/data/abs/benzene_CASPT2_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : CASPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.40 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.38 _ _ false diff --git a/static/data/abs/benzene_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/benzene_CASPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..dc9ebed0 --- /dev/null +++ b/static/data/abs/benzene_CASPT2_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.34 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.27 _ _ false diff --git a/static/data/abs/benzene_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/benzene_CASPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..edf57f17 --- /dev/null +++ b/static/data/abs/benzene_CASPT2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : CASPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.34 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.28 _ _ false diff --git a/static/data/abs/benzene_MS-CASPT2_6-31+G(d).dat b/static/data/abs/benzene_MS-CASPT2_6-31+G(d).dat new file mode 100644 index 00000000..0b9d026b --- /dev/null +++ b/static/data/abs/benzene_MS-CASPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : MS-CASPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 11.08 _ _ false diff --git a/static/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ.dat b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..b73023d1 --- /dev/null +++ b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : MS-CASPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 11.00 _ _ false diff --git a/static/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ.dat b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..07f47f1c --- /dev/null +++ b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : MS-CASPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.97 _ _ false diff --git a/static/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ.dat b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fafe369e --- /dev/null +++ b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : MS-CASPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.96 _ _ false diff --git a/static/data/abs/benzene_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/benzene_PC-NEVPT2_6-31+G(d).dat new file mode 100644 index 00000000..a657a40f --- /dev/null +++ b/static/data/abs/benzene_PC-NEVPT2_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : PC-NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.58 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.35 _ _ false diff --git a/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..1929d60e --- /dev/null +++ b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.56 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.18 _ _ false diff --git a/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..586c9b6e --- /dev/null +++ b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.52 _ _ false diff --git a/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..067c820c --- /dev/null +++ b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.51 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.00 _ _ false diff --git a/static/data/abs/benzene_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/benzene_SC-NEVPT2_6-31+G(d).dat new file mode 100644 index 00000000..72207318 --- /dev/null +++ b/static/data/abs/benzene_SC-NEVPT2_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : SC-NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.62 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.63 _ _ false diff --git a/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..2bfa01b7 --- /dev/null +++ b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.61 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.48 _ _ false diff --git a/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..4c22f54c --- /dev/null +++ b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.56 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.36 _ _ false diff --git a/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6d6a4b0e --- /dev/null +++ b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.56 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.38 _ _ false diff --git a/static/data/abs/benzene_XMS-CASPT2_6-31+G(d).dat b/static/data/abs/benzene_XMS-CASPT2_6-31+G(d).dat new file mode 100644 index 00000000..e531c921 --- /dev/null +++ b/static/data/abs/benzene_XMS-CASPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : XMS-CASPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.77 _ _ false diff --git a/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ.dat b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..84661586 --- /dev/null +++ b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : XMS-CASPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.64 _ _ false diff --git a/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ.dat b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..b83d1dff --- /dev/null +++ b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : XMS-CASPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.54 _ _ false diff --git a/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ.dat b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..74097e93 --- /dev/null +++ b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : XMS-CASPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.55 _ _ false diff --git a/static/data/abs/benzene_exFCI_.dat b/static/data/abs/benzene_exFCI_.dat new file mode 100644 index 00000000..5ab18560 --- /dev/null +++ b/static/data/abs/benzene_exFCI_.dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : exFCI +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.41 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.06 _ _ false diff --git a/static/data/abs/benzene_exFCI_6-31+G(d).dat b/static/data/abs/benzene_exFCI_6-31+G(d).dat new file mode 100644 index 00000000..95b6288e --- /dev/null +++ b/static/data/abs/benzene_exFCI_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : exFCI,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.40 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.04 _ _ false diff --git a/static/data/abs/benzene_exFCI_aug-cc-pVDZ.dat b/static/data/abs/benzene_exFCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..600560b2 --- /dev/null +++ b/static/data/abs/benzene_exFCI_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : exFCI,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.22 _ _ false diff --git a/static/data/abs/benzene_exFCI_aug-cc-pVQZ.dat b/static/data/abs/benzene_exFCI_aug-cc-pVQZ.dat new file mode 100644 index 00000000..6b062cec --- /dev/null +++ b/static/data/abs/benzene_exFCI_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : exFCI,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.11 _ _ false diff --git a/static/data/abs/benzene_exFCI_aug-cc-pVTZ.dat b/static/data/abs/benzene_exFCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7b0398b4 --- /dev/null +++ b/static/data/abs/benzene_exFCI_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : exFCI,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.15 _ _ false diff --git a/static/data/abs/beryllium_CASPT2_6-31+G(d).dat b/static/data/abs/beryllium_CASPT2_6-31+G(d).dat new file mode 100644 index 00000000..4c51fa76 --- /dev/null +++ b/static/data/abs/beryllium_CASPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CASPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.02 _ _ false diff --git a/static/data/abs/beryllium_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/beryllium_CASPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..ea3a2afa --- /dev/null +++ b/static/data/abs/beryllium_CASPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CASPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.21 _ _ false diff --git a/static/data/abs/beryllium_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/beryllium_CASPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..d9e0f47b --- /dev/null +++ b/static/data/abs/beryllium_CASPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.10 _ _ false diff --git a/static/data/abs/beryllium_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/beryllium_CASPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..51eb198a --- /dev/null +++ b/static/data/abs/beryllium_CASPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CASPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.12 _ _ false diff --git a/static/data/abs/beryllium_CC3_6-31+G(d).dat b/static/data/abs/beryllium_CC3_6-31+G(d).dat new file mode 100644 index 00000000..2203a2c0 --- /dev/null +++ b/static/data/abs/beryllium_CC3_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.04 2 _ false diff --git a/static/data/abs/beryllium_CC3_aug-cc-pVDZ.dat b/static/data/abs/beryllium_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..bcc84137 --- /dev/null +++ b/static/data/abs/beryllium_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.23 29 _ false diff --git a/static/data/abs/beryllium_CC3_aug-cc-pVQZ.dat b/static/data/abs/beryllium_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..fe26d381 --- /dev/null +++ b/static/data/abs/beryllium_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.12 34 _ false diff --git a/static/data/abs/beryllium_CC3_aug-cc-pVTZ.dat b/static/data/abs/beryllium_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6cfd5443 --- /dev/null +++ b/static/data/abs/beryllium_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.17 32 _ false diff --git a/static/data/abs/beryllium_CCSDTQ_6-31+G(d).dat b/static/data/abs/beryllium_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..0f0adb20 --- /dev/null +++ b/static/data/abs/beryllium_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.04 _ _ false diff --git a/static/data/abs/beryllium_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/beryllium_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..a5419c2a --- /dev/null +++ b/static/data/abs/beryllium_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.23 _ _ false diff --git a/static/data/abs/beryllium_CCSDTQ_aug-cc-pVQZ.dat b/static/data/abs/beryllium_CCSDTQ_aug-cc-pVQZ.dat new file mode 100644 index 00000000..0f23f047 --- /dev/null +++ b/static/data/abs/beryllium_CCSDTQ_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.11 _ _ false diff --git a/static/data/abs/beryllium_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/beryllium_CCSDTQ_aug-cc-pVTZ.dat new file mode 100644 index 00000000..09158dad --- /dev/null +++ b/static/data/abs/beryllium_CCSDTQ_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.15 _ _ false diff --git a/static/data/abs/beryllium_CCSDT_6-31+G(d).dat b/static/data/abs/beryllium_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..333a8c53 --- /dev/null +++ b/static/data/abs/beryllium_CCSDT_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.04 _ _ false diff --git a/static/data/abs/beryllium_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/beryllium_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..01dcda5a --- /dev/null +++ b/static/data/abs/beryllium_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.22 _ _ false diff --git a/static/data/abs/beryllium_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/beryllium_CCSDT_aug-cc-pVQZ.dat new file mode 100644 index 00000000..1c382f73 --- /dev/null +++ b/static/data/abs/beryllium_CCSDT_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CCSDT,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.11 _ _ false diff --git a/static/data/abs/beryllium_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/beryllium_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..939288f2 --- /dev/null +++ b/static/data/abs/beryllium_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.15 _ _ false diff --git a/static/data/abs/beryllium_NEVPT2_6-31+G(d).dat b/static/data/abs/beryllium_NEVPT2_6-31+G(d).dat new file mode 100644 index 00000000..caa95507 --- /dev/null +++ b/static/data/abs/beryllium_NEVPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.01 _ _ false diff --git a/static/data/abs/beryllium_NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/beryllium_NEVPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..e34e20ed --- /dev/null +++ b/static/data/abs/beryllium_NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.20 _ _ false diff --git a/static/data/abs/beryllium_NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/beryllium_NEVPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..ca7ad22e --- /dev/null +++ b/static/data/abs/beryllium_NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.10 _ _ false diff --git a/static/data/abs/beryllium_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/beryllium_NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c9e25ad6 --- /dev/null +++ b/static/data/abs/beryllium_NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.11 _ _ false diff --git a/static/data/abs/beryllium_exFCI_.dat b/static/data/abs/beryllium_exFCI_.dat new file mode 100644 index 00000000..cb20565b --- /dev/null +++ b/static/data/abs/beryllium_exFCI_.dat @@ -0,0 +1,12 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : exFCI +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.06 _ _ false + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 6.55 _ _ false diff --git a/static/data/abs/beryllium_exFCI_6-31+G(d).dat b/static/data/abs/beryllium_exFCI_6-31+G(d).dat new file mode 100644 index 00000000..9c43f877 --- /dev/null +++ b/static/data/abs/beryllium_exFCI_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : exFCI,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.04 _ _ false + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 6.55 _ _ false diff --git a/static/data/abs/beryllium_exFCI_aug-cc-pVDZ.dat b/static/data/abs/beryllium_exFCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..7b23b4d1 --- /dev/null +++ b/static/data/abs/beryllium_exFCI_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : exFCI,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.22 _ _ false + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 6.51 _ _ false diff --git a/static/data/abs/beryllium_exFCI_aug-cc-pVQZ.dat b/static/data/abs/beryllium_exFCI_aug-cc-pVQZ.dat new file mode 100644 index 00000000..d07ef069 --- /dev/null +++ b/static/data/abs/beryllium_exFCI_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : exFCI,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.11 _ _ false diff --git a/static/data/abs/beryllium_exFCI_aug-cc-pVTZ.dat b/static/data/abs/beryllium_exFCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a8adb74d --- /dev/null +++ b/static/data/abs/beryllium_exFCI_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : exFCI,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.15 _ _ false diff --git a/static/data/abs/butadiene_CASPT2_6-31+G(d).dat b/static/data/abs/butadiene_CASPT2_6-31+G(d).dat new file mode 100644 index 00000000..26a2dbb7 --- /dev/null +++ b/static/data/abs/butadiene_CASPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CASPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.80 _ _ false diff --git a/static/data/abs/butadiene_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/butadiene_CASPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..f7c2820e --- /dev/null +++ b/static/data/abs/butadiene_CASPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CASPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.78 _ _ false diff --git a/static/data/abs/butadiene_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/butadiene_CASPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..c2fec193 --- /dev/null +++ b/static/data/abs/butadiene_CASPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.75 _ _ false diff --git a/static/data/abs/butadiene_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CASPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..12f70e1d --- /dev/null +++ b/static/data/abs/butadiene_CASPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CASPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.74 _ _ false diff --git a/static/data/abs/butadiene_CC3_aug-cc-pVQZ.dat b/static/data/abs/butadiene_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..a44763be --- /dev/null +++ b/static/data/abs/butadiene_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.67 75 _ false diff --git a/static/data/abs/butadiene_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/butadiene_PC-NEVPT2_6-31+G(d).dat new file mode 100644 index 00000000..3b051c9b --- /dev/null +++ b/static/data/abs/butadiene_PC-NEVPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : PC-NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.75 _ _ false diff --git a/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..0f624619 --- /dev/null +++ b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.74 _ _ false diff --git a/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..00dddd0c --- /dev/null +++ b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.70 _ _ false diff --git a/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..83bf4e0e --- /dev/null +++ b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.70 _ _ false diff --git a/static/data/abs/butadiene_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/butadiene_SC-NEVPT2_6-31+G(d).dat new file mode 100644 index 00000000..4765af61 --- /dev/null +++ b/static/data/abs/butadiene_SC-NEVPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : SC-NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.83 _ _ false diff --git a/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..282d1c8e --- /dev/null +++ b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.82 _ _ false diff --git a/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..6680ee6e --- /dev/null +++ b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.78 _ _ false diff --git a/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..19d56530 --- /dev/null +++ b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.78 _ _ false diff --git a/static/data/abs/butadiene_exFCI_.dat b/static/data/abs/butadiene_exFCI_.dat new file mode 100644 index 00000000..919dea3c --- /dev/null +++ b/static/data/abs/butadiene_exFCI_.dat @@ -0,0 +1,12 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : exFCI +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.55 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 2.11 _ _ false diff --git a/static/data/abs/butadiene_exFCI_6-31+G(d).dat b/static/data/abs/butadiene_exFCI_6-31+G(d).dat new file mode 100644 index 00000000..c2dc0af9 --- /dev/null +++ b/static/data/abs/butadiene_exFCI_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : exFCI,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.55 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 2.29 _ _ false diff --git a/static/data/abs/butadiene_exFCI_aug-cc-pVDZ.dat b/static/data/abs/butadiene_exFCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..c1416059 --- /dev/null +++ b/static/data/abs/butadiene_exFCI_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : exFCI,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.51 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 2.21 _ _ false diff --git a/static/data/abs/butadiene_exFCI_aug-cc-pVQZ.dat b/static/data/abs/butadiene_exFCI_aug-cc-pVQZ.dat new file mode 100644 index 00000000..1a3cafae --- /dev/null +++ b/static/data/abs/butadiene_exFCI_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : exFCI,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 2.06 _ _ false diff --git a/static/data/abs/butadiene_exFCI_aug-cc-pVTZ.dat b/static/data/abs/butadiene_exFCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fb6dd044 --- /dev/null +++ b/static/data/abs/butadiene_exFCI_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : exFCI,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 2.09 _ _ false diff --git a/static/data/abs/carbon_dimer_CASPT2_6-31+G(d).dat b/static/data/abs/carbon_dimer_CASPT2_6-31+G(d).dat new file mode 100644 index 00000000..4f4428c5 --- /dev/null +++ b/static/data/abs/carbon_dimer_CASPT2_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CASPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.40 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.62 _ _ false diff --git a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..d69aadac --- /dev/null +++ b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CASPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.36 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.65 _ _ false diff --git a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..14556b14 --- /dev/null +++ b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.21 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.50 _ _ false diff --git a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ae16d5d1 --- /dev/null +++ b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CASPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.24 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.53 _ _ false diff --git a/static/data/abs/carbon_dimer_CC3_6-31+G(d).dat b/static/data/abs/carbon_dimer_CC3_6-31+G(d).dat new file mode 100644 index 00000000..fceb0dfc --- /dev/null +++ b/static/data/abs/carbon_dimer_CC3_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.10 0 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 3.23 0 _ false diff --git a/static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..7ad8a4c1 --- /dev/null +++ b/static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.11 0 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 3.28 0 _ false diff --git a/static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ.dat b/static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..13ff495a --- /dev/null +++ b/static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.03 0 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 3.24 0 _ false diff --git a/static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f7e7a211 --- /dev/null +++ b/static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.05 0 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 3.26 0 _ false diff --git a/static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d).dat b/static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d).dat new file mode 100644 index 00000000..5e8b35ef --- /dev/null +++ b/static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CCSDTQP,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.29 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.51 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ.dat new file mode 100644 index 00000000..889e3b51 --- /dev/null +++ b/static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CCSDTQP,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.21 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.50 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d).dat b/static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..f68bd38d --- /dev/null +++ b/static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.32 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.52 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..01a7927a --- /dev/null +++ b/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.24 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.52 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e9b46c17 --- /dev/null +++ b/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.13 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.45 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDT_6-31+G(d).dat b/static/data/abs/carbon_dimer_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..71a352ae --- /dev/null +++ b/static/data/abs/carbon_dimer_CCSDT_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.69 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.86 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..f8ddd8e2 --- /dev/null +++ b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.63 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.87 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ.dat new file mode 100644 index 00000000..4d7e32e9 --- /dev/null +++ b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CCSDT,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.57 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.87 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ae1f2714 --- /dev/null +++ b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.57 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.86 _ _ false diff --git a/static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d).dat new file mode 100644 index 00000000..75f1dfb8 --- /dev/null +++ b/static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : PC-NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.33 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.54 _ _ false diff --git a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..af93c64a --- /dev/null +++ b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.26 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.54 _ _ false diff --git a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..b0251691 --- /dev/null +++ b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.08 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.39 _ _ false diff --git a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a17fa88c --- /dev/null +++ b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.12 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.42 _ _ false diff --git a/static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d).dat new file mode 100644 index 00000000..12182457 --- /dev/null +++ b/static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : SC-NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.35 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.58 _ _ false diff --git a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..cf8b154e --- /dev/null +++ b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.28 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.60 _ _ false diff --git a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..2ee48825 --- /dev/null +++ b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.11 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.44 _ _ false diff --git a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..496e3f63 --- /dev/null +++ b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.14 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.48 _ _ false diff --git a/static/data/abs/carbon_dimer_exFCI_.dat b/static/data/abs/carbon_dimer_exFCI_.dat new file mode 100644 index 00000000..75f03987 --- /dev/null +++ b/static/data/abs/carbon_dimer_exFCI_.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : exFCI +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.11 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.43 _ _ false diff --git a/static/data/abs/carbon_dimer_exFCI_6-31+G(d).dat b/static/data/abs/carbon_dimer_exFCI_6-31+G(d).dat new file mode 100644 index 00000000..e2938309 --- /dev/null +++ b/static/data/abs/carbon_dimer_exFCI_6-31+G(d).dat @@ -0,0 +1,13 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : exFCI,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.29 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.51 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.27 _ _ false diff --git a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..a9e54e3d --- /dev/null +++ b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ.dat @@ -0,0 +1,13 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : exFCI,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.21 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.50 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.21 _ _ false diff --git a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ.dat b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ.dat new file mode 100644 index 00000000..d9aaedea --- /dev/null +++ b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ.dat @@ -0,0 +1,13 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : exFCI,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.06 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.40 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.23 _ _ false diff --git a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..af89dcc5 --- /dev/null +++ b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : exFCI,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.09 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.42 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.22 _ _ false diff --git a/static/data/abs/carbon_trimer_CASPT2_6-31+G(d).dat b/static/data/abs/carbon_trimer_CASPT2_6-31+G(d).dat new file mode 100644 index 00000000..758f71fa --- /dev/null +++ b/static/data/abs/carbon_trimer_CASPT2_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : CASPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.13 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.86 _ _ false diff --git a/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..4e4d2b35 --- /dev/null +++ b/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : CASPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.06 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.81 _ _ false diff --git a/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..33e54fb5 --- /dev/null +++ b/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.08 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.82 _ _ false diff --git a/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..432e1e1b --- /dev/null +++ b/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : CASPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.08 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.82 _ _ false diff --git a/static/data/abs/carbon_trimer_CC3_6-31+G(d).dat b/static/data/abs/carbon_trimer_CC3_6-31+G(d).dat new file mode 100644 index 00000000..a2a62c51 --- /dev/null +++ b/static/data/abs/carbon_trimer_CC3_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 6.65 0 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 7.20 1 _ false diff --git a/static/data/abs/carbon_trimer_CC3_aug-cc-pVDZ.dat b/static/data/abs/carbon_trimer_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..2c8c1b5a --- /dev/null +++ b/static/data/abs/carbon_trimer_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 6.65 0 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 7.20 1 _ false diff --git a/static/data/abs/carbon_trimer_CC3_aug-cc-pVQZ.dat b/static/data/abs/carbon_trimer_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..7fbf5ec1 --- /dev/null +++ b/static/data/abs/carbon_trimer_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 6.66 1 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 7.22 1 _ false diff --git a/static/data/abs/carbon_trimer_CC3_aug-cc-pVTZ.dat b/static/data/abs/carbon_trimer_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..15f35005 --- /dev/null +++ b/static/data/abs/carbon_trimer_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 6.68 1 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 7.24 1 _ false diff --git a/static/data/abs/carbon_trimer_CCSDTQ_6-31+G(d).dat b/static/data/abs/carbon_trimer_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..aa5602a6 --- /dev/null +++ b/static/data/abs/carbon_trimer_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.35 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.02 _ _ false diff --git a/static/data/abs/carbon_trimer_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/carbon_trimer_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..07543280 --- /dev/null +++ b/static/data/abs/carbon_trimer_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.31 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.00 _ _ false diff --git a/static/data/abs/carbon_trimer_CCSDT_6-31+G(d).dat b/static/data/abs/carbon_trimer_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..24b25b2e --- /dev/null +++ b/static/data/abs/carbon_trimer_CCSDT_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.85 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.52 _ _ false diff --git a/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..4bcddb39 --- /dev/null +++ b/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.82 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.49 _ _ false diff --git a/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVQZ.dat new file mode 100644 index 00000000..f4f84214 --- /dev/null +++ b/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : CCSDT,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.92 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.58 _ _ false diff --git a/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b0e988cd --- /dev/null +++ b/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.90 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.57 _ _ false diff --git a/static/data/abs/carbon_trimer_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/carbon_trimer_PC-NEVPT2_6-31+G(d).dat new file mode 100644 index 00000000..15e050d1 --- /dev/null +++ b/static/data/abs/carbon_trimer_PC-NEVPT2_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : PC-NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.26 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.97 _ _ false diff --git a/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..f0a8b0a8 --- /dev/null +++ b/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.24 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.97 _ _ false diff --git a/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..1f4ffe8e --- /dev/null +++ b/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.26 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.99 _ _ false diff --git a/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..557b426b --- /dev/null +++ b/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.25 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.99 _ _ false diff --git a/static/data/abs/carbon_trimer_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/carbon_trimer_SC-NEVPT2_6-31+G(d).dat new file mode 100644 index 00000000..f613db54 --- /dev/null +++ b/static/data/abs/carbon_trimer_SC-NEVPT2_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : SC-NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.21 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.98 _ _ false diff --git a/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..afbe84ce --- /dev/null +++ b/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.19 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.97 _ _ false diff --git a/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..fd7165da --- /dev/null +++ b/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.22 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.00 _ _ false diff --git a/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8bc4d2f3 --- /dev/null +++ b/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.21 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.99 _ _ false diff --git a/static/data/abs/carbon_trimer_exFCI_.dat b/static/data/abs/carbon_trimer_exFCI_.dat new file mode 100644 index 00000000..da39543d --- /dev/null +++ b/static/data/abs/carbon_trimer_exFCI_.dat @@ -0,0 +1,11 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : exFCI +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 12.15 _ _ false diff --git a/static/data/abs/carbon_trimer_exFCI_6-31+G(d).dat b/static/data/abs/carbon_trimer_exFCI_6-31+G(d).dat new file mode 100644 index 00000000..a8407995 --- /dev/null +++ b/static/data/abs/carbon_trimer_exFCI_6-31+G(d).dat @@ -0,0 +1,13 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : exFCI,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.27 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.93 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 13.38 _ _ false diff --git a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVDZ.dat b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..9a60cc79 --- /dev/null +++ b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVDZ.dat @@ -0,0 +1,13 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : exFCI,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.21 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.88 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 13.07 _ _ false diff --git a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVQZ.dat b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVQZ.dat new file mode 100644 index 00000000..4f4760c2 --- /dev/null +++ b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : exFCI,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.23 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.86 _ _ false diff --git a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVTZ.dat b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fe029c23 --- /dev/null +++ b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : exFCI,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.22 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.91 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 12.92 _ _ false diff --git a/static/data/abs/ethylene_CASPT2_6-31+G(d).dat b/static/data/abs/ethylene_CASPT2_6-31+G(d).dat new file mode 100644 index 00000000..e7884a91 --- /dev/null +++ b/static/data/abs/ethylene_CASPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CASPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.49 _ _ false diff --git a/static/data/abs/ethylene_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/ethylene_CASPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..4376e1fa --- /dev/null +++ b/static/data/abs/ethylene_CASPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CASPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.23 _ _ false diff --git a/static/data/abs/ethylene_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/ethylene_CASPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..2cc2bc64 --- /dev/null +++ b/static/data/abs/ethylene_CASPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.17 _ _ false diff --git a/static/data/abs/ethylene_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CASPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3d7fa7cd --- /dev/null +++ b/static/data/abs/ethylene_CASPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CASPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.17 _ _ false diff --git a/static/data/abs/ethylene_CC3_aug-cc-pVQZ.dat b/static/data/abs/ethylene_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..e1c5dd3b --- /dev/null +++ b/static/data/abs/ethylene_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.06 61 _ false diff --git a/static/data/abs/ethylene_CCSDTQP_6-31+G(d).dat b/static/data/abs/ethylene_CCSDTQP_6-31+G(d).dat new file mode 100644 index 00000000..33f2657d --- /dev/null +++ b/static/data/abs/ethylene_CCSDTQP_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CCSDTQP,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.39 _ _ false diff --git a/static/data/abs/ethylene_MS-CASPT2_6-31+G(d).dat b/static/data/abs/ethylene_MS-CASPT2_6-31+G(d).dat new file mode 100644 index 00000000..47a2f530 --- /dev/null +++ b/static/data/abs/ethylene_MS-CASPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : MS-CASPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.51 _ _ false diff --git a/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ.dat b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..33583f5b --- /dev/null +++ b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : MS-CASPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.26 _ _ false diff --git a/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ.dat b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..b361a168 --- /dev/null +++ b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : MS-CASPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.21 _ _ false diff --git a/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ.dat b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0543b73c --- /dev/null +++ b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : MS-CASPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.21 _ _ false diff --git a/static/data/abs/ethylene_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/ethylene_PC-NEVPT2_6-31+G(d).dat new file mode 100644 index 00000000..124e6a30 --- /dev/null +++ b/static/data/abs/ethylene_PC-NEVPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : PC-NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 14.35 _ _ false diff --git a/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..adbc5380 --- /dev/null +++ b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.42 _ _ false diff --git a/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..bd7b28e7 --- /dev/null +++ b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.04 _ _ false diff --git a/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b6ff0283 --- /dev/null +++ b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.11 _ _ false diff --git a/static/data/abs/ethylene_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/ethylene_SC-NEVPT2_6-31+G(d).dat new file mode 100644 index 00000000..022e00d2 --- /dev/null +++ b/static/data/abs/ethylene_SC-NEVPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : SC-NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.57 _ _ false diff --git a/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..71bef553 --- /dev/null +++ b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.33 _ _ false diff --git a/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..8e8797d1 --- /dev/null +++ b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.26 _ _ false diff --git a/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..698d64fe --- /dev/null +++ b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.26 _ _ false diff --git a/static/data/abs/ethylene_XMS-CASPT2_6-31+G(d).dat b/static/data/abs/ethylene_XMS-CASPT2_6-31+G(d).dat new file mode 100644 index 00000000..ca57f1d6 --- /dev/null +++ b/static/data/abs/ethylene_XMS-CASPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : XMS-CASPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.50 _ _ false diff --git a/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVDZ.dat b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..8bb74082 --- /dev/null +++ b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : XMS-CASPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.25 _ _ false diff --git a/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ.dat b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..54cca988 --- /dev/null +++ b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : XMS-CASPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.20 _ _ false diff --git a/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVTZ.dat b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c740386c --- /dev/null +++ b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : XMS-CASPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.20 _ _ false diff --git a/static/data/abs/ethylene_exFCI_.dat b/static/data/abs/ethylene_exFCI_.dat new file mode 100644 index 00000000..86b008e7 --- /dev/null +++ b/static/data/abs/ethylene_exFCI_.dat @@ -0,0 +1,12 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : exFCI +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 12.15 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.82 _ _ false diff --git a/static/data/abs/ethylene_exFCI_6-31+G(d).dat b/static/data/abs/ethylene_exFCI_6-31+G(d).dat new file mode 100644 index 00000000..aa641696 --- /dev/null +++ b/static/data/abs/ethylene_exFCI_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : exFCI,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.38 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.86 _ _ false diff --git a/static/data/abs/formaldehyde_CASPT2_6-31+G(d).dat b/static/data/abs/formaldehyde_CASPT2_6-31+G(d).dat new file mode 100644 index 00000000..a1f7bdb0 --- /dev/null +++ b/static/data/abs/formaldehyde_CASPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CASPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.80 _ _ false diff --git a/static/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..77a70945 --- /dev/null +++ b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CASPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.38 _ _ false diff --git a/static/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..ad63c6f1 --- /dev/null +++ b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.26 _ _ false diff --git a/static/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..389d96b3 --- /dev/null +++ b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CASPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.27 _ _ false diff --git a/static/data/abs/formaldehyde_CC3_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..581d1eae --- /dev/null +++ b/static/data/abs/formaldehyde_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 11.19 34 _ false diff --git a/static/data/abs/formaldehyde_CCSDTQP_6-31+G(d).dat b/static/data/abs/formaldehyde_CCSDTQP_6-31+G(d).dat new file mode 100644 index 00000000..0ba3a3ac --- /dev/null +++ b/static/data/abs/formaldehyde_CCSDTQP_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CCSDTQP,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.86 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ.dat new file mode 100644 index 00000000..bf1938ca --- /dev/null +++ b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CCSDT,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.80 _ _ false diff --git a/static/data/abs/formaldehyde_MS-CASPT2_6-31+G(d).dat b/static/data/abs/formaldehyde_MS-CASPT2_6-31+G(d).dat new file mode 100644 index 00000000..cfba118b --- /dev/null +++ b/static/data/abs/formaldehyde_MS-CASPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : MS-CASPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.86 _ _ false diff --git a/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..5cfa5fa1 --- /dev/null +++ b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : MS-CASPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.45 _ _ false diff --git a/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..0b36e99a --- /dev/null +++ b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : MS-CASPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.34 _ _ false diff --git a/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e9813c98 --- /dev/null +++ b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : MS-CASPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.35 _ _ false diff --git a/static/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d).dat new file mode 100644 index 00000000..e7b78476 --- /dev/null +++ b/static/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : PC-NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.84 _ _ false diff --git a/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..88865799 --- /dev/null +++ b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.37 _ _ false diff --git a/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..f75dac36 --- /dev/null +++ b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.25 _ _ false diff --git a/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8884205b --- /dev/null +++ b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.26 _ _ false diff --git a/static/data/abs/formaldehyde_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/formaldehyde_SC-NEVPT2_6-31+G(d).dat new file mode 100644 index 00000000..57a9b660 --- /dev/null +++ b/static/data/abs/formaldehyde_SC-NEVPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : SC-NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.87 _ _ false diff --git a/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..c02eea55 --- /dev/null +++ b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.40 _ _ false diff --git a/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..dae27251 --- /dev/null +++ b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.29 _ _ false diff --git a/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3bf03b6f --- /dev/null +++ b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.30 _ _ false diff --git a/static/data/abs/formaldehyde_XMS-CASPT2_6-31+G(d).dat b/static/data/abs/formaldehyde_XMS-CASPT2_6-31+G(d).dat new file mode 100644 index 00000000..cc400f12 --- /dev/null +++ b/static/data/abs/formaldehyde_XMS-CASPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : XMS-CASPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.87 _ _ false diff --git a/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..7e50918c --- /dev/null +++ b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : XMS-CASPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.47 _ _ false diff --git a/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..d20f632e --- /dev/null +++ b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : XMS-CASPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.34 _ _ false diff --git a/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8e9f747e --- /dev/null +++ b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : XMS-CASPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.36 _ _ false diff --git a/static/data/abs/formaldehyde_exFCI_.dat b/static/data/abs/formaldehyde_exFCI_.dat new file mode 100644 index 00000000..d3dc54c2 --- /dev/null +++ b/static/data/abs/formaldehyde_exFCI_.dat @@ -0,0 +1,12 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : exFCI +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 9.82 _ _ false + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 5.66 _ _ false diff --git a/static/data/abs/formaldehyde_exFCI_6-31+G(d).dat b/static/data/abs/formaldehyde_exFCI_6-31+G(d).dat new file mode 100644 index 00000000..4eede0d7 --- /dev/null +++ b/static/data/abs/formaldehyde_exFCI_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : exFCI,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.86 _ _ false + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 5.60 _ _ false diff --git a/static/data/abs/glyoxal_CASPT2_6-31+G(d).dat b/static/data/abs/glyoxal_CASPT2_6-31+G(d).dat new file mode 100644 index 00000000..c6294e7f --- /dev/null +++ b/static/data/abs/glyoxal_CASPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CASPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.58 _ _ false diff --git a/static/data/abs/glyoxal_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/glyoxal_CASPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..6ee8d367 --- /dev/null +++ b/static/data/abs/glyoxal_CASPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CASPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.47 _ _ false diff --git a/static/data/abs/glyoxal_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/glyoxal_CASPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..25507eff --- /dev/null +++ b/static/data/abs/glyoxal_CASPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.43 _ _ false diff --git a/static/data/abs/glyoxal_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CASPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7ec4c3cb --- /dev/null +++ b/static/data/abs/glyoxal_CASPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CASPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.42 _ _ false diff --git a/static/data/abs/glyoxal_CC3_.dat b/static/data/abs/glyoxal_CC3_.dat new file mode 100644 index 00000000..b42db216 --- /dev/null +++ b/static/data/abs/glyoxal_CC3_.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CC3 +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.58 _ _ false diff --git a/static/data/abs/glyoxal_CC3_aug-cc-pVQZ.dat b/static/data/abs/glyoxal_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..938b2ab2 --- /dev/null +++ b/static/data/abs/glyoxal_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 1 _ false diff --git a/static/data/abs/glyoxal_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/glyoxal_PC-NEVPT2_6-31+G(d).dat new file mode 100644 index 00000000..84a92928 --- /dev/null +++ b/static/data/abs/glyoxal_PC-NEVPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : PC-NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.66 _ _ false diff --git a/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..c2f8bd5a --- /dev/null +++ b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.56 _ _ false diff --git a/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..f6b58774 --- /dev/null +++ b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.52 _ _ false diff --git a/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d30f055d --- /dev/null +++ b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.52 _ _ false diff --git a/static/data/abs/glyoxal_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/glyoxal_SC-NEVPT2_6-31+G(d).dat new file mode 100644 index 00000000..f86b5aab --- /dev/null +++ b/static/data/abs/glyoxal_SC-NEVPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : SC-NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.68 _ _ false diff --git a/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..d83d5f59 --- /dev/null +++ b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.58 _ _ false diff --git a/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..4f9e2b60 --- /dev/null +++ b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.55 _ _ false diff --git a/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e3593467 --- /dev/null +++ b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.55 _ _ false diff --git a/static/data/abs/glyoxal_exFCI_.dat b/static/data/abs/glyoxal_exFCI_.dat new file mode 100644 index 00000000..e4a7b6ff --- /dev/null +++ b/static/data/abs/glyoxal_exFCI_.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : exFCI +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.66 _ _ false diff --git a/static/data/abs/glyoxal_exFCI_6-31+G(d).dat b/static/data/abs/glyoxal_exFCI_6-31+G(d).dat new file mode 100644 index 00000000..b5f18f86 --- /dev/null +++ b/static/data/abs/glyoxal_exFCI_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : exFCI,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.60 _ _ false diff --git a/static/data/abs/glyoxal_exFCI_aug-cc-pVDZ.dat b/static/data/abs/glyoxal_exFCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..ce7ad819 --- /dev/null +++ b/static/data/abs/glyoxal_exFCI_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : exFCI,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.48 _ _ false diff --git a/static/data/abs/hexatriene_CASPT2_6-31+G(d).dat b/static/data/abs/hexatriene_CASPT2_6-31+G(d).dat new file mode 100644 index 00000000..4b7cf2ef --- /dev/null +++ b/static/data/abs/hexatriene_CASPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CASPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.62 _ _ false diff --git a/static/data/abs/hexatriene_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/hexatriene_CASPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..f84c5134 --- /dev/null +++ b/static/data/abs/hexatriene_CASPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CASPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.61 _ _ false diff --git a/static/data/abs/hexatriene_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/hexatriene_CASPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..9d5d1395 --- /dev/null +++ b/static/data/abs/hexatriene_CASPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.58 _ _ false diff --git a/static/data/abs/hexatriene_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CASPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..37afe7f7 --- /dev/null +++ b/static/data/abs/hexatriene_CASPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CASPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.58 _ _ false diff --git a/static/data/abs/hexatriene_CC3_.dat b/static/data/abs/hexatriene_CC3_.dat new file mode 100644 index 00000000..b183d6fc --- /dev/null +++ b/static/data/abs/hexatriene_CC3_.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CC3 +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.58 _ _ false diff --git a/static/data/abs/hexatriene_CC3_6-31+G(d).dat b/static/data/abs/hexatriene_CC3_6-31+G(d).dat new file mode 100644 index 00000000..cc64f746 --- /dev/null +++ b/static/data/abs/hexatriene_CC3_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.78 65 _ false diff --git a/static/data/abs/hexatriene_CC3_aug-cc-pVDZ.dat b/static/data/abs/hexatriene_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..5f3879b6 --- /dev/null +++ b/static/data/abs/hexatriene_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.77 67 _ false diff --git a/static/data/abs/hexatriene_CCSDT_6-31+G(d).dat b/static/data/abs/hexatriene_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..5d9fc56c --- /dev/null +++ b/static/data/abs/hexatriene_CCSDT_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.64 _ _ false diff --git a/static/data/abs/hexatriene_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/hexatriene_PC-NEVPT2_6-31+G(d).dat new file mode 100644 index 00000000..41a91f8a --- /dev/null +++ b/static/data/abs/hexatriene_PC-NEVPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : PC-NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.67 _ _ false diff --git a/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..c5cfac4c --- /dev/null +++ b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.66 _ _ false diff --git a/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..cdcbe050 --- /dev/null +++ b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.64 _ _ false diff --git a/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7e9a24b0 --- /dev/null +++ b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.64 _ _ false diff --git a/static/data/abs/hexatriene_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/hexatriene_SC-NEVPT2_6-31+G(d).dat new file mode 100644 index 00000000..5e2f0254 --- /dev/null +++ b/static/data/abs/hexatriene_SC-NEVPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : SC-NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.70 _ _ false diff --git a/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..87341f82 --- /dev/null +++ b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.69 _ _ false diff --git a/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..09a2ae57 --- /dev/null +++ b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.67 _ _ false diff --git a/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3981198d --- /dev/null +++ b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.67 _ _ false diff --git a/static/data/abs/hexatriene_exFCI_.dat b/static/data/abs/hexatriene_exFCI_.dat new file mode 100644 index 00000000..744533ea --- /dev/null +++ b/static/data/abs/hexatriene_exFCI_.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : exFCI +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 4.72 _ _ false diff --git a/static/data/abs/hexatriene_exFCI_6-31+G(d).dat b/static/data/abs/hexatriene_exFCI_6-31+G(d).dat new file mode 100644 index 00000000..464a9d39 --- /dev/null +++ b/static/data/abs/hexatriene_exFCI_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : exFCI,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 4.86 _ _ false diff --git a/static/data/abs/hexatriene_exFCI_aug-cc-pVDZ.dat b/static/data/abs/hexatriene_exFCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..dc7c2627 --- /dev/null +++ b/static/data/abs/hexatriene_exFCI_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : exFCI,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 4.84 _ _ false diff --git a/static/data/abs/hexatriene_exFCI_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_exFCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ef88135e --- /dev/null +++ b/static/data/abs/hexatriene_exFCI_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : exFCI,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 4.76 _ _ false diff --git a/static/data/abs/nitrosomethane_CASPT2_6-31+G(d).dat b/static/data/abs/nitrosomethane_CASPT2_6-31+G(d).dat new file mode 100644 index 00000000..a58c93d1 --- /dev/null +++ b/static/data/abs/nitrosomethane_CASPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CASPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.93 _ _ false diff --git a/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..26520cfc --- /dev/null +++ b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CASPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.88 _ _ false diff --git a/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..76514a7b --- /dev/null +++ b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.78 _ _ false diff --git a/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..10117fb6 --- /dev/null +++ b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CASPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.79 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..8f2106ff --- /dev/null +++ b/static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.74 2 _ false diff --git a/static/data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d).dat new file mode 100644 index 00000000..e236c76e --- /dev/null +++ b/static/data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : PC-NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.92 _ _ false diff --git a/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..7cab34a2 --- /dev/null +++ b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.88 _ _ false diff --git a/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..e616a35e --- /dev/null +++ b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.78 _ _ false diff --git a/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b28adca7 --- /dev/null +++ b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.79 _ _ false diff --git a/static/data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d).dat new file mode 100644 index 00000000..a05d23f8 --- /dev/null +++ b/static/data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : SC-NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.94 _ _ false diff --git a/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..40cc6c5b --- /dev/null +++ b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.90 _ _ false diff --git a/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..2abb8924 --- /dev/null +++ b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.80 _ _ false diff --git a/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0e479a57 --- /dev/null +++ b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.81 _ _ false diff --git a/static/data/abs/nitrosomethane_exFCI_.dat b/static/data/abs/nitrosomethane_exFCI_.dat new file mode 100644 index 00000000..ec0bc248 --- /dev/null +++ b/static/data/abs/nitrosomethane_exFCI_.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : exFCI +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.72 _ _ false diff --git a/static/data/abs/nitrosomethane_exFCI_6-31+G(d).dat b/static/data/abs/nitrosomethane_exFCI_6-31+G(d).dat new file mode 100644 index 00000000..b58961d5 --- /dev/null +++ b/static/data/abs/nitrosomethane_exFCI_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : exFCI,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.86 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.51 _ _ false diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVQZ.dat new file mode 100644 index 00000000..42adb720 --- /dev/null +++ b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : exFCI,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.32 _ _ false diff --git a/static/data/abs/nitroxyl_CASPT2_6-31+G(d).dat b/static/data/abs/nitroxyl_CASPT2_6-31+G(d).dat new file mode 100644 index 00000000..f408087a --- /dev/null +++ b/static/data/abs/nitroxyl_CASPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CASPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.55 _ _ false diff --git a/static/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..78213b70 --- /dev/null +++ b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CASPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.46 _ _ false diff --git a/static/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..3a9cac55 --- /dev/null +++ b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.34 _ _ false diff --git a/static/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..19b5eec7 --- /dev/null +++ b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CASPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.36 _ _ false diff --git a/static/data/abs/nitroxyl_CC3_6-31+G(d).dat b/static/data/abs/nitroxyl_CC3_6-31+G(d).dat new file mode 100644 index 00000000..2b206660 --- /dev/null +++ b/static/data/abs/nitroxyl_CC3_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.28 0 _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 9.27 7 _ false diff --git a/static/data/abs/nitroxyl_CC3_aug-cc-pVDZ.dat b/static/data/abs/nitroxyl_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..53cc1996 --- /dev/null +++ b/static/data/abs/nitroxyl_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.25 0 _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 9.17 28 _ false diff --git a/static/data/abs/nitroxyl_CC3_aug-cc-pVQZ.dat b/static/data/abs/nitroxyl_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..27bf0fc7 --- /dev/null +++ b/static/data/abs/nitroxyl_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.23 0 _ false diff --git a/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2604d0c9 --- /dev/null +++ b/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.26 0 _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 9.17 12 _ false diff --git a/static/data/abs/nitroxyl_CCSDTQP_6-31+G(d).dat b/static/data/abs/nitroxyl_CCSDTQP_6-31+G(d).dat new file mode 100644 index 00000000..819c36c5 --- /dev/null +++ b/static/data/abs/nitroxyl_CCSDTQP_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CCSDTQP,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.51 _ _ false diff --git a/static/data/abs/nitroxyl_CCSDTQ_6-31+G(d).dat b/static/data/abs/nitroxyl_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..7febf0e7 --- /dev/null +++ b/static/data/abs/nitroxyl_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.54 _ _ false diff --git a/static/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..69b9de64 --- /dev/null +++ b/static/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.42 _ _ false diff --git a/static/data/abs/nitroxyl_CCSDT_6-31+G(d).dat b/static/data/abs/nitroxyl_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..aa1a5801 --- /dev/null +++ b/static/data/abs/nitroxyl_CCSDT_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.81 _ _ false diff --git a/static/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..63b3df93 --- /dev/null +++ b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.76 _ _ false diff --git a/static/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ.dat new file mode 100644 index 00000000..2b6ccb4c --- /dev/null +++ b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CCSDT,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.80 _ _ false diff --git a/static/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6be56237 --- /dev/null +++ b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.79 _ _ false diff --git a/static/data/abs/nitroxyl_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/nitroxyl_PC-NEVPT2_6-31+G(d).dat new file mode 100644 index 00000000..dc474e5d --- /dev/null +++ b/static/data/abs/nitroxyl_PC-NEVPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : PC-NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.56 _ _ false diff --git a/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..a7f8ebf2 --- /dev/null +++ b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.46 _ _ false diff --git a/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..28770b9b --- /dev/null +++ b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.35 _ _ false diff --git a/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bc3086c2 --- /dev/null +++ b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.37 _ _ false diff --git a/static/data/abs/nitroxyl_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/nitroxyl_SC-NEVPT2_6-31+G(d).dat new file mode 100644 index 00000000..66208082 --- /dev/null +++ b/static/data/abs/nitroxyl_SC-NEVPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : SC-NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.58 _ _ false diff --git a/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..1ce53792 --- /dev/null +++ b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.48 _ _ false diff --git a/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..d358286c --- /dev/null +++ b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.38 _ _ false diff --git a/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ed826074 --- /dev/null +++ b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.40 _ _ false diff --git a/static/data/abs/nitroxyl_exFCI_6-31+G(d).dat b/static/data/abs/nitroxyl_exFCI_6-31+G(d).dat new file mode 100644 index 00000000..4071a10e --- /dev/null +++ b/static/data/abs/nitroxyl_exFCI_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : exFCI,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.51 _ _ false diff --git a/static/data/abs/nitroxyl_exFCI_aug-cc-pVDZ.dat b/static/data/abs/nitroxyl_exFCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..f44e3e18 --- /dev/null +++ b/static/data/abs/nitroxyl_exFCI_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : exFCI,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.40 _ _ false diff --git a/static/data/abs/nitroxyl_exFCI_aug-cc-pVQZ.dat b/static/data/abs/nitroxyl_exFCI_aug-cc-pVQZ.dat new file mode 100644 index 00000000..b7106c07 --- /dev/null +++ b/static/data/abs/nitroxyl_exFCI_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : exFCI,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.32 _ _ false diff --git a/static/data/abs/nitroxyl_exFCI_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_exFCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..080e9f76 --- /dev/null +++ b/static/data/abs/nitroxyl_exFCI_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : exFCI,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.33 _ _ false diff --git a/static/data/abs/pyrazine_CASPT2_6-31+G(d).dat b/static/data/abs/pyrazine_CASPT2_6-31+G(d).dat new file mode 100644 index 00000000..269b1983 --- /dev/null +++ b/static/data/abs/pyrazine_CASPT2_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : CASPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.06 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.91 _ _ false diff --git a/static/data/abs/pyrazine_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/pyrazine_CASPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..2e151de1 --- /dev/null +++ b/static/data/abs/pyrazine_CASPT2_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : CASPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 7.91 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.85 _ _ false diff --git a/static/data/abs/pyrazine_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/pyrazine_CASPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..23908987 --- /dev/null +++ b/static/data/abs/pyrazine_CASPT2_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 7.80 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.77 _ _ false diff --git a/static/data/abs/pyrazine_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CASPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ec54ff03 --- /dev/null +++ b/static/data/abs/pyrazine_CASPT2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : CASPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 7.81 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.77 _ _ false diff --git a/static/data/abs/pyrazine_CCSDT_.dat b/static/data/abs/pyrazine_CCSDT_.dat new file mode 100644 index 00000000..a239c8b0 --- /dev/null +++ b/static/data/abs/pyrazine_CCSDT_.dat @@ -0,0 +1,11 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : CCSDT +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 4.66 _ _ false diff --git a/static/data/abs/pyrazine_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/pyrazine_PC-NEVPT2_6-31+G(d).dat new file mode 100644 index 00000000..80eec145 --- /dev/null +++ b/static/data/abs/pyrazine_PC-NEVPT2_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : PC-NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.25 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.12 _ _ false diff --git a/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..3edae3c7 --- /dev/null +++ b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.12 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.07 _ _ false diff --git a/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..0640df7d --- /dev/null +++ b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.04 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.00 _ _ false diff --git a/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6a3e38de --- /dev/null +++ b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.04 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.00 _ _ false diff --git a/static/data/abs/pyrazine_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/pyrazine_SC-NEVPT2_6-31+G(d).dat new file mode 100644 index 00000000..4e48ffda --- /dev/null +++ b/static/data/abs/pyrazine_SC-NEVPT2_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : SC-NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.27 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.16 _ _ false diff --git a/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..7fd9fcb8 --- /dev/null +++ b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.15 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.12 _ _ false diff --git a/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..4cd1dd20 --- /dev/null +++ b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.07 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.05 _ _ false diff --git a/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..00d0d4c1 --- /dev/null +++ b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.07 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.05 _ _ false diff --git a/static/data/abs/tetrazine_CASPT2_6-31+G(d).dat b/static/data/abs/tetrazine_CASPT2_6-31+G(d).dat new file mode 100644 index 00000000..750ff8ba --- /dev/null +++ b/static/data/abs/tetrazine_CASPT2_6-31+G(d).dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CASPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.86 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.00 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.54 _ _ false diff --git a/static/data/abs/tetrazine_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/tetrazine_CASPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..5588edda --- /dev/null +++ b/static/data/abs/tetrazine_CASPT2_aug-cc-pVDZ.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CASPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.79 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.95 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.47 _ _ false diff --git a/static/data/abs/tetrazine_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/tetrazine_CASPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..b3fb6318 --- /dev/null +++ b/static/data/abs/tetrazine_CASPT2_aug-cc-pVQZ.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.68 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.85 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.39 _ _ false diff --git a/static/data/abs/tetrazine_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CASPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0316a701 --- /dev/null +++ b/static/data/abs/tetrazine_CASPT2_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CASPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.69 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.85 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.39 _ _ false diff --git a/static/data/abs/tetrazine_CC3_.dat b/static/data/abs/tetrazine_CC3_.dat new file mode 100644 index 00000000..5d375b09 --- /dev/null +++ b/static/data/abs/tetrazine_CC3_.dat @@ -0,0 +1,12 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CC3 +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.76 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.50 _ _ false diff --git a/static/data/abs/tetrazine_CC3_aug-cc-pVQZ.dat b/static/data/abs/tetrazine_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..b81915b5 --- /dev/null +++ b/static/data/abs/tetrazine_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.19 1 _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.60 1 _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.34 6 _ false diff --git a/static/data/abs/tetrazine_CCSDT_.dat b/static/data/abs/tetrazine_CCSDT_.dat new file mode 100644 index 00000000..54c752e3 --- /dev/null +++ b/static/data/abs/tetrazine_CCSDT_.dat @@ -0,0 +1,11 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CCSDT +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.66 _ _ false diff --git a/static/data/abs/tetrazine_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/tetrazine_PC-NEVPT2_6-31+G(d).dat new file mode 100644 index 00000000..4aec376e --- /dev/null +++ b/static/data/abs/tetrazine_PC-NEVPT2_6-31+G(d).dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : PC-NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.75 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.25 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.63 _ _ false diff --git a/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..50ed3d23 --- /dev/null +++ b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.70 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.22 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.58 _ _ false diff --git a/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..3d73814c --- /dev/null +++ b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.60 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.14 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.51 _ _ false diff --git a/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..85e8f934 --- /dev/null +++ b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.61 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.15 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.51 _ _ false diff --git a/static/data/abs/tetrazine_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/tetrazine_SC-NEVPT2_6-31+G(d).dat new file mode 100644 index 00000000..96013dc7 --- /dev/null +++ b/static/data/abs/tetrazine_SC-NEVPT2_6-31+G(d).dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : SC-NEVPT2,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.82 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.30 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.69 _ _ false diff --git a/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..106ae52f --- /dev/null +++ b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.78 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.27 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.64 _ _ false diff --git a/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..6fc3c485 --- /dev/null +++ b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVQZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.68 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.20 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.57 _ _ false diff --git a/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e92b887e --- /dev/null +++ b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.69 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.20 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.57 _ _ false From 79b66f33cd501eef40a41493bcbc59e3e5701762 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Thu, 26 Mar 2020 17:53:42 +0100 Subject: [PATCH 08/25] Fix doublon assertion --- static/js/data.js | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/static/js/data.js b/static/js/data.js index 568981d4..3846ae4c 100644 --- a/static/js/data.js +++ b/static/js/data.js @@ -333,7 +333,7 @@ class dataFileBase { // 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) { + if (double.indexOf(element) === -1) { double.push(dat.excitations[i]) } } From d2da9e987b81dd3d25c675cc6c4ad582b0901077 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Fri, 27 Mar 2020 11:46:56 +0100 Subject: [PATCH 09/25] Fix carbon dimer symmetry --- static/data/abs/carbon_dimer_CASPT2_6-31+G(d).dat | 2 +- static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ.dat | 2 +- static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ.dat | 2 +- static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbon_dimer_CC3_6-31+G(d).dat | 2 +- static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ.dat | 2 +- static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ.dat | 2 +- static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d).dat | 2 +- static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ.dat | 2 +- static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d).dat | 2 +- static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ.dat | 2 +- static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbon_dimer_CCSDT_6-31+G(d).dat | 2 +- static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ.dat | 2 +- static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ.dat | 2 +- static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d).dat | 2 +- static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ.dat | 2 +- static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ.dat | 2 +- static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d).dat | 2 +- static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ.dat | 2 +- static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ.dat | 2 +- static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbon_dimer_exFCI_.dat | 2 +- static/data/abs/carbon_dimer_exFCI_6-31+G(d).dat | 2 +- static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ.dat | 2 +- static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ.dat | 2 +- static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ.dat | 2 +- static/js/data.js | 2 +- 31 files changed, 31 insertions(+), 31 deletions(-) diff --git a/static/data/abs/carbon_dimer_CASPT2_6-31+G(d).dat b/static/data/abs/carbon_dimer_CASPT2_6-31+G(d).dat index 4f4428c5..8b8568e9 100644 --- a/static/data/abs/carbon_dimer_CASPT2_6-31+G(d).dat +++ b/static/data/abs/carbon_dimer_CASPT2_6-31+G(d).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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.40 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.40 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.62 _ _ false diff --git a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ.dat index d69aadac..e4724865 100644 --- a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_dimer_CASPT2_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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.36 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.36 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.65 _ _ false diff --git a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ.dat index 14556b14..49fe49c0 100644 --- a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_dimer_CASPT2_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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.21 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.21 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.50 _ _ false diff --git a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ.dat index ae16d5d1..332d89ab 100644 --- a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_dimer_CASPT2_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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.24 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.24 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.53 _ _ false diff --git a/static/data/abs/carbon_dimer_CC3_6-31+G(d).dat b/static/data/abs/carbon_dimer_CC3_6-31+G(d).dat index fceb0dfc..3798f621 100644 --- a/static/data/abs/carbon_dimer_CC3_6-31+G(d).dat +++ b/static/data/abs/carbon_dimer_CC3_6-31+G(d).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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.10 0 _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.10 0 _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 3.23 0 _ false diff --git a/static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ.dat index 7ad8a4c1..8ea2d822 100644 --- a/static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_dimer_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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.11 0 _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.11 0 _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 3.28 0 _ false diff --git a/static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ.dat b/static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ.dat index 13ff495a..fcedd4dd 100644 --- a/static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_dimer_CC3_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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.03 0 _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.03 0 _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 3.24 0 _ false diff --git a/static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ.dat index f7e7a211..814eae1b 100644 --- a/static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_dimer_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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.05 0 _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.05 0 _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 3.26 0 _ false diff --git a/static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d).dat b/static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d).dat index 5e8b35ef..f4e4ce7b 100644 --- a/static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d).dat +++ b/static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d).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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.29 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.29 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.51 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ.dat index 889e3b51..7670c3fb 100644 --- a/static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_dimer_CCSDTQP_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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.21 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.21 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.50 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d).dat b/static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d).dat index f68bd38d..b53705b5 100644 --- a/static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d).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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.32 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.32 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.52 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ.dat index 01a7927a..95cc3702 100644 --- a/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_dimer_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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.24 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.24 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.52 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ.dat index e9b46c17..36595d10 100644 --- a/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_dimer_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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.13 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.13 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.45 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDT_6-31+G(d).dat b/static/data/abs/carbon_dimer_CCSDT_6-31+G(d).dat index 71a352ae..56be515e 100644 --- a/static/data/abs/carbon_dimer_CCSDT_6-31+G(d).dat +++ b/static/data/abs/carbon_dimer_CCSDT_6-31+G(d).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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.69 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.69 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.86 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ.dat index f8ddd8e2..5a2fe685 100644 --- a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_dimer_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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.63 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.63 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.87 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ.dat index 4d7e32e9..39b25a89 100644 --- a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_dimer_CCSDT_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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.57 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.57 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.87 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ.dat index ae1f2714..58de20f2 100644 --- a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_dimer_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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.57 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.57 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.86 _ _ false diff --git a/static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d).dat index 75f1dfb8..df0c92f5 100644 --- a/static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d).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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.33 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.33 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.54 _ _ false diff --git a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ.dat index af93c64a..5abba101 100644 --- a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_dimer_PC-NEVPT2_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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.26 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.26 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.54 _ _ false diff --git a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ.dat index b0251691..d1bd1251 100644 --- a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_dimer_PC-NEVPT2_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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.08 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.08 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.39 _ _ false diff --git a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ.dat index a17fa88c..64147f43 100644 --- a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_dimer_PC-NEVPT2_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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.12 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.12 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.42 _ _ false diff --git a/static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d).dat index 12182457..d20fb334 100644 --- a/static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d).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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.35 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.35 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.58 _ _ false diff --git a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ.dat index cf8b154e..cfe3cf80 100644 --- a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_dimer_SC-NEVPT2_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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.28 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.28 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.60 _ _ false diff --git a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ.dat index 2ee48825..a9db812d 100644 --- a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_dimer_SC-NEVPT2_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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.11 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.11 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.44 _ _ false diff --git a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ.dat index 496e3f63..29da742b 100644 --- a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_dimer_SC-NEVPT2_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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.14 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.14 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.48 _ _ false diff --git a/static/data/abs/carbon_dimer_exFCI_.dat b/static/data/abs/carbon_dimer_exFCI_.dat index 75f03987..f0c77858 100644 --- a/static/data/abs/carbon_dimer_exFCI_.dat +++ b/static/data/abs/carbon_dimer_exFCI_.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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.11 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.11 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.43 _ _ false diff --git a/static/data/abs/carbon_dimer_exFCI_6-31+G(d).dat b/static/data/abs/carbon_dimer_exFCI_6-31+G(d).dat index e2938309..0b8ad0e8 100644 --- a/static/data/abs/carbon_dimer_exFCI_6-31+G(d).dat +++ b/static/data/abs/carbon_dimer_exFCI_6-31+G(d).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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.29 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.29 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.51 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.27 _ _ false diff --git a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ.dat index a9e54e3d..547d9818 100644 --- a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ.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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.21 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.21 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.50 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.21 _ _ false diff --git a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ.dat b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ.dat index d9aaedea..017acaa7 100644 --- a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ.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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.06 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.06 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.40 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.23 _ _ false diff --git a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ.dat index af89dcc5..eb640bf3 100644 --- a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_dimer_exFCI_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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.09 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.09 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.42 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.22 _ _ false diff --git a/static/js/data.js b/static/js/data.js index 3846ae4c..0c677d43 100644 --- a/static/js/data.js +++ b/static/js/data.js @@ -338,7 +338,7 @@ class dataFileBase { } } }); - console.assert(double.length===0,"Double found",double,dat.sourceFile) + console.assert(double.length===0,"Double found",double,dat.molecule,dat.method.toString()) for (const ex of dat.excitations) { console.assert(Number.isNaN(ex.T1.valueOf()) | ex.T1>50 | ex.isUnsafe==true,"Must be unsafe",dat,ex) } From a4c146ba1d92350c281c37917da2da2b24c5751e Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Fri, 27 Mar 2020 14:11:15 +0100 Subject: [PATCH 10/25] Delete unnecessary files --- static/data/abs/acrolein_exFCI_.dat | 12 ------------ static/data/abs/benzene_CASPT2_.dat | 11 ----------- static/data/abs/benzene_exFCI_.dat | 12 ------------ static/data/abs/beryllium_exFCI_.dat | 12 ------------ static/data/abs/butadiene_exFCI_.dat | 12 ------------ static/data/abs/carbon_dimer_exFCI_.dat | 12 ------------ static/data/abs/carbon_trimer_exFCI_.dat | 11 ----------- static/data/abs/ethylene_exFCI_.dat | 12 ------------ static/data/abs/formaldehyde_exFCI_.dat | 12 ------------ static/data/abs/glyoxal_CC3_.dat | 11 ----------- static/data/abs/glyoxal_exFCI_.dat | 11 ----------- static/data/abs/hexatriene_CC3_.dat | 11 ----------- static/data/abs/hexatriene_exFCI_.dat | 11 ----------- static/data/abs/nitrosomethane_exFCI_.dat | 11 ----------- static/data/abs/pyrazine_CCSDT_.dat | 11 ----------- static/data/abs/tetrazine_CC3_.dat | 12 ------------ static/data/abs/tetrazine_CCSDT_.dat | 11 ----------- 17 files changed, 195 deletions(-) delete mode 100644 static/data/abs/acrolein_exFCI_.dat delete mode 100644 static/data/abs/benzene_CASPT2_.dat delete mode 100644 static/data/abs/benzene_exFCI_.dat delete mode 100644 static/data/abs/beryllium_exFCI_.dat delete mode 100644 static/data/abs/butadiene_exFCI_.dat delete mode 100644 static/data/abs/carbon_dimer_exFCI_.dat delete mode 100644 static/data/abs/carbon_trimer_exFCI_.dat delete mode 100644 static/data/abs/ethylene_exFCI_.dat delete mode 100644 static/data/abs/formaldehyde_exFCI_.dat delete mode 100644 static/data/abs/glyoxal_CC3_.dat delete mode 100644 static/data/abs/glyoxal_exFCI_.dat delete mode 100644 static/data/abs/hexatriene_CC3_.dat delete mode 100644 static/data/abs/hexatriene_exFCI_.dat delete mode 100644 static/data/abs/nitrosomethane_exFCI_.dat delete mode 100644 static/data/abs/pyrazine_CCSDT_.dat delete mode 100644 static/data/abs/tetrazine_CC3_.dat delete mode 100644 static/data/abs/tetrazine_CCSDT_.dat diff --git a/static/data/abs/acrolein_exFCI_.dat b/static/data/abs/acrolein_exFCI_.dat deleted file mode 100644 index dd3d76d4..00000000 --- a/static/data/abs/acrolein_exFCI_.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Acrolein -# Comment : -# code : -# method : exFCI -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.16 _ _ false - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.41 _ _ false diff --git a/static/data/abs/benzene_CASPT2_.dat b/static/data/abs/benzene_CASPT2_.dat deleted file mode 100644 index 9bcc2f5c..00000000 --- a/static/data/abs/benzene_CASPT2_.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Benzene -# Comment : -# code : -# method : CASPT2 -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.20 _ _ false diff --git a/static/data/abs/benzene_exFCI_.dat b/static/data/abs/benzene_exFCI_.dat deleted file mode 100644 index 5ab18560..00000000 --- a/static/data/abs/benzene_exFCI_.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Benzene -# Comment : -# code : -# method : exFCI -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.41 _ _ false - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.06 _ _ false diff --git a/static/data/abs/beryllium_exFCI_.dat b/static/data/abs/beryllium_exFCI_.dat deleted file mode 100644 index cb20565b..00000000 --- a/static/data/abs/beryllium_exFCI_.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Beryllium -# Comment : -# code : -# method : exFCI -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.06 _ _ false - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 6.55 _ _ false diff --git a/static/data/abs/butadiene_exFCI_.dat b/static/data/abs/butadiene_exFCI_.dat deleted file mode 100644 index 919dea3c..00000000 --- a/static/data/abs/butadiene_exFCI_.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Butadiene -# Comment : -# code : -# method : exFCI -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.55 _ _ false - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 2.11 _ _ false diff --git a/static/data/abs/carbon_dimer_exFCI_.dat b/static/data/abs/carbon_dimer_exFCI_.dat deleted file mode 100644 index f0c77858..00000000 --- a/static/data/abs/carbon_dimer_exFCI_.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Carbon dimer -# Comment : -# code : -# method : exFCI -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.11 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.43 _ _ false diff --git a/static/data/abs/carbon_trimer_exFCI_.dat b/static/data/abs/carbon_trimer_exFCI_.dat deleted file mode 100644 index da39543d..00000000 --- a/static/data/abs/carbon_trimer_exFCI_.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Carbon trimer -# Comment : -# code : -# method : exFCI -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 12.15 _ _ false diff --git a/static/data/abs/ethylene_exFCI_.dat b/static/data/abs/ethylene_exFCI_.dat deleted file mode 100644 index 86b008e7..00000000 --- a/static/data/abs/ethylene_exFCI_.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Ethylene -# Comment : -# code : -# method : exFCI -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 12.15 _ _ false - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.82 _ _ false diff --git a/static/data/abs/formaldehyde_exFCI_.dat b/static/data/abs/formaldehyde_exFCI_.dat deleted file mode 100644 index d3dc54c2..00000000 --- a/static/data/abs/formaldehyde_exFCI_.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Formaldehyde -# Comment : -# code : -# method : exFCI -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 9.82 _ _ false - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 5.66 _ _ false diff --git a/static/data/abs/glyoxal_CC3_.dat b/static/data/abs/glyoxal_CC3_.dat deleted file mode 100644 index b42db216..00000000 --- a/static/data/abs/glyoxal_CC3_.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Glyoxal -# Comment : -# code : -# method : CC3 -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.58 _ _ false diff --git a/static/data/abs/glyoxal_exFCI_.dat b/static/data/abs/glyoxal_exFCI_.dat deleted file mode 100644 index e4a7b6ff..00000000 --- a/static/data/abs/glyoxal_exFCI_.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Glyoxal -# Comment : -# code : -# method : exFCI -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.66 _ _ false diff --git a/static/data/abs/hexatriene_CC3_.dat b/static/data/abs/hexatriene_CC3_.dat deleted file mode 100644 index b183d6fc..00000000 --- a/static/data/abs/hexatriene_CC3_.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Hexatriene -# Comment : -# code : -# method : CC3 -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.58 _ _ false diff --git a/static/data/abs/hexatriene_exFCI_.dat b/static/data/abs/hexatriene_exFCI_.dat deleted file mode 100644 index 744533ea..00000000 --- a/static/data/abs/hexatriene_exFCI_.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Hexatriene -# Comment : -# code : -# method : exFCI -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 4.72 _ _ false diff --git a/static/data/abs/nitrosomethane_exFCI_.dat b/static/data/abs/nitrosomethane_exFCI_.dat deleted file mode 100644 index ec0bc248..00000000 --- a/static/data/abs/nitrosomethane_exFCI_.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Nitrosomethane -# Comment : -# code : -# method : exFCI -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.72 _ _ false diff --git a/static/data/abs/pyrazine_CCSDT_.dat b/static/data/abs/pyrazine_CCSDT_.dat deleted file mode 100644 index a239c8b0..00000000 --- a/static/data/abs/pyrazine_CCSDT_.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Pyrazine -# Comment : -# code : -# method : CCSDT -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 4.66 _ _ false diff --git a/static/data/abs/tetrazine_CC3_.dat b/static/data/abs/tetrazine_CC3_.dat deleted file mode 100644 index 5d375b09..00000000 --- a/static/data/abs/tetrazine_CC3_.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Tetrazine -# Comment : -# code : -# method : CC3 -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.76 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.50 _ _ false diff --git a/static/data/abs/tetrazine_CCSDT_.dat b/static/data/abs/tetrazine_CCSDT_.dat deleted file mode 100644 index 54c752e3..00000000 --- a/static/data/abs/tetrazine_CCSDT_.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Tetrazine -# Comment : -# code : -# method : CCSDT -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.66 _ _ false From 789adff6861b7c73bd409cce8b397c22c3f4b83e Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Fri, 27 Mar 2020 14:13:27 +0100 Subject: [PATCH 11/25] Fix carbon_dimer symmetry --- static/data/abs/carbon_dimer_CASPT2_6-31+G(d).dat | 2 +- static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ.dat | 2 +- static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ.dat | 2 +- static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbon_dimer_CC3_6-31+G(d).dat | 2 +- static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ.dat | 2 +- static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ.dat | 2 +- static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d).dat | 2 +- static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ.dat | 2 +- static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d).dat | 2 +- static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ.dat | 2 +- static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbon_dimer_CCSDT_6-31+G(d).dat | 2 +- static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ.dat | 2 +- static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ.dat | 2 +- static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d).dat | 2 +- static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ.dat | 2 +- static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ.dat | 2 +- static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d).dat | 2 +- static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ.dat | 2 +- static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ.dat | 2 +- static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbon_dimer_exFCI_6-31+G(d).dat | 2 +- static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ.dat | 2 +- static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ.dat | 2 +- static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ.dat | 2 +- 29 files changed, 29 insertions(+), 29 deletions(-) diff --git a/static/data/abs/carbon_dimer_CASPT2_6-31+G(d).dat b/static/data/abs/carbon_dimer_CASPT2_6-31+G(d).dat index 8b8568e9..6396bd8f 100644 --- a/static/data/abs/carbon_dimer_CASPT2_6-31+G(d).dat +++ b/static/data/abs/carbon_dimer_CASPT2_6-31+G(d).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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.40 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.40 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.62 _ _ false diff --git a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ.dat index e4724865..167fda50 100644 --- a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_dimer_CASPT2_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.36 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.36 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.65 _ _ false diff --git a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ.dat index 49fe49c0..3dcfdedc 100644 --- a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_dimer_CASPT2_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.21 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.21 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.50 _ _ false diff --git a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ.dat index 332d89ab..1ce68684 100644 --- a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_dimer_CASPT2_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.24 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.24 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.53 _ _ false diff --git a/static/data/abs/carbon_dimer_CC3_6-31+G(d).dat b/static/data/abs/carbon_dimer_CC3_6-31+G(d).dat index 3798f621..4a609618 100644 --- a/static/data/abs/carbon_dimer_CC3_6-31+G(d).dat +++ b/static/data/abs/carbon_dimer_CC3_6-31+G(d).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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.10 0 _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.10 0 _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 3.23 0 _ false diff --git a/static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ.dat index 8ea2d822..b55fdb5a 100644 --- a/static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_dimer_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.11 0 _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.11 0 _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 3.28 0 _ false diff --git a/static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ.dat b/static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ.dat index fcedd4dd..ea235976 100644 --- a/static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_dimer_CC3_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.03 0 _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.03 0 _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 3.24 0 _ false diff --git a/static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ.dat index 814eae1b..3f5b467d 100644 --- a/static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_dimer_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.05 0 _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.05 0 _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 3.26 0 _ false diff --git a/static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d).dat b/static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d).dat index f4e4ce7b..77619d14 100644 --- a/static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d).dat +++ b/static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d).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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.29 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.29 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.51 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ.dat index 7670c3fb..fa7b364b 100644 --- a/static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_dimer_CCSDTQP_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.21 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.21 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.50 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d).dat b/static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d).dat index b53705b5..32a1b470 100644 --- a/static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d).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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.32 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.32 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.52 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ.dat index 95cc3702..429c3a69 100644 --- a/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_dimer_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.24 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.24 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.52 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ.dat index 36595d10..4e20c03f 100644 --- a/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_dimer_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.13 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.13 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.45 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDT_6-31+G(d).dat b/static/data/abs/carbon_dimer_CCSDT_6-31+G(d).dat index 56be515e..b64435ec 100644 --- a/static/data/abs/carbon_dimer_CCSDT_6-31+G(d).dat +++ b/static/data/abs/carbon_dimer_CCSDT_6-31+G(d).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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.69 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.69 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.86 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ.dat index 5a2fe685..6600e291 100644 --- a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_dimer_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.63 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.63 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.87 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ.dat index 39b25a89..12bc8674 100644 --- a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_dimer_CCSDT_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.57 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.57 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.87 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ.dat index 58de20f2..69f4feac 100644 --- a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_dimer_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.57 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.57 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.86 _ _ false diff --git a/static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d).dat index df0c92f5..c345a5b1 100644 --- a/static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d).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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.33 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.33 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.54 _ _ false diff --git a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ.dat index 5abba101..48516114 100644 --- a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_dimer_PC-NEVPT2_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.26 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.26 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.54 _ _ false diff --git a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ.dat index d1bd1251..47237a46 100644 --- a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_dimer_PC-NEVPT2_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.08 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.08 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.39 _ _ false diff --git a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ.dat index 64147f43..4cd4f2ff 100644 --- a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_dimer_PC-NEVPT2_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.12 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.12 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.42 _ _ false diff --git a/static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d).dat index d20fb334..ffdaa344 100644 --- a/static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d).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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.35 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.35 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.58 _ _ false diff --git a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ.dat index cfe3cf80..627d7385 100644 --- a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_dimer_SC-NEVPT2_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.28 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.28 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.60 _ _ false diff --git a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ.dat index a9db812d..c2d77fef 100644 --- a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_dimer_SC-NEVPT2_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.11 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.11 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.44 _ _ false diff --git a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ.dat index 29da742b..add9a0a1 100644 --- a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_dimer_SC-NEVPT2_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.14 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.14 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.48 _ _ false diff --git a/static/data/abs/carbon_dimer_exFCI_6-31+G(d).dat b/static/data/abs/carbon_dimer_exFCI_6-31+G(d).dat index 0b8ad0e8..feac42f8 100644 --- a/static/data/abs/carbon_dimer_exFCI_6-31+G(d).dat +++ b/static/data/abs/carbon_dimer_exFCI_6-31+G(d).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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.29 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.29 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.51 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.27 _ _ false diff --git a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ.dat index 547d9818..8a561d9c 100644 --- a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ.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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.21 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.21 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.50 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.21 _ _ false diff --git a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ.dat b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ.dat index 017acaa7..2ad8c25f 100644 --- a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ.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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.06 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.06 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.40 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.23 _ _ false diff --git a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ.dat index eb640bf3..b9346141 100644 --- a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_dimer_exFCI_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.09 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.09 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.42 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.22 _ _ false From 14ed96134d623885e207f0e4a411db33ead796d8 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Fri, 27 Mar 2020 14:44:57 +0100 Subject: [PATCH 12/25] Fix symmetry alignment for QUEST#2 --- static/data/abs/acrolein_CASPT2_6-31+G(d).dat | 2 +- static/data/abs/acrolein_CASPT2_aug-cc-pVDZ.dat | 2 +- static/data/abs/acrolein_CASPT2_aug-cc-pVQZ.dat | 2 +- static/data/abs/acrolein_CASPT2_aug-cc-pVTZ.dat | 2 +- static/data/abs/acrolein_MS-CASPT2_6-31+G(d).dat | 2 +- static/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ.dat | 2 +- static/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ.dat | 2 +- static/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ.dat | 2 +- static/data/abs/acrolein_PC-NEVPT2_6-31+G(d).dat | 2 +- static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ.dat | 2 +- static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ.dat | 2 +- static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ.dat | 2 +- static/data/abs/acrolein_SC-NEVPT2_6-31+G(d).dat | 2 +- static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ.dat | 2 +- static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ.dat | 2 +- static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ.dat | 2 +- static/data/abs/acrolein_XMS-CASPT2_6-31+G(d).dat | 2 +- static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ.dat | 2 +- static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ.dat | 2 +- static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ.dat | 2 +- static/data/abs/acrolein_exFCI_6-31+G(d).dat | 4 ++-- static/data/abs/benzene_CASPT2_6-31+G(d).dat | 4 ++-- static/data/abs/benzene_CASPT2_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/benzene_CASPT2_aug-cc-pVQZ.dat | 4 ++-- static/data/abs/benzene_CASPT2_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/benzene_MS-CASPT2_6-31+G(d).dat | 2 +- static/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ.dat | 2 +- static/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ.dat | 2 +- static/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ.dat | 2 +- static/data/abs/benzene_PC-NEVPT2_6-31+G(d).dat | 4 ++-- static/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ.dat | 2 +- static/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/benzene_SC-NEVPT2_6-31+G(d).dat | 4 ++-- static/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ.dat | 4 ++-- static/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/benzene_XMS-CASPT2_6-31+G(d).dat | 2 +- static/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ.dat | 2 +- static/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ.dat | 2 +- static/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ.dat | 2 +- static/data/abs/benzene_exFCI_6-31+G(d).dat | 4 ++-- static/data/abs/benzene_exFCI_aug-cc-pVDZ.dat | 2 +- static/data/abs/benzene_exFCI_aug-cc-pVQZ.dat | 2 +- static/data/abs/benzene_exFCI_aug-cc-pVTZ.dat | 2 +- static/data/abs/beryllium_CASPT2_6-31+G(d).dat | 2 +- static/data/abs/beryllium_CASPT2_aug-cc-pVDZ.dat | 2 +- static/data/abs/beryllium_CASPT2_aug-cc-pVQZ.dat | 2 +- static/data/abs/beryllium_CASPT2_aug-cc-pVTZ.dat | 2 +- static/data/abs/beryllium_CC3_6-31+G(d).dat | 2 +- static/data/abs/beryllium_CC3_aug-cc-pVDZ.dat | 2 +- static/data/abs/beryllium_CC3_aug-cc-pVQZ.dat | 2 +- static/data/abs/beryllium_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/beryllium_CCSDTQ_6-31+G(d).dat | 2 +- static/data/abs/beryllium_CCSDTQ_aug-cc-pVDZ.dat | 2 +- static/data/abs/beryllium_CCSDTQ_aug-cc-pVQZ.dat | 2 +- static/data/abs/beryllium_CCSDTQ_aug-cc-pVTZ.dat | 2 +- static/data/abs/beryllium_CCSDT_6-31+G(d).dat | 2 +- static/data/abs/beryllium_CCSDT_aug-cc-pVDZ.dat | 2 +- static/data/abs/beryllium_CCSDT_aug-cc-pVQZ.dat | 2 +- static/data/abs/beryllium_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/abs/beryllium_NEVPT2_6-31+G(d).dat | 2 +- static/data/abs/beryllium_NEVPT2_aug-cc-pVDZ.dat | 2 +- static/data/abs/beryllium_NEVPT2_aug-cc-pVQZ.dat | 2 +- static/data/abs/beryllium_NEVPT2_aug-cc-pVTZ.dat | 2 +- static/data/abs/beryllium_exFCI_6-31+G(d).dat | 4 ++-- static/data/abs/beryllium_exFCI_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/beryllium_exFCI_aug-cc-pVQZ.dat | 2 +- static/data/abs/beryllium_exFCI_aug-cc-pVTZ.dat | 2 +- static/data/abs/butadiene_CASPT2_6-31+G(d).dat | 2 +- static/data/abs/butadiene_CASPT2_aug-cc-pVDZ.dat | 2 +- static/data/abs/butadiene_CASPT2_aug-cc-pVQZ.dat | 2 +- static/data/abs/butadiene_CASPT2_aug-cc-pVTZ.dat | 2 +- static/data/abs/butadiene_CC3_aug-cc-pVQZ.dat | 2 +- static/data/abs/butadiene_PC-NEVPT2_6-31+G(d).dat | 2 +- static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ.dat | 2 +- static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ.dat | 2 +- static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ.dat | 2 +- static/data/abs/butadiene_SC-NEVPT2_6-31+G(d).dat | 2 +- static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ.dat | 2 +- static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ.dat | 2 +- static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ.dat | 2 +- static/data/abs/butadiene_exFCI_6-31+G(d).dat | 4 ++-- static/data/abs/butadiene_exFCI_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/butadiene_exFCI_aug-cc-pVQZ.dat | 2 +- static/data/abs/butadiene_exFCI_aug-cc-pVTZ.dat | 2 +- static/data/abs/carbon_dimer_CASPT2_6-31+G(d).dat | 4 ++-- static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ.dat | 4 ++-- static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/carbon_dimer_CC3_6-31+G(d).dat | 4 ++-- static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ.dat | 4 ++-- static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d).dat | 4 ++-- static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d).dat | 4 ++-- static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/carbon_dimer_CCSDT_6-31+G(d).dat | 4 ++-- static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ.dat | 4 ++-- static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d).dat | 4 ++-- static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ.dat | 4 ++-- static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d).dat | 4 ++-- static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ.dat | 4 ++-- static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/carbon_dimer_exFCI_6-31+G(d).dat | 6 +++--- static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ.dat | 6 +++--- static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ.dat | 6 +++--- static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ.dat | 6 +++--- static/data/abs/carbon_trimer_CASPT2_6-31+G(d).dat | 4 ++-- static/data/abs/carbon_trimer_CASPT2_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/carbon_trimer_CASPT2_aug-cc-pVQZ.dat | 4 ++-- static/data/abs/carbon_trimer_CASPT2_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/carbon_trimer_CC3_6-31+G(d).dat | 4 ++-- static/data/abs/carbon_trimer_CC3_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/carbon_trimer_CC3_aug-cc-pVQZ.dat | 4 ++-- static/data/abs/carbon_trimer_CC3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/carbon_trimer_CCSDTQ_6-31+G(d).dat | 4 ++-- static/data/abs/carbon_trimer_CCSDTQ_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/carbon_trimer_CCSDT_6-31+G(d).dat | 4 ++-- static/data/abs/carbon_trimer_CCSDT_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/carbon_trimer_CCSDT_aug-cc-pVQZ.dat | 4 ++-- static/data/abs/carbon_trimer_CCSDT_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/carbon_trimer_PC-NEVPT2_6-31+G(d).dat | 4 ++-- static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVQZ.dat | 4 ++-- static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/carbon_trimer_SC-NEVPT2_6-31+G(d).dat | 4 ++-- static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVQZ.dat | 4 ++-- static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/carbon_trimer_exFCI_6-31+G(d).dat | 6 +++--- static/data/abs/carbon_trimer_exFCI_aug-cc-pVDZ.dat | 6 +++--- static/data/abs/carbon_trimer_exFCI_aug-cc-pVQZ.dat | 4 ++-- static/data/abs/carbon_trimer_exFCI_aug-cc-pVTZ.dat | 6 +++--- static/data/abs/ethylene_CASPT2_6-31+G(d).dat | 2 +- static/data/abs/ethylene_CASPT2_aug-cc-pVDZ.dat | 2 +- static/data/abs/ethylene_CASPT2_aug-cc-pVQZ.dat | 2 +- static/data/abs/ethylene_CASPT2_aug-cc-pVTZ.dat | 2 +- static/data/abs/ethylene_CC3_aug-cc-pVQZ.dat | 2 +- static/data/abs/ethylene_CCSDTQP_6-31+G(d).dat | 2 +- static/data/abs/ethylene_MS-CASPT2_6-31+G(d).dat | 2 +- static/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ.dat | 2 +- static/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ.dat | 2 +- static/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ.dat | 2 +- static/data/abs/ethylene_PC-NEVPT2_6-31+G(d).dat | 2 +- static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ.dat | 2 +- static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ.dat | 2 +- static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ.dat | 2 +- static/data/abs/ethylene_SC-NEVPT2_6-31+G(d).dat | 2 +- static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ.dat | 2 +- static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ.dat | 2 +- static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ.dat | 2 +- static/data/abs/ethylene_XMS-CASPT2_6-31+G(d).dat | 2 +- static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVDZ.dat | 2 +- static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ.dat | 2 +- static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVTZ.dat | 2 +- static/data/abs/ethylene_exFCI_6-31+G(d).dat | 4 ++-- static/data/abs/formaldehyde_CASPT2_6-31+G(d).dat | 2 +- static/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ.dat | 2 +- static/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ.dat | 2 +- static/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ.dat | 2 +- static/data/abs/formaldehyde_CC3_aug-cc-pVQZ.dat | 2 +- static/data/abs/formaldehyde_CCSDTQP_6-31+G(d).dat | 2 +- static/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ.dat | 2 +- static/data/abs/formaldehyde_MS-CASPT2_6-31+G(d).dat | 2 +- static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ.dat | 2 +- static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ.dat | 2 +- static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ.dat | 2 +- static/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d).dat | 2 +- static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ.dat | 2 +- static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ.dat | 2 +- static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ.dat | 2 +- static/data/abs/formaldehyde_SC-NEVPT2_6-31+G(d).dat | 2 +- static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVDZ.dat | 2 +- static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ.dat | 2 +- static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ.dat | 2 +- static/data/abs/formaldehyde_XMS-CASPT2_6-31+G(d).dat | 2 +- static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVDZ.dat | 2 +- static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ.dat | 2 +- static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ.dat | 2 +- static/data/abs/formaldehyde_exFCI_6-31+G(d).dat | 4 ++-- static/data/abs/glyoxal_CASPT2_6-31+G(d).dat | 2 +- static/data/abs/glyoxal_CASPT2_aug-cc-pVDZ.dat | 2 +- static/data/abs/glyoxal_CASPT2_aug-cc-pVQZ.dat | 2 +- static/data/abs/glyoxal_CASPT2_aug-cc-pVTZ.dat | 2 +- static/data/abs/glyoxal_CC3_aug-cc-pVQZ.dat | 2 +- static/data/abs/glyoxal_PC-NEVPT2_6-31+G(d).dat | 2 +- static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ.dat | 2 +- static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ.dat | 2 +- static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ.dat | 2 +- static/data/abs/glyoxal_SC-NEVPT2_6-31+G(d).dat | 2 +- static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ.dat | 2 +- static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ.dat | 2 +- static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ.dat | 2 +- static/data/abs/glyoxal_exFCI_6-31+G(d).dat | 2 +- static/data/abs/glyoxal_exFCI_aug-cc-pVDZ.dat | 2 +- static/data/abs/hexatriene_CASPT2_6-31+G(d).dat | 2 +- static/data/abs/hexatriene_CASPT2_aug-cc-pVDZ.dat | 2 +- static/data/abs/hexatriene_CASPT2_aug-cc-pVQZ.dat | 2 +- static/data/abs/hexatriene_CASPT2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hexatriene_CC3_6-31+G(d).dat | 2 +- static/data/abs/hexatriene_CC3_aug-cc-pVDZ.dat | 2 +- static/data/abs/hexatriene_CCSDT_6-31+G(d).dat | 2 +- static/data/abs/hexatriene_PC-NEVPT2_6-31+G(d).dat | 2 +- static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ.dat | 2 +- static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ.dat | 2 +- static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hexatriene_SC-NEVPT2_6-31+G(d).dat | 2 +- static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ.dat | 2 +- static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ.dat | 2 +- static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hexatriene_exFCI_6-31+G(d).dat | 2 +- static/data/abs/hexatriene_exFCI_aug-cc-pVDZ.dat | 2 +- static/data/abs/hexatriene_exFCI_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitrosomethane_CASPT2_6-31+G(d).dat | 2 +- static/data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ.dat | 2 +- static/data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ.dat | 2 +- static/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ.dat | 2 +- static/data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d).dat | 2 +- static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ.dat | 2 +- static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ.dat | 2 +- static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d).dat | 2 +- static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ.dat | 2 +- static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ.dat | 2 +- static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitrosomethane_exFCI_6-31+G(d).dat | 4 ++-- static/data/abs/nitrosomethane_exFCI_aug-cc-pVQZ.dat | 2 +- static/data/abs/nitroxyl_CASPT2_6-31+G(d).dat | 2 +- static/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ.dat | 2 +- static/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ.dat | 2 +- static/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitroxyl_CC3_6-31+G(d).dat | 4 ++-- static/data/abs/nitroxyl_CC3_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/nitroxyl_CC3_aug-cc-pVQZ.dat | 2 +- static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/nitroxyl_CCSDTQP_6-31+G(d).dat | 2 +- static/data/abs/nitroxyl_CCSDTQ_6-31+G(d).dat | 2 +- static/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ.dat | 2 +- static/data/abs/nitroxyl_CCSDT_6-31+G(d).dat | 2 +- static/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ.dat | 2 +- static/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ.dat | 2 +- static/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitroxyl_PC-NEVPT2_6-31+G(d).dat | 2 +- static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ.dat | 2 +- static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ.dat | 2 +- static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitroxyl_SC-NEVPT2_6-31+G(d).dat | 2 +- static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ.dat | 2 +- static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ.dat | 2 +- static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitroxyl_exFCI_6-31+G(d).dat | 2 +- static/data/abs/nitroxyl_exFCI_aug-cc-pVDZ.dat | 2 +- static/data/abs/nitroxyl_exFCI_aug-cc-pVQZ.dat | 2 +- static/data/abs/nitroxyl_exFCI_aug-cc-pVTZ.dat | 2 +- static/data/abs/pyrazine_CASPT2_6-31+G(d).dat | 4 ++-- static/data/abs/pyrazine_CASPT2_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/pyrazine_CASPT2_aug-cc-pVQZ.dat | 4 ++-- static/data/abs/pyrazine_CASPT2_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/pyrazine_PC-NEVPT2_6-31+G(d).dat | 4 ++-- static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ.dat | 4 ++-- static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/pyrazine_SC-NEVPT2_6-31+G(d).dat | 4 ++-- static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ.dat | 4 ++-- static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/tetrazine_CASPT2_6-31+G(d).dat | 6 +++--- static/data/abs/tetrazine_CASPT2_aug-cc-pVDZ.dat | 6 +++--- static/data/abs/tetrazine_CASPT2_aug-cc-pVQZ.dat | 6 +++--- static/data/abs/tetrazine_CASPT2_aug-cc-pVTZ.dat | 6 +++--- static/data/abs/tetrazine_CC3_aug-cc-pVQZ.dat | 6 +++--- static/data/abs/tetrazine_PC-NEVPT2_6-31+G(d).dat | 6 +++--- static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ.dat | 6 +++--- static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ.dat | 6 +++--- static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ.dat | 6 +++--- static/data/abs/tetrazine_SC-NEVPT2_6-31+G(d).dat | 6 +++--- static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ.dat | 6 +++--- static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ.dat | 6 +++--- static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ.dat | 6 +++--- 288 files changed, 411 insertions(+), 411 deletions(-) diff --git a/static/data/abs/acrolein_CASPT2_6-31+G(d).dat b/static/data/abs/acrolein_CASPT2_6-31+G(d).dat index cbc77f0e..acecf83d 100644 --- a/static/data/abs/acrolein_CASPT2_6-31+G(d).dat +++ b/static/data/abs/acrolein_CASPT2_6-31+G(d).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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.93 _ _ false + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.93 _ _ false diff --git a/static/data/abs/acrolein_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/acrolein_CASPT2_aug-cc-pVDZ.dat index d988893a..f58ad3f3 100644 --- a/static/data/abs/acrolein_CASPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/acrolein_CASPT2_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_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.93 _ _ false + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.93 _ _ false diff --git a/static/data/abs/acrolein_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/acrolein_CASPT2_aug-cc-pVQZ.dat index 50a0dd38..9d7419a6 100644 --- a/static/data/abs/acrolein_CASPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/acrolein_CASPT2_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_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.84 _ _ false + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.84 _ _ false diff --git a/static/data/abs/acrolein_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CASPT2_aug-cc-pVTZ.dat index ba0cff9a..98e995f6 100644 --- a/static/data/abs/acrolein_CASPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_CASPT2_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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.85 _ _ false + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.85 _ _ false diff --git a/static/data/abs/acrolein_MS-CASPT2_6-31+G(d).dat b/static/data/abs/acrolein_MS-CASPT2_6-31+G(d).dat index 6fef6bb0..5f586343 100644 --- a/static/data/abs/acrolein_MS-CASPT2_6-31+G(d).dat +++ b/static/data/abs/acrolein_MS-CASPT2_6-31+G(d).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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.36 _ _ false + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.36 _ _ false diff --git a/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ.dat b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ.dat index e06bba5b..4732812b 100644 --- a/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/acrolein_MS-CASPT2_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_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.30 _ _ false + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.30 _ _ false diff --git a/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ.dat b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ.dat index 33d2307c..6b62832d 100644 --- a/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/acrolein_MS-CASPT2_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_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.30 _ _ false + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.30 _ _ false diff --git a/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ.dat b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ.dat index 9375fdd2..e693aece 100644 --- a/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_MS-CASPT2_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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.28 _ _ false + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.28 _ _ false diff --git a/static/data/abs/acrolein_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/acrolein_PC-NEVPT2_6-31+G(d).dat index 9c3e0c51..58d63803 100644 --- a/static/data/abs/acrolein_PC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/acrolein_PC-NEVPT2_6-31+G(d).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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.91 _ _ false + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.91 _ _ false diff --git a/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ.dat index 08f59664..de883c51 100644 --- a/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/acrolein_PC-NEVPT2_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_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.93 _ _ false + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.93 _ _ false diff --git a/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ.dat index 15e18795..faf37f91 100644 --- a/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/acrolein_PC-NEVPT2_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_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.84 _ _ false + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.84 _ _ false diff --git a/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ.dat index 120013f3..e1e9855f 100644 --- a/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_PC-NEVPT2_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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.85 _ _ false + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.85 _ _ false diff --git a/static/data/abs/acrolein_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/acrolein_SC-NEVPT2_6-31+G(d).dat index 4475e344..fedc0d83 100644 --- a/static/data/abs/acrolein_SC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/acrolein_SC-NEVPT2_6-31+G(d).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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.08 _ _ false + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.08 _ _ false diff --git a/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ.dat index 74d6e24a..9ff4095f 100644 --- a/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/acrolein_SC-NEVPT2_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_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.09 _ _ false + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.09 _ _ false diff --git a/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ.dat index 99343874..f0edd6b8 100644 --- a/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/acrolein_SC-NEVPT2_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_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.00 _ _ false + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.00 _ _ false diff --git a/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ.dat index f386008f..bb1620bf 100644 --- a/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_SC-NEVPT2_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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.01 _ _ false + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.01 _ _ false diff --git a/static/data/abs/acrolein_XMS-CASPT2_6-31+G(d).dat b/static/data/abs/acrolein_XMS-CASPT2_6-31+G(d).dat index 692ffb20..acf55103 100644 --- a/static/data/abs/acrolein_XMS-CASPT2_6-31+G(d).dat +++ b/static/data/abs/acrolein_XMS-CASPT2_6-31+G(d).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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.18 _ _ false + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.18 _ _ false diff --git a/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ.dat b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ.dat index e7c60769..8af04a32 100644 --- a/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/acrolein_XMS-CASPT2_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_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.12 _ _ false + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.12 _ _ false diff --git a/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ.dat b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ.dat index f21daaff..f013bf2d 100644 --- a/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/acrolein_XMS-CASPT2_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_abs %T1 f is unsafe - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.07 _ _ false + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.07 _ _ false diff --git a/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ.dat b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ.dat index 7a4a688b..92f09ed4 100644 --- a/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/acrolein_XMS-CASPT2_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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.07 _ _ false + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.07 _ _ false diff --git a/static/data/abs/acrolein_exFCI_6-31+G(d).dat b/static/data/abs/acrolein_exFCI_6-31+G(d).dat index fad71d75..3bdcf6f8 100644 --- a/static/data/abs/acrolein_exFCI_6-31+G(d).dat +++ b/static/data/abs/acrolein_exFCI_6-31+G(d).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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.00 _ _ false - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.40 _ _ false + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.00 _ _ false + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.40 _ _ false diff --git a/static/data/abs/benzene_CASPT2_6-31+G(d).dat b/static/data/abs/benzene_CASPT2_6-31+G(d).dat index 3c29cff1..81832a2a 100644 --- a/static/data/abs/benzene_CASPT2_6-31+G(d).dat +++ b/static/data/abs/benzene_CASPT2_6-31+G(d).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_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.43 _ _ false - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.54 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.43 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.54 _ _ false diff --git a/static/data/abs/benzene_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/benzene_CASPT2_aug-cc-pVDZ.dat index d07f023d..5253136f 100644 --- a/static/data/abs/benzene_CASPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/benzene_CASPT2_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_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.40 _ _ false - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.38 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.40 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.38 _ _ false diff --git a/static/data/abs/benzene_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/benzene_CASPT2_aug-cc-pVQZ.dat index dc9ebed0..9f5e8d79 100644 --- a/static/data/abs/benzene_CASPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/benzene_CASPT2_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_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.34 _ _ false - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.27 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.34 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.27 _ _ false diff --git a/static/data/abs/benzene_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/benzene_CASPT2_aug-cc-pVTZ.dat index edf57f17..f39b74d8 100644 --- a/static/data/abs/benzene_CASPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_CASPT2_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_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.34 _ _ false - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.28 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.34 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.28 _ _ false diff --git a/static/data/abs/benzene_MS-CASPT2_6-31+G(d).dat b/static/data/abs/benzene_MS-CASPT2_6-31+G(d).dat index 0b9d026b..84663696 100644 --- a/static/data/abs/benzene_MS-CASPT2_6-31+G(d).dat +++ b/static/data/abs/benzene_MS-CASPT2_6-31+G(d).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_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 11.08 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 11.08 _ _ false diff --git a/static/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ.dat b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ.dat index b73023d1..2e368237 100644 --- a/static/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/benzene_MS-CASPT2_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_abs %T1 f is unsafe - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 11.00 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 11.00 _ _ false diff --git a/static/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ.dat b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ.dat index 07f47f1c..e2226f55 100644 --- a/static/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/benzene_MS-CASPT2_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_abs %T1 f is unsafe - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.97 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.97 _ _ false diff --git a/static/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ.dat b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ.dat index fafe369e..576bc9bc 100644 --- a/static/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_MS-CASPT2_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_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.96 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.96 _ _ false diff --git a/static/data/abs/benzene_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/benzene_PC-NEVPT2_6-31+G(d).dat index a657a40f..08a51c8f 100644 --- a/static/data/abs/benzene_PC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/benzene_PC-NEVPT2_6-31+G(d).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_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.58 _ _ false - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.35 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.58 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.35 _ _ false diff --git a/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ.dat index 1929d60e..59f510f6 100644 --- a/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/benzene_PC-NEVPT2_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_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.56 _ _ false - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.18 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.56 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.18 _ _ false diff --git a/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ.dat index 586c9b6e..625b850d 100644 --- a/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/benzene_PC-NEVPT2_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_abs %T1 f is unsafe - 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.52 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.52 _ _ false diff --git a/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ.dat index 067c820c..a0779318 100644 --- a/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_PC-NEVPT2_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_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.51 _ _ false - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.00 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.51 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.00 _ _ false diff --git a/static/data/abs/benzene_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/benzene_SC-NEVPT2_6-31+G(d).dat index 72207318..7a529dc3 100644 --- a/static/data/abs/benzene_SC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/benzene_SC-NEVPT2_6-31+G(d).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_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.62 _ _ false - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.63 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.62 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.63 _ _ false diff --git a/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ.dat index 2bfa01b7..2e21b455 100644 --- a/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/benzene_SC-NEVPT2_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_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.61 _ _ false - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.48 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.61 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.48 _ _ false diff --git a/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ.dat index 4c22f54c..110c15a9 100644 --- a/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/benzene_SC-NEVPT2_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_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.56 _ _ false - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.36 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.56 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.36 _ _ false diff --git a/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ.dat index 6d6a4b0e..4e279869 100644 --- a/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_SC-NEVPT2_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_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.56 _ _ false - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.38 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.56 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.38 _ _ false diff --git a/static/data/abs/benzene_XMS-CASPT2_6-31+G(d).dat b/static/data/abs/benzene_XMS-CASPT2_6-31+G(d).dat index e531c921..5596b98f 100644 --- a/static/data/abs/benzene_XMS-CASPT2_6-31+G(d).dat +++ b/static/data/abs/benzene_XMS-CASPT2_6-31+G(d).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_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.77 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.77 _ _ false diff --git a/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ.dat b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ.dat index 84661586..3f6bcc04 100644 --- a/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/benzene_XMS-CASPT2_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_abs %T1 f is unsafe - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.64 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.64 _ _ false diff --git a/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ.dat b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ.dat index b83d1dff..185de367 100644 --- a/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/benzene_XMS-CASPT2_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_abs %T1 f is unsafe - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.54 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.54 _ _ false diff --git a/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ.dat b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ.dat index 74097e93..1364659d 100644 --- a/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_XMS-CASPT2_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_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.55 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.55 _ _ false diff --git a/static/data/abs/benzene_exFCI_6-31+G(d).dat b/static/data/abs/benzene_exFCI_6-31+G(d).dat index 95b6288e..db8eb0d3 100644 --- a/static/data/abs/benzene_exFCI_6-31+G(d).dat +++ b/static/data/abs/benzene_exFCI_6-31+G(d).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_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.40 _ _ false - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.04 _ _ false + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.40 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.04 _ _ false diff --git a/static/data/abs/benzene_exFCI_aug-cc-pVDZ.dat b/static/data/abs/benzene_exFCI_aug-cc-pVDZ.dat index 600560b2..82fe3fe4 100644 --- a/static/data/abs/benzene_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/benzene_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_abs %T1 f is unsafe - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.22 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.22 _ _ false diff --git a/static/data/abs/benzene_exFCI_aug-cc-pVQZ.dat b/static/data/abs/benzene_exFCI_aug-cc-pVQZ.dat index 6b062cec..56913de4 100644 --- a/static/data/abs/benzene_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/benzene_exFCI_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_abs %T1 f is unsafe - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.11 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.11 _ _ false diff --git a/static/data/abs/benzene_exFCI_aug-cc-pVTZ.dat b/static/data/abs/benzene_exFCI_aug-cc-pVTZ.dat index 7b0398b4..7481fead 100644 --- a/static/data/abs/benzene_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/benzene_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_abs %T1 f is unsafe - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.15 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.15 _ _ false diff --git a/static/data/abs/beryllium_CASPT2_6-31+G(d).dat b/static/data/abs/beryllium_CASPT2_6-31+G(d).dat index 4c51fa76..5561067a 100644 --- a/static/data/abs/beryllium_CASPT2_6-31+G(d).dat +++ b/static/data/abs/beryllium_CASPT2_6-31+G(d).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 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.02 _ _ false + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.02 _ _ false diff --git a/static/data/abs/beryllium_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/beryllium_CASPT2_aug-cc-pVDZ.dat index ea3a2afa..a233771f 100644 --- a/static/data/abs/beryllium_CASPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/beryllium_CASPT2_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_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.21 _ _ false + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.21 _ _ false diff --git a/static/data/abs/beryllium_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/beryllium_CASPT2_aug-cc-pVQZ.dat index d9e0f47b..7cc1e962 100644 --- a/static/data/abs/beryllium_CASPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/beryllium_CASPT2_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_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.10 _ _ false + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.10 _ _ false diff --git a/static/data/abs/beryllium_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/beryllium_CASPT2_aug-cc-pVTZ.dat index 51eb198a..133f61b8 100644 --- a/static/data/abs/beryllium_CASPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/beryllium_CASPT2_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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.12 _ _ false + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.12 _ _ false diff --git a/static/data/abs/beryllium_CC3_6-31+G(d).dat b/static/data/abs/beryllium_CC3_6-31+G(d).dat index 2203a2c0..45305e2c 100644 --- a/static/data/abs/beryllium_CC3_6-31+G(d).dat +++ b/static/data/abs/beryllium_CC3_6-31+G(d).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 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.04 2 _ false + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.04 2 _ false diff --git a/static/data/abs/beryllium_CC3_aug-cc-pVDZ.dat b/static/data/abs/beryllium_CC3_aug-cc-pVDZ.dat index bcc84137..be3fd85c 100644 --- a/static/data/abs/beryllium_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/beryllium_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_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.23 29 _ false + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.23 29 _ false diff --git a/static/data/abs/beryllium_CC3_aug-cc-pVQZ.dat b/static/data/abs/beryllium_CC3_aug-cc-pVQZ.dat index fe26d381..f3be38f5 100644 --- a/static/data/abs/beryllium_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/beryllium_CC3_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_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.12 34 _ false + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.12 34 _ false diff --git a/static/data/abs/beryllium_CC3_aug-cc-pVTZ.dat b/static/data/abs/beryllium_CC3_aug-cc-pVTZ.dat index 6cfd5443..2d005d9b 100644 --- a/static/data/abs/beryllium_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/beryllium_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_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.17 32 _ false + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.17 32 _ false diff --git a/static/data/abs/beryllium_CCSDTQ_6-31+G(d).dat b/static/data/abs/beryllium_CCSDTQ_6-31+G(d).dat index 0f0adb20..2eedfb5c 100644 --- a/static/data/abs/beryllium_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/beryllium_CCSDTQ_6-31+G(d).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 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.04 _ _ false + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.04 _ _ false diff --git a/static/data/abs/beryllium_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/beryllium_CCSDTQ_aug-cc-pVDZ.dat index a5419c2a..15a6246b 100644 --- a/static/data/abs/beryllium_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/beryllium_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_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.23 _ _ false + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.23 _ _ false diff --git a/static/data/abs/beryllium_CCSDTQ_aug-cc-pVQZ.dat b/static/data/abs/beryllium_CCSDTQ_aug-cc-pVQZ.dat index 0f23f047..597a9d5b 100644 --- a/static/data/abs/beryllium_CCSDTQ_aug-cc-pVQZ.dat +++ b/static/data/abs/beryllium_CCSDTQ_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_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.11 _ _ false + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.11 _ _ false diff --git a/static/data/abs/beryllium_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/beryllium_CCSDTQ_aug-cc-pVTZ.dat index 09158dad..5fd38350 100644 --- a/static/data/abs/beryllium_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/beryllium_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_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.15 _ _ false + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.15 _ _ false diff --git a/static/data/abs/beryllium_CCSDT_6-31+G(d).dat b/static/data/abs/beryllium_CCSDT_6-31+G(d).dat index 333a8c53..18e2fa59 100644 --- a/static/data/abs/beryllium_CCSDT_6-31+G(d).dat +++ b/static/data/abs/beryllium_CCSDT_6-31+G(d).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 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.04 _ _ false + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.04 _ _ false diff --git a/static/data/abs/beryllium_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/beryllium_CCSDT_aug-cc-pVDZ.dat index 01dcda5a..438cb2a3 100644 --- a/static/data/abs/beryllium_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/beryllium_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_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.22 _ _ false + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.22 _ _ false diff --git a/static/data/abs/beryllium_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/beryllium_CCSDT_aug-cc-pVQZ.dat index 1c382f73..7ae5089c 100644 --- a/static/data/abs/beryllium_CCSDT_aug-cc-pVQZ.dat +++ b/static/data/abs/beryllium_CCSDT_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_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.11 _ _ false + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.11 _ _ false diff --git a/static/data/abs/beryllium_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/beryllium_CCSDT_aug-cc-pVTZ.dat index 939288f2..8a85c9d5 100644 --- a/static/data/abs/beryllium_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/beryllium_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_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.15 _ _ false + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.15 _ _ false diff --git a/static/data/abs/beryllium_NEVPT2_6-31+G(d).dat b/static/data/abs/beryllium_NEVPT2_6-31+G(d).dat index caa95507..8e105477 100644 --- a/static/data/abs/beryllium_NEVPT2_6-31+G(d).dat +++ b/static/data/abs/beryllium_NEVPT2_6-31+G(d).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 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.01 _ _ false + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.01 _ _ false diff --git a/static/data/abs/beryllium_NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/beryllium_NEVPT2_aug-cc-pVDZ.dat index e34e20ed..89f3a894 100644 --- a/static/data/abs/beryllium_NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/beryllium_NEVPT2_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_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.20 _ _ false + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.20 _ _ false diff --git a/static/data/abs/beryllium_NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/beryllium_NEVPT2_aug-cc-pVQZ.dat index ca7ad22e..6e938f4a 100644 --- a/static/data/abs/beryllium_NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/beryllium_NEVPT2_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_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.10 _ _ false + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.10 _ _ false diff --git a/static/data/abs/beryllium_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/beryllium_NEVPT2_aug-cc-pVTZ.dat index c9e25ad6..d4e9ff94 100644 --- a/static/data/abs/beryllium_NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/beryllium_NEVPT2_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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.11 _ _ false + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.11 _ _ false diff --git a/static/data/abs/beryllium_exFCI_6-31+G(d).dat b/static/data/abs/beryllium_exFCI_6-31+G(d).dat index 9c43f877..9c58040e 100644 --- a/static/data/abs/beryllium_exFCI_6-31+G(d).dat +++ b/static/data/abs/beryllium_exFCI_6-31+G(d).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 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.04 _ _ false - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 6.55 _ _ false + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.04 _ _ false + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 6.55 _ _ false diff --git a/static/data/abs/beryllium_exFCI_aug-cc-pVDZ.dat b/static/data/abs/beryllium_exFCI_aug-cc-pVDZ.dat index 7b23b4d1..7e93ff15 100644 --- a/static/data/abs/beryllium_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/beryllium_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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.22 _ _ false - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 6.51 _ _ false + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.22 _ _ false + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 6.51 _ _ false diff --git a/static/data/abs/beryllium_exFCI_aug-cc-pVQZ.dat b/static/data/abs/beryllium_exFCI_aug-cc-pVQZ.dat index d07ef069..ee25221a 100644 --- a/static/data/abs/beryllium_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/beryllium_exFCI_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_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.11 _ _ false + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.11 _ _ false diff --git a/static/data/abs/beryllium_exFCI_aug-cc-pVTZ.dat b/static/data/abs/beryllium_exFCI_aug-cc-pVTZ.dat index a8adb74d..9f3171f6 100644 --- a/static/data/abs/beryllium_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/beryllium_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_abs %T1 f is unsafe - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.15 _ _ false + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.15 _ _ false diff --git a/static/data/abs/butadiene_CASPT2_6-31+G(d).dat b/static/data/abs/butadiene_CASPT2_6-31+G(d).dat index 26a2dbb7..1409c2cf 100644 --- a/static/data/abs/butadiene_CASPT2_6-31+G(d).dat +++ b/static/data/abs/butadiene_CASPT2_6-31+G(d).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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.80 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.80 _ _ false diff --git a/static/data/abs/butadiene_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/butadiene_CASPT2_aug-cc-pVDZ.dat index f7c2820e..104a68ef 100644 --- a/static/data/abs/butadiene_CASPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/butadiene_CASPT2_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_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.78 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.78 _ _ false diff --git a/static/data/abs/butadiene_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/butadiene_CASPT2_aug-cc-pVQZ.dat index c2fec193..f8b727ee 100644 --- a/static/data/abs/butadiene_CASPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/butadiene_CASPT2_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_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.75 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.75 _ _ false diff --git a/static/data/abs/butadiene_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CASPT2_aug-cc-pVTZ.dat index 12f70e1d..64d89a00 100644 --- a/static/data/abs/butadiene_CASPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_CASPT2_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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.74 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.74 _ _ false diff --git a/static/data/abs/butadiene_CC3_aug-cc-pVQZ.dat b/static/data/abs/butadiene_CC3_aug-cc-pVQZ.dat index a44763be..960a5f51 100644 --- a/static/data/abs/butadiene_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/butadiene_CC3_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_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.67 75 _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.67 75 _ false diff --git a/static/data/abs/butadiene_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/butadiene_PC-NEVPT2_6-31+G(d).dat index 3b051c9b..fa27a422 100644 --- a/static/data/abs/butadiene_PC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/butadiene_PC-NEVPT2_6-31+G(d).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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.75 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.75 _ _ false diff --git a/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ.dat index 0f624619..ae384729 100644 --- a/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/butadiene_PC-NEVPT2_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_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.74 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.74 _ _ false diff --git a/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ.dat index 00dddd0c..da9a2881 100644 --- a/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/butadiene_PC-NEVPT2_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_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.70 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.70 _ _ false diff --git a/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ.dat index 83bf4e0e..e458f94b 100644 --- a/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_PC-NEVPT2_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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.70 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.70 _ _ false diff --git a/static/data/abs/butadiene_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/butadiene_SC-NEVPT2_6-31+G(d).dat index 4765af61..78b6b600 100644 --- a/static/data/abs/butadiene_SC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/butadiene_SC-NEVPT2_6-31+G(d).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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.83 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.83 _ _ false diff --git a/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ.dat index 282d1c8e..229ddf8a 100644 --- a/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/butadiene_SC-NEVPT2_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_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.82 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.82 _ _ false diff --git a/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ.dat index 6680ee6e..95c05307 100644 --- a/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/butadiene_SC-NEVPT2_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_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.78 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.78 _ _ false diff --git a/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ.dat index 19d56530..c6eafd53 100644 --- a/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_SC-NEVPT2_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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.78 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.78 _ _ false diff --git a/static/data/abs/butadiene_exFCI_6-31+G(d).dat b/static/data/abs/butadiene_exFCI_6-31+G(d).dat index c2dc0af9..ce044968 100644 --- a/static/data/abs/butadiene_exFCI_6-31+G(d).dat +++ b/static/data/abs/butadiene_exFCI_6-31+G(d).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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.55 _ _ false - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 2.29 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.55 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 2.29 _ _ false diff --git a/static/data/abs/butadiene_exFCI_aug-cc-pVDZ.dat b/static/data/abs/butadiene_exFCI_aug-cc-pVDZ.dat index c1416059..4a213e77 100644 --- a/static/data/abs/butadiene_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/butadiene_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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.51 _ _ false - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 2.21 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.51 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 2.21 _ _ false diff --git a/static/data/abs/butadiene_exFCI_aug-cc-pVQZ.dat b/static/data/abs/butadiene_exFCI_aug-cc-pVQZ.dat index 1a3cafae..88162073 100644 --- a/static/data/abs/butadiene_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/butadiene_exFCI_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_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 2.06 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 2.06 _ _ false diff --git a/static/data/abs/butadiene_exFCI_aug-cc-pVTZ.dat b/static/data/abs/butadiene_exFCI_aug-cc-pVTZ.dat index fb6dd044..8e91b12c 100644 --- a/static/data/abs/butadiene_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/butadiene_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_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 2.09 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 2.09 _ _ false diff --git a/static/data/abs/carbon_dimer_CASPT2_6-31+G(d).dat b/static/data/abs/carbon_dimer_CASPT2_6-31+G(d).dat index 6396bd8f..38ef7d27 100644 --- a/static/data/abs/carbon_dimer_CASPT2_6-31+G(d).dat +++ b/static/data/abs/carbon_dimer_CASPT2_6-31+G(d).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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.40 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.62 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.40 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.62 _ _ false diff --git a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ.dat index 167fda50..6a7e4dc7 100644 --- a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_dimer_CASPT2_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.36 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.65 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.36 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.65 _ _ false diff --git a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ.dat index 3dcfdedc..5b6f3a12 100644 --- a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_dimer_CASPT2_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.21 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.50 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.21 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.50 _ _ false diff --git a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ.dat index 1ce68684..8a12519a 100644 --- a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_dimer_CASPT2_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.24 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.53 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.24 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.53 _ _ false diff --git a/static/data/abs/carbon_dimer_CC3_6-31+G(d).dat b/static/data/abs/carbon_dimer_CC3_6-31+G(d).dat index 4a609618..8ae98937 100644 --- a/static/data/abs/carbon_dimer_CC3_6-31+G(d).dat +++ b/static/data/abs/carbon_dimer_CC3_6-31+G(d).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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.10 0 _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 3.23 0 _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.10 0 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 3.23 0 _ false diff --git a/static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ.dat index b55fdb5a..f339105a 100644 --- a/static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_dimer_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.11 0 _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 3.28 0 _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.11 0 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 3.28 0 _ false diff --git a/static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ.dat b/static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ.dat index ea235976..c07ed88f 100644 --- a/static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_dimer_CC3_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.03 0 _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 3.24 0 _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.03 0 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 3.24 0 _ false diff --git a/static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ.dat index 3f5b467d..18b0d7c4 100644 --- a/static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_dimer_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.05 0 _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 3.26 0 _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.05 0 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 3.26 0 _ false diff --git a/static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d).dat b/static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d).dat index 77619d14..4fd27b1e 100644 --- a/static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d).dat +++ b/static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d).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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.29 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.51 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.29 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.51 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ.dat index fa7b364b..8ec5e30d 100644 --- a/static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_dimer_CCSDTQP_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.21 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.50 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.21 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.50 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d).dat b/static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d).dat index 32a1b470..e68038a6 100644 --- a/static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d).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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.32 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.52 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.32 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.52 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ.dat index 429c3a69..c9311e96 100644 --- a/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_dimer_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.24 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.52 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.24 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.52 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ.dat index 4e20c03f..a8534d52 100644 --- a/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_dimer_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.13 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.45 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.13 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.45 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDT_6-31+G(d).dat b/static/data/abs/carbon_dimer_CCSDT_6-31+G(d).dat index b64435ec..b7ac5cca 100644 --- a/static/data/abs/carbon_dimer_CCSDT_6-31+G(d).dat +++ b/static/data/abs/carbon_dimer_CCSDT_6-31+G(d).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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.69 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.86 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.69 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.86 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ.dat index 6600e291..f2b43246 100644 --- a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_dimer_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.63 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.87 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.63 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.87 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ.dat index 12bc8674..7bc9fd3c 100644 --- a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_dimer_CCSDT_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.57 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.87 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.57 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.87 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ.dat index 69f4feac..fbf043c0 100644 --- a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_dimer_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.57 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.86 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.57 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.86 _ _ false diff --git a/static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d).dat index c345a5b1..b06a1a25 100644 --- a/static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d).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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.33 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.54 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.33 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.54 _ _ false diff --git a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ.dat index 48516114..92b61291 100644 --- a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_dimer_PC-NEVPT2_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.26 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.54 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.26 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.54 _ _ false diff --git a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ.dat index 47237a46..bec32044 100644 --- a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_dimer_PC-NEVPT2_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.08 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.39 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.08 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.39 _ _ false diff --git a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ.dat index 4cd4f2ff..a295a59f 100644 --- a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_dimer_PC-NEVPT2_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.12 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.42 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.12 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.42 _ _ false diff --git a/static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d).dat index ffdaa344..13da92be 100644 --- a/static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d).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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.35 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.58 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.35 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.58 _ _ false diff --git a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ.dat index 627d7385..b74cba66 100644 --- a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_dimer_SC-NEVPT2_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.28 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.60 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.28 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.60 _ _ false diff --git a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ.dat index c2d77fef..16e13a3d 100644 --- a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_dimer_SC-NEVPT2_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.11 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.44 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.11 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.44 _ _ false diff --git a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ.dat index add9a0a1..17503110 100644 --- a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_dimer_SC-NEVPT2_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.14 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.48 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.14 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.48 _ _ false diff --git a/static/data/abs/carbon_dimer_exFCI_6-31+G(d).dat b/static/data/abs/carbon_dimer_exFCI_6-31+G(d).dat index feac42f8..4509a961 100644 --- a/static/data/abs/carbon_dimer_exFCI_6-31+G(d).dat +++ b/static/data/abs/carbon_dimer_exFCI_6-31+G(d).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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.29 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.51 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.27 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.29 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.51 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.27 _ _ false diff --git a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ.dat index 8a561d9c..c77a5477 100644 --- a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ.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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.21 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.50 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.21 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.21 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.50 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.21 _ _ false diff --git a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ.dat b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ.dat index 2ad8c25f..c9a0c78c 100644 --- a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ.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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.06 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.40 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.23 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.06 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.40 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.23 _ _ false diff --git a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ.dat index b9346141..04ab4bd8 100644 --- a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_dimer_exFCI_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.09 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.42 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.22 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.09 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.42 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.22 _ _ false diff --git a/static/data/abs/carbon_trimer_CASPT2_6-31+G(d).dat b/static/data/abs/carbon_trimer_CASPT2_6-31+G(d).dat index 758f71fa..5aba92da 100644 --- a/static/data/abs/carbon_trimer_CASPT2_6-31+G(d).dat +++ b/static/data/abs/carbon_trimer_CASPT2_6-31+G(d).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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.13 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.86 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.13 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.86 _ _ false diff --git a/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVDZ.dat index 4e4d2b35..84d2af16 100644 --- a/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_trimer_CASPT2_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.06 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.81 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.06 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.81 _ _ false diff --git a/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVQZ.dat index 33e54fb5..e6d60cdd 100644 --- a/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_trimer_CASPT2_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.08 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.82 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.08 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.82 _ _ false diff --git a/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVTZ.dat index 432e1e1b..ffdff3ec 100644 --- a/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_trimer_CASPT2_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.08 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.82 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.08 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.82 _ _ false diff --git a/static/data/abs/carbon_trimer_CC3_6-31+G(d).dat b/static/data/abs/carbon_trimer_CC3_6-31+G(d).dat index a2a62c51..482eb504 100644 --- a/static/data/abs/carbon_trimer_CC3_6-31+G(d).dat +++ b/static/data/abs/carbon_trimer_CC3_6-31+G(d).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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 6.65 0 _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 7.20 1 _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 6.65 0 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 7.20 1 _ false diff --git a/static/data/abs/carbon_trimer_CC3_aug-cc-pVDZ.dat b/static/data/abs/carbon_trimer_CC3_aug-cc-pVDZ.dat index 2c8c1b5a..2f9e4534 100644 --- a/static/data/abs/carbon_trimer_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_trimer_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 6.65 0 _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 7.20 1 _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 6.65 0 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 7.20 1 _ false diff --git a/static/data/abs/carbon_trimer_CC3_aug-cc-pVQZ.dat b/static/data/abs/carbon_trimer_CC3_aug-cc-pVQZ.dat index 7fbf5ec1..49fe3a1b 100644 --- a/static/data/abs/carbon_trimer_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_trimer_CC3_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 6.66 1 _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 7.22 1 _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 6.66 1 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 7.22 1 _ false diff --git a/static/data/abs/carbon_trimer_CC3_aug-cc-pVTZ.dat b/static/data/abs/carbon_trimer_CC3_aug-cc-pVTZ.dat index 15f35005..e408c624 100644 --- a/static/data/abs/carbon_trimer_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_trimer_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 6.68 1 _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 7.24 1 _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 6.68 1 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 7.24 1 _ false diff --git a/static/data/abs/carbon_trimer_CCSDTQ_6-31+G(d).dat b/static/data/abs/carbon_trimer_CCSDTQ_6-31+G(d).dat index aa5602a6..fbfd1332 100644 --- a/static/data/abs/carbon_trimer_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/carbon_trimer_CCSDTQ_6-31+G(d).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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.35 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.02 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.35 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.02 _ _ false diff --git a/static/data/abs/carbon_trimer_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/carbon_trimer_CCSDTQ_aug-cc-pVDZ.dat index 07543280..2d109a56 100644 --- a/static/data/abs/carbon_trimer_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_trimer_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.31 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.00 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.31 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.00 _ _ false diff --git a/static/data/abs/carbon_trimer_CCSDT_6-31+G(d).dat b/static/data/abs/carbon_trimer_CCSDT_6-31+G(d).dat index 24b25b2e..f3c67aa8 100644 --- a/static/data/abs/carbon_trimer_CCSDT_6-31+G(d).dat +++ b/static/data/abs/carbon_trimer_CCSDT_6-31+G(d).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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.85 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.52 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.85 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.52 _ _ false diff --git a/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVDZ.dat index 4bcddb39..8130e7ab 100644 --- a/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_trimer_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.82 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.49 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.82 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.49 _ _ false diff --git a/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVQZ.dat index f4f84214..9b9f62a2 100644 --- a/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_trimer_CCSDT_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.92 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.58 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.92 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.58 _ _ false diff --git a/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVTZ.dat index b0e988cd..ff537027 100644 --- a/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_trimer_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.90 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.57 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.90 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.57 _ _ false diff --git a/static/data/abs/carbon_trimer_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/carbon_trimer_PC-NEVPT2_6-31+G(d).dat index 15e050d1..ca64a715 100644 --- a/static/data/abs/carbon_trimer_PC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/carbon_trimer_PC-NEVPT2_6-31+G(d).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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.26 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.97 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.26 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.97 _ _ false diff --git a/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVDZ.dat index f0a8b0a8..90a2676c 100644 --- a/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_trimer_PC-NEVPT2_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.24 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.97 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.24 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.97 _ _ false diff --git a/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVQZ.dat index 1f4ffe8e..9601068b 100644 --- a/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_trimer_PC-NEVPT2_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.26 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.99 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.26 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.99 _ _ false diff --git a/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVTZ.dat index 557b426b..b83b66f3 100644 --- a/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_trimer_PC-NEVPT2_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.25 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.99 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.25 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.99 _ _ false diff --git a/static/data/abs/carbon_trimer_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/carbon_trimer_SC-NEVPT2_6-31+G(d).dat index f613db54..84c03d4c 100644 --- a/static/data/abs/carbon_trimer_SC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/carbon_trimer_SC-NEVPT2_6-31+G(d).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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.21 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.98 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.21 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.98 _ _ false diff --git a/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVDZ.dat index afbe84ce..d54e0f84 100644 --- a/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_trimer_SC-NEVPT2_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.19 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.97 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.19 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.97 _ _ false diff --git a/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVQZ.dat index fd7165da..845b8d70 100644 --- a/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_trimer_SC-NEVPT2_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.22 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.00 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.22 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.00 _ _ false diff --git a/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVTZ.dat index 8bc4d2f3..1698d0e5 100644 --- a/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_trimer_SC-NEVPT2_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.21 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.99 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.21 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.99 _ _ false diff --git a/static/data/abs/carbon_trimer_exFCI_6-31+G(d).dat b/static/data/abs/carbon_trimer_exFCI_6-31+G(d).dat index a8407995..bf1687ee 100644 --- a/static/data/abs/carbon_trimer_exFCI_6-31+G(d).dat +++ b/static/data/abs/carbon_trimer_exFCI_6-31+G(d).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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.27 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.93 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 13.38 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.27 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.93 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 13.38 _ _ false diff --git a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVDZ.dat b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVDZ.dat index 9a60cc79..c7f4a77b 100644 --- a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVDZ.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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.21 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.88 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 13.07 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.21 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.88 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 13.07 _ _ false diff --git a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVQZ.dat b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVQZ.dat index 4f4760c2..b500a4e0 100644 --- a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/carbon_trimer_exFCI_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.23 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.86 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.23 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.86 _ _ false diff --git a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVTZ.dat b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVTZ.dat index fe029c23..ea0b4da9 100644 --- a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/carbon_trimer_exFCI_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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.22 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.91 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 12.92 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.22 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.91 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 12.92 _ _ false diff --git a/static/data/abs/ethylene_CASPT2_6-31+G(d).dat b/static/data/abs/ethylene_CASPT2_6-31+G(d).dat index e7884a91..218ccde4 100644 --- a/static/data/abs/ethylene_CASPT2_6-31+G(d).dat +++ b/static/data/abs/ethylene_CASPT2_6-31+G(d).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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.49 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.49 _ _ false diff --git a/static/data/abs/ethylene_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/ethylene_CASPT2_aug-cc-pVDZ.dat index 4376e1fa..0d573cef 100644 --- a/static/data/abs/ethylene_CASPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/ethylene_CASPT2_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_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.23 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.23 _ _ false diff --git a/static/data/abs/ethylene_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/ethylene_CASPT2_aug-cc-pVQZ.dat index 2cc2bc64..0fe81fc8 100644 --- a/static/data/abs/ethylene_CASPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/ethylene_CASPT2_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_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.17 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.17 _ _ false diff --git a/static/data/abs/ethylene_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CASPT2_aug-cc-pVTZ.dat index 3d7fa7cd..2c4e8e02 100644 --- a/static/data/abs/ethylene_CASPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_CASPT2_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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.17 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.17 _ _ false diff --git a/static/data/abs/ethylene_CC3_aug-cc-pVQZ.dat b/static/data/abs/ethylene_CC3_aug-cc-pVQZ.dat index e1c5dd3b..27862737 100644 --- a/static/data/abs/ethylene_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/ethylene_CC3_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_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.06 61 _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.06 61 _ false diff --git a/static/data/abs/ethylene_CCSDTQP_6-31+G(d).dat b/static/data/abs/ethylene_CCSDTQP_6-31+G(d).dat index 33f2657d..41a04381 100644 --- a/static/data/abs/ethylene_CCSDTQP_6-31+G(d).dat +++ b/static/data/abs/ethylene_CCSDTQP_6-31+G(d).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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.39 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.39 _ _ false diff --git a/static/data/abs/ethylene_MS-CASPT2_6-31+G(d).dat b/static/data/abs/ethylene_MS-CASPT2_6-31+G(d).dat index 47a2f530..05110437 100644 --- a/static/data/abs/ethylene_MS-CASPT2_6-31+G(d).dat +++ b/static/data/abs/ethylene_MS-CASPT2_6-31+G(d).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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.51 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.51 _ _ false diff --git a/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ.dat b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ.dat index 33583f5b..34bcbf5c 100644 --- a/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/ethylene_MS-CASPT2_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_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.26 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.26 _ _ false diff --git a/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ.dat b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ.dat index b361a168..b2581023 100644 --- a/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/ethylene_MS-CASPT2_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_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.21 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.21 _ _ false diff --git a/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ.dat b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ.dat index 0543b73c..ed146916 100644 --- a/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_MS-CASPT2_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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.21 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.21 _ _ false diff --git a/static/data/abs/ethylene_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/ethylene_PC-NEVPT2_6-31+G(d).dat index 124e6a30..53e3fbe6 100644 --- a/static/data/abs/ethylene_PC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/ethylene_PC-NEVPT2_6-31+G(d).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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 14.35 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 14.35 _ _ false diff --git a/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ.dat index adbc5380..083ff747 100644 --- a/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/ethylene_PC-NEVPT2_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_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.42 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.42 _ _ false diff --git a/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ.dat index bd7b28e7..4cb4ff9c 100644 --- a/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/ethylene_PC-NEVPT2_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_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.04 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.04 _ _ false diff --git a/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ.dat index b6ff0283..ef663911 100644 --- a/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_PC-NEVPT2_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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.11 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.11 _ _ false diff --git a/static/data/abs/ethylene_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/ethylene_SC-NEVPT2_6-31+G(d).dat index 022e00d2..724039e1 100644 --- a/static/data/abs/ethylene_SC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/ethylene_SC-NEVPT2_6-31+G(d).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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.57 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.57 _ _ false diff --git a/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ.dat index 71bef553..bc63622f 100644 --- a/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/ethylene_SC-NEVPT2_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_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.33 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.33 _ _ false diff --git a/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ.dat index 8e8797d1..5c141427 100644 --- a/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/ethylene_SC-NEVPT2_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_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.26 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.26 _ _ false diff --git a/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ.dat index 698d64fe..499fc4cf 100644 --- a/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_SC-NEVPT2_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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.26 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.26 _ _ false diff --git a/static/data/abs/ethylene_XMS-CASPT2_6-31+G(d).dat b/static/data/abs/ethylene_XMS-CASPT2_6-31+G(d).dat index ca57f1d6..4b576dbe 100644 --- a/static/data/abs/ethylene_XMS-CASPT2_6-31+G(d).dat +++ b/static/data/abs/ethylene_XMS-CASPT2_6-31+G(d).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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.50 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.50 _ _ false diff --git a/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVDZ.dat b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVDZ.dat index 8bb74082..33ac6558 100644 --- a/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/ethylene_XMS-CASPT2_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_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.25 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.25 _ _ false diff --git a/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ.dat b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ.dat index 54cca988..be8f7af6 100644 --- a/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/ethylene_XMS-CASPT2_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_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.20 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.20 _ _ false diff --git a/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVTZ.dat b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVTZ.dat index c740386c..9e9b18fe 100644 --- a/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/ethylene_XMS-CASPT2_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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.20 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.20 _ _ false diff --git a/static/data/abs/ethylene_exFCI_6-31+G(d).dat b/static/data/abs/ethylene_exFCI_6-31+G(d).dat index aa641696..3be14aee 100644 --- a/static/data/abs/ethylene_exFCI_6-31+G(d).dat +++ b/static/data/abs/ethylene_exFCI_6-31+G(d).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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.38 _ _ false - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.86 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.38 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.86 _ _ false diff --git a/static/data/abs/formaldehyde_CASPT2_6-31+G(d).dat b/static/data/abs/formaldehyde_CASPT2_6-31+G(d).dat index a1f7bdb0..bb57d5ef 100644 --- a/static/data/abs/formaldehyde_CASPT2_6-31+G(d).dat +++ b/static/data/abs/formaldehyde_CASPT2_6-31+G(d).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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.80 _ _ false + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.80 _ _ false diff --git a/static/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ.dat index 77a70945..b78cdab2 100644 --- a/static/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/formaldehyde_CASPT2_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_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.38 _ _ false + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.38 _ _ false diff --git a/static/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ.dat index ad63c6f1..d020939f 100644 --- a/static/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/formaldehyde_CASPT2_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_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.26 _ _ false + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.26 _ _ false diff --git a/static/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ.dat index 389d96b3..ed2cbab0 100644 --- a/static/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CASPT2_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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.27 _ _ false + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.27 _ _ false diff --git a/static/data/abs/formaldehyde_CC3_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CC3_aug-cc-pVQZ.dat index 581d1eae..8200acd8 100644 --- a/static/data/abs/formaldehyde_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/formaldehyde_CC3_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_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 11.19 34 _ false + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 11.19 34 _ false diff --git a/static/data/abs/formaldehyde_CCSDTQP_6-31+G(d).dat b/static/data/abs/formaldehyde_CCSDTQP_6-31+G(d).dat index 0ba3a3ac..215b2432 100644 --- a/static/data/abs/formaldehyde_CCSDTQP_6-31+G(d).dat +++ b/static/data/abs/formaldehyde_CCSDTQP_6-31+G(d).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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.86 _ _ false + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.86 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ.dat index bf1938ca..2f035b66 100644 --- a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ.dat +++ b/static/data/abs/formaldehyde_CCSDT_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_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.80 _ _ false + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.80 _ _ false diff --git a/static/data/abs/formaldehyde_MS-CASPT2_6-31+G(d).dat b/static/data/abs/formaldehyde_MS-CASPT2_6-31+G(d).dat index cfba118b..bf6182ab 100644 --- a/static/data/abs/formaldehyde_MS-CASPT2_6-31+G(d).dat +++ b/static/data/abs/formaldehyde_MS-CASPT2_6-31+G(d).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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.86 _ _ false + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.86 _ _ false diff --git a/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ.dat index 5cfa5fa1..95ed1441 100644 --- a/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/formaldehyde_MS-CASPT2_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_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.45 _ _ false + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.45 _ _ false diff --git a/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ.dat index 0b36e99a..e6cff9e7 100644 --- a/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/formaldehyde_MS-CASPT2_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_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.34 _ _ false + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.34 _ _ false diff --git a/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ.dat index e9813c98..57fd33f1 100644 --- a/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_MS-CASPT2_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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.35 _ _ false + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.35 _ _ false diff --git a/static/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d).dat index e7b78476..3e9b65ee 100644 --- a/static/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d).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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.84 _ _ false + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.84 _ _ false diff --git a/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ.dat index 88865799..5493fc74 100644 --- a/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/formaldehyde_PC-NEVPT2_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_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.37 _ _ false + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.37 _ _ false diff --git a/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ.dat index f75dac36..473d4c48 100644 --- a/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/formaldehyde_PC-NEVPT2_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_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.25 _ _ false + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.25 _ _ false diff --git a/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ.dat index 8884205b..2313164b 100644 --- a/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_PC-NEVPT2_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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.26 _ _ false + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.26 _ _ false diff --git a/static/data/abs/formaldehyde_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/formaldehyde_SC-NEVPT2_6-31+G(d).dat index 57a9b660..7367a833 100644 --- a/static/data/abs/formaldehyde_SC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/formaldehyde_SC-NEVPT2_6-31+G(d).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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.87 _ _ false + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.87 _ _ false diff --git a/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVDZ.dat index c02eea55..b64e732a 100644 --- a/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/formaldehyde_SC-NEVPT2_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_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.40 _ _ false + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.40 _ _ false diff --git a/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ.dat index dae27251..352a2957 100644 --- a/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/formaldehyde_SC-NEVPT2_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_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.29 _ _ false + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.29 _ _ false diff --git a/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ.dat index 3bf03b6f..5fd8111a 100644 --- a/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_SC-NEVPT2_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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.30 _ _ false + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.30 _ _ false diff --git a/static/data/abs/formaldehyde_XMS-CASPT2_6-31+G(d).dat b/static/data/abs/formaldehyde_XMS-CASPT2_6-31+G(d).dat index cc400f12..6a57ce9a 100644 --- a/static/data/abs/formaldehyde_XMS-CASPT2_6-31+G(d).dat +++ b/static/data/abs/formaldehyde_XMS-CASPT2_6-31+G(d).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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.87 _ _ false + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.87 _ _ false diff --git a/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVDZ.dat index 7e50918c..0cffb6b7 100644 --- a/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/formaldehyde_XMS-CASPT2_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_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.47 _ _ false + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.47 _ _ false diff --git a/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ.dat index d20f632e..3eb7c0b1 100644 --- a/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/formaldehyde_XMS-CASPT2_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_abs %T1 f is unsafe - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.34 _ _ false + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.34 _ _ false diff --git a/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ.dat index 8e9f747e..c1e71628 100644 --- a/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_XMS-CASPT2_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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.36 _ _ false + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.36 _ _ false diff --git a/static/data/abs/formaldehyde_exFCI_6-31+G(d).dat b/static/data/abs/formaldehyde_exFCI_6-31+G(d).dat index 4eede0d7..4d3e448a 100644 --- a/static/data/abs/formaldehyde_exFCI_6-31+G(d).dat +++ b/static/data/abs/formaldehyde_exFCI_6-31+G(d).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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.86 _ _ false - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 5.60 _ _ false + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.86 _ _ false + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 5.60 _ _ false diff --git a/static/data/abs/glyoxal_CASPT2_6-31+G(d).dat b/static/data/abs/glyoxal_CASPT2_6-31+G(d).dat index c6294e7f..1616f39a 100644 --- a/static/data/abs/glyoxal_CASPT2_6-31+G(d).dat +++ b/static/data/abs/glyoxal_CASPT2_6-31+G(d).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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.58 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.58 _ _ false diff --git a/static/data/abs/glyoxal_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/glyoxal_CASPT2_aug-cc-pVDZ.dat index 6ee8d367..984ff611 100644 --- a/static/data/abs/glyoxal_CASPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/glyoxal_CASPT2_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_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.47 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.47 _ _ false diff --git a/static/data/abs/glyoxal_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/glyoxal_CASPT2_aug-cc-pVQZ.dat index 25507eff..9c1962b5 100644 --- a/static/data/abs/glyoxal_CASPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/glyoxal_CASPT2_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_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.43 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.43 _ _ false diff --git a/static/data/abs/glyoxal_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CASPT2_aug-cc-pVTZ.dat index 7ec4c3cb..b6e4955c 100644 --- a/static/data/abs/glyoxal_CASPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_CASPT2_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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.42 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.42 _ _ false diff --git a/static/data/abs/glyoxal_CC3_aug-cc-pVQZ.dat b/static/data/abs/glyoxal_CC3_aug-cc-pVQZ.dat index 938b2ab2..3f297b9f 100644 --- a/static/data/abs/glyoxal_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/glyoxal_CC3_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_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 1 _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 1 _ false diff --git a/static/data/abs/glyoxal_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/glyoxal_PC-NEVPT2_6-31+G(d).dat index 84a92928..ce625dd7 100644 --- a/static/data/abs/glyoxal_PC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/glyoxal_PC-NEVPT2_6-31+G(d).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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.66 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.66 _ _ false diff --git a/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ.dat index c2f8bd5a..1529a2af 100644 --- a/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/glyoxal_PC-NEVPT2_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_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.56 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.56 _ _ false diff --git a/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ.dat index f6b58774..e16507f8 100644 --- a/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/glyoxal_PC-NEVPT2_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_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.52 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.52 _ _ false diff --git a/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ.dat index d30f055d..2fc6719e 100644 --- a/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_PC-NEVPT2_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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.52 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.52 _ _ false diff --git a/static/data/abs/glyoxal_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/glyoxal_SC-NEVPT2_6-31+G(d).dat index f86b5aab..117e4510 100644 --- a/static/data/abs/glyoxal_SC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/glyoxal_SC-NEVPT2_6-31+G(d).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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.68 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.68 _ _ false diff --git a/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ.dat index d83d5f59..4b158d69 100644 --- a/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/glyoxal_SC-NEVPT2_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_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.58 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.58 _ _ false diff --git a/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ.dat index 4f9e2b60..59e031f9 100644 --- a/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/glyoxal_SC-NEVPT2_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_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.55 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.55 _ _ false diff --git a/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ.dat index e3593467..74850f94 100644 --- a/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/glyoxal_SC-NEVPT2_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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.55 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.55 _ _ false diff --git a/static/data/abs/glyoxal_exFCI_6-31+G(d).dat b/static/data/abs/glyoxal_exFCI_6-31+G(d).dat index b5f18f86..051cd470 100644 --- a/static/data/abs/glyoxal_exFCI_6-31+G(d).dat +++ b/static/data/abs/glyoxal_exFCI_6-31+G(d).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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.60 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.60 _ _ false diff --git a/static/data/abs/glyoxal_exFCI_aug-cc-pVDZ.dat b/static/data/abs/glyoxal_exFCI_aug-cc-pVDZ.dat index ce7ad819..88690f31 100644 --- a/static/data/abs/glyoxal_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/glyoxal_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_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.48 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.48 _ _ false diff --git a/static/data/abs/hexatriene_CASPT2_6-31+G(d).dat b/static/data/abs/hexatriene_CASPT2_6-31+G(d).dat index 4b7cf2ef..64816343 100644 --- a/static/data/abs/hexatriene_CASPT2_6-31+G(d).dat +++ b/static/data/abs/hexatriene_CASPT2_6-31+G(d).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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.62 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.62 _ _ false diff --git a/static/data/abs/hexatriene_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/hexatriene_CASPT2_aug-cc-pVDZ.dat index f84c5134..8a74998b 100644 --- a/static/data/abs/hexatriene_CASPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/hexatriene_CASPT2_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_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.61 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.61 _ _ false diff --git a/static/data/abs/hexatriene_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/hexatriene_CASPT2_aug-cc-pVQZ.dat index 9d5d1395..8f8e4d2f 100644 --- a/static/data/abs/hexatriene_CASPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/hexatriene_CASPT2_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_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.58 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.58 _ _ false diff --git a/static/data/abs/hexatriene_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CASPT2_aug-cc-pVTZ.dat index 37afe7f7..aedb8963 100644 --- a/static/data/abs/hexatriene_CASPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CASPT2_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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.58 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.58 _ _ false diff --git a/static/data/abs/hexatriene_CC3_6-31+G(d).dat b/static/data/abs/hexatriene_CC3_6-31+G(d).dat index cc64f746..8cb1160c 100644 --- a/static/data/abs/hexatriene_CC3_6-31+G(d).dat +++ b/static/data/abs/hexatriene_CC3_6-31+G(d).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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.78 65 _ false + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.78 65 _ false diff --git a/static/data/abs/hexatriene_CC3_aug-cc-pVDZ.dat b/static/data/abs/hexatriene_CC3_aug-cc-pVDZ.dat index 5f3879b6..686705f4 100644 --- a/static/data/abs/hexatriene_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/hexatriene_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_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.77 67 _ false + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.77 67 _ false diff --git a/static/data/abs/hexatriene_CCSDT_6-31+G(d).dat b/static/data/abs/hexatriene_CCSDT_6-31+G(d).dat index 5d9fc56c..a56e7b37 100644 --- a/static/data/abs/hexatriene_CCSDT_6-31+G(d).dat +++ b/static/data/abs/hexatriene_CCSDT_6-31+G(d).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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.64 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.64 _ _ false diff --git a/static/data/abs/hexatriene_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/hexatriene_PC-NEVPT2_6-31+G(d).dat index 41a91f8a..214cb67f 100644 --- a/static/data/abs/hexatriene_PC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/hexatriene_PC-NEVPT2_6-31+G(d).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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.67 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.67 _ _ false diff --git a/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ.dat index c5cfac4c..ff077a42 100644 --- a/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/hexatriene_PC-NEVPT2_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_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.66 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.66 _ _ false diff --git a/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ.dat index cdcbe050..a770ec6a 100644 --- a/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/hexatriene_PC-NEVPT2_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_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.64 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.64 _ _ false diff --git a/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ.dat index 7e9a24b0..4065b6f9 100644 --- a/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_PC-NEVPT2_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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.64 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.64 _ _ false diff --git a/static/data/abs/hexatriene_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/hexatriene_SC-NEVPT2_6-31+G(d).dat index 5e2f0254..f30bb5e0 100644 --- a/static/data/abs/hexatriene_SC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/hexatriene_SC-NEVPT2_6-31+G(d).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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.70 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.70 _ _ false diff --git a/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ.dat index 87341f82..ee2be88a 100644 --- a/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/hexatriene_SC-NEVPT2_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_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.69 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.69 _ _ false diff --git a/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ.dat index 09a2ae57..1325f501 100644 --- a/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/hexatriene_SC-NEVPT2_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_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.67 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.67 _ _ false diff --git a/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ.dat index 3981198d..760573fc 100644 --- a/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_SC-NEVPT2_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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.67 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.67 _ _ false diff --git a/static/data/abs/hexatriene_exFCI_6-31+G(d).dat b/static/data/abs/hexatriene_exFCI_6-31+G(d).dat index 464a9d39..61725099 100644 --- a/static/data/abs/hexatriene_exFCI_6-31+G(d).dat +++ b/static/data/abs/hexatriene_exFCI_6-31+G(d).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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 4.86 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 4.86 _ _ false diff --git a/static/data/abs/hexatriene_exFCI_aug-cc-pVDZ.dat b/static/data/abs/hexatriene_exFCI_aug-cc-pVDZ.dat index dc7c2627..746e54d8 100644 --- a/static/data/abs/hexatriene_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/hexatriene_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_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 4.84 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 4.84 _ _ false diff --git a/static/data/abs/hexatriene_exFCI_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_exFCI_aug-cc-pVTZ.dat index ef88135e..3c7f23a2 100644 --- a/static/data/abs/hexatriene_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_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_abs %T1 f is unsafe - 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 4.76 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 4.76 _ _ false diff --git a/static/data/abs/nitrosomethane_CASPT2_6-31+G(d).dat b/static/data/abs/nitrosomethane_CASPT2_6-31+G(d).dat index a58c93d1..81cc7367 100644 --- a/static/data/abs/nitrosomethane_CASPT2_6-31+G(d).dat +++ b/static/data/abs/nitrosomethane_CASPT2_6-31+G(d).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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.93 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.93 _ _ false diff --git a/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ.dat index 26520cfc..cc99e34b 100644 --- a/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/nitrosomethane_CASPT2_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_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.88 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.88 _ _ false diff --git a/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ.dat index 76514a7b..dfe9e1f2 100644 --- a/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/nitrosomethane_CASPT2_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_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.78 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.78 _ _ false diff --git a/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ.dat index 10117fb6..93af4464 100644 --- a/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CASPT2_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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.79 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.79 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ.dat index 8f2106ff..1ae21867 100644 --- a/static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/nitrosomethane_CC3_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_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.74 2 _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.74 2 _ false diff --git a/static/data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d).dat index e236c76e..d2c29c81 100644 --- a/static/data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d).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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.92 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.92 _ _ false diff --git a/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ.dat index 7cab34a2..cde11a66 100644 --- a/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/nitrosomethane_PC-NEVPT2_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_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.88 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.88 _ _ false diff --git a/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ.dat index e616a35e..a799ebf0 100644 --- a/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/nitrosomethane_PC-NEVPT2_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_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.78 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.78 _ _ false diff --git a/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ.dat index b28adca7..d7a7ac12 100644 --- a/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_PC-NEVPT2_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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.79 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.79 _ _ false diff --git a/static/data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d).dat index a05d23f8..69652f0a 100644 --- a/static/data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d).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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.94 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.94 _ _ false diff --git a/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ.dat index 40cc6c5b..4423d84c 100644 --- a/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/nitrosomethane_SC-NEVPT2_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_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.90 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.90 _ _ false diff --git a/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ.dat index 2abb8924..37975b56 100644 --- a/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/nitrosomethane_SC-NEVPT2_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_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.80 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.80 _ _ false diff --git a/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ.dat index 0e479a57..939e0794 100644 --- a/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_SC-NEVPT2_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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.81 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.81 _ _ false diff --git a/static/data/abs/nitrosomethane_exFCI_6-31+G(d).dat b/static/data/abs/nitrosomethane_exFCI_6-31+G(d).dat index b58961d5..93b3b907 100644 --- a/static/data/abs/nitrosomethane_exFCI_6-31+G(d).dat +++ b/static/data/abs/nitrosomethane_exFCI_6-31+G(d).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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.86 _ _ false - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.51 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.86 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.51 _ _ false diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVQZ.dat index 42adb720..417a43e7 100644 --- a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/nitrosomethane_exFCI_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_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.32 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.32 _ _ false diff --git a/static/data/abs/nitroxyl_CASPT2_6-31+G(d).dat b/static/data/abs/nitroxyl_CASPT2_6-31+G(d).dat index f408087a..86b09c18 100644 --- a/static/data/abs/nitroxyl_CASPT2_6-31+G(d).dat +++ b/static/data/abs/nitroxyl_CASPT2_6-31+G(d).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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.55 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.55 _ _ false diff --git a/static/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ.dat index 78213b70..02c63f22 100644 --- a/static/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/nitroxyl_CASPT2_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_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.46 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.46 _ _ false diff --git a/static/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ.dat index 3a9cac55..f140f84b 100644 --- a/static/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/nitroxyl_CASPT2_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_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.34 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.34 _ _ false diff --git a/static/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ.dat index 19b5eec7..a1bccf89 100644 --- a/static/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CASPT2_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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.36 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.36 _ _ false diff --git a/static/data/abs/nitroxyl_CC3_6-31+G(d).dat b/static/data/abs/nitroxyl_CC3_6-31+G(d).dat index 2b206660..13f8f0cf 100644 --- a/static/data/abs/nitroxyl_CC3_6-31+G(d).dat +++ b/static/data/abs/nitroxyl_CC3_6-31+G(d).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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.28 0 _ false - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 9.27 7 _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.28 0 _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 9.27 7 _ false diff --git a/static/data/abs/nitroxyl_CC3_aug-cc-pVDZ.dat b/static/data/abs/nitroxyl_CC3_aug-cc-pVDZ.dat index 53cc1996..ebddd2f2 100644 --- a/static/data/abs/nitroxyl_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/nitroxyl_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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.25 0 _ false - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 9.17 28 _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.25 0 _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 9.17 28 _ false diff --git a/static/data/abs/nitroxyl_CC3_aug-cc-pVQZ.dat b/static/data/abs/nitroxyl_CC3_aug-cc-pVQZ.dat index 27bf0fc7..0ec62159 100644 --- a/static/data/abs/nitroxyl_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/nitroxyl_CC3_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_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.23 0 _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.23 0 _ false diff --git a/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat index 2604d0c9..0c38bdc0 100644 --- a/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.26 0 _ false - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 9.17 12 _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.26 0 _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 9.17 12 _ false diff --git a/static/data/abs/nitroxyl_CCSDTQP_6-31+G(d).dat b/static/data/abs/nitroxyl_CCSDTQP_6-31+G(d).dat index 819c36c5..80e1057e 100644 --- a/static/data/abs/nitroxyl_CCSDTQP_6-31+G(d).dat +++ b/static/data/abs/nitroxyl_CCSDTQP_6-31+G(d).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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.51 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.51 _ _ false diff --git a/static/data/abs/nitroxyl_CCSDTQ_6-31+G(d).dat b/static/data/abs/nitroxyl_CCSDTQ_6-31+G(d).dat index 7febf0e7..c7eb5d23 100644 --- a/static/data/abs/nitroxyl_CCSDTQ_6-31+G(d).dat +++ b/static/data/abs/nitroxyl_CCSDTQ_6-31+G(d).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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.54 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.54 _ _ false diff --git a/static/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ.dat index 69b9de64..aa725191 100644 --- a/static/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/nitroxyl_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_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.42 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.42 _ _ false diff --git a/static/data/abs/nitroxyl_CCSDT_6-31+G(d).dat b/static/data/abs/nitroxyl_CCSDT_6-31+G(d).dat index aa1a5801..03d5c99b 100644 --- a/static/data/abs/nitroxyl_CCSDT_6-31+G(d).dat +++ b/static/data/abs/nitroxyl_CCSDT_6-31+G(d).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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.81 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.81 _ _ false diff --git a/static/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ.dat index 63b3df93..6914340a 100644 --- a/static/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/nitroxyl_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_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.76 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.76 _ _ false diff --git a/static/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ.dat index 2b6ccb4c..0342f8de 100644 --- a/static/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ.dat +++ b/static/data/abs/nitroxyl_CCSDT_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_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.80 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.80 _ _ false diff --git a/static/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ.dat index 6be56237..ed9da23e 100644 --- a/static/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_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_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.79 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.79 _ _ false diff --git a/static/data/abs/nitroxyl_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/nitroxyl_PC-NEVPT2_6-31+G(d).dat index dc474e5d..c1e7ee78 100644 --- a/static/data/abs/nitroxyl_PC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/nitroxyl_PC-NEVPT2_6-31+G(d).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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.56 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.56 _ _ false diff --git a/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ.dat index a7f8ebf2..23b643d4 100644 --- a/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/nitroxyl_PC-NEVPT2_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_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.46 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.46 _ _ false diff --git a/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ.dat index 28770b9b..56c1b5c2 100644 --- a/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/nitroxyl_PC-NEVPT2_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_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.35 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.35 _ _ false diff --git a/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ.dat index bc3086c2..67345fbf 100644 --- a/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_PC-NEVPT2_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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.37 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.37 _ _ false diff --git a/static/data/abs/nitroxyl_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/nitroxyl_SC-NEVPT2_6-31+G(d).dat index 66208082..f33b7d75 100644 --- a/static/data/abs/nitroxyl_SC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/nitroxyl_SC-NEVPT2_6-31+G(d).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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.58 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.58 _ _ false diff --git a/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ.dat index 1ce53792..705aa44f 100644 --- a/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/nitroxyl_SC-NEVPT2_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_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.48 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.48 _ _ false diff --git a/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ.dat index d358286c..2158bc45 100644 --- a/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/nitroxyl_SC-NEVPT2_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_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.38 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.38 _ _ false diff --git a/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ.dat index ed826074..63edfea0 100644 --- a/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_SC-NEVPT2_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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.40 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.40 _ _ false diff --git a/static/data/abs/nitroxyl_exFCI_6-31+G(d).dat b/static/data/abs/nitroxyl_exFCI_6-31+G(d).dat index 4071a10e..d2268cd7 100644 --- a/static/data/abs/nitroxyl_exFCI_6-31+G(d).dat +++ b/static/data/abs/nitroxyl_exFCI_6-31+G(d).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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.51 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.51 _ _ false diff --git a/static/data/abs/nitroxyl_exFCI_aug-cc-pVDZ.dat b/static/data/abs/nitroxyl_exFCI_aug-cc-pVDZ.dat index f44e3e18..17f83bfa 100644 --- a/static/data/abs/nitroxyl_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/nitroxyl_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_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.40 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.40 _ _ false diff --git a/static/data/abs/nitroxyl_exFCI_aug-cc-pVQZ.dat b/static/data/abs/nitroxyl_exFCI_aug-cc-pVQZ.dat index b7106c07..ac8df896 100644 --- a/static/data/abs/nitroxyl_exFCI_aug-cc-pVQZ.dat +++ b/static/data/abs/nitroxyl_exFCI_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_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.32 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.32 _ _ false diff --git a/static/data/abs/nitroxyl_exFCI_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_exFCI_aug-cc-pVTZ.dat index 080e9f76..84a22b8e 100644 --- a/static/data/abs/nitroxyl_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_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_abs %T1 f is unsafe - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.33 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.33 _ _ false diff --git a/static/data/abs/pyrazine_CASPT2_6-31+G(d).dat b/static/data/abs/pyrazine_CASPT2_6-31+G(d).dat index 269b1983..4549a161 100644 --- a/static/data/abs/pyrazine_CASPT2_6-31+G(d).dat +++ b/static/data/abs/pyrazine_CASPT2_6-31+G(d).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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.06 _ _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.91 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.06 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.91 _ _ false diff --git a/static/data/abs/pyrazine_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/pyrazine_CASPT2_aug-cc-pVDZ.dat index 2e151de1..9edb4df0 100644 --- a/static/data/abs/pyrazine_CASPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/pyrazine_CASPT2_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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 7.91 _ _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.85 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 7.91 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.85 _ _ false diff --git a/static/data/abs/pyrazine_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/pyrazine_CASPT2_aug-cc-pVQZ.dat index 23908987..7cc6d2e4 100644 --- a/static/data/abs/pyrazine_CASPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/pyrazine_CASPT2_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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 7.80 _ _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.77 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 7.80 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.77 _ _ false diff --git a/static/data/abs/pyrazine_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CASPT2_aug-cc-pVTZ.dat index ec54ff03..457b11c1 100644 --- a/static/data/abs/pyrazine_CASPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_CASPT2_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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 7.81 _ _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.77 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 7.81 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.77 _ _ false diff --git a/static/data/abs/pyrazine_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/pyrazine_PC-NEVPT2_6-31+G(d).dat index 80eec145..82f8b15b 100644 --- a/static/data/abs/pyrazine_PC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/pyrazine_PC-NEVPT2_6-31+G(d).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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.25 _ _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.12 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.25 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.12 _ _ false diff --git a/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ.dat index 3edae3c7..1b2186a5 100644 --- a/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/pyrazine_PC-NEVPT2_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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.12 _ _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.07 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.12 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.07 _ _ false diff --git a/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ.dat index 0640df7d..3c0f82bf 100644 --- a/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/pyrazine_PC-NEVPT2_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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.04 _ _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.00 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.04 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.00 _ _ false diff --git a/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ.dat index 6a3e38de..c7832ba3 100644 --- a/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_PC-NEVPT2_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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.04 _ _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.00 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.04 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.00 _ _ false diff --git a/static/data/abs/pyrazine_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/pyrazine_SC-NEVPT2_6-31+G(d).dat index 4e48ffda..5fdba3a4 100644 --- a/static/data/abs/pyrazine_SC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/pyrazine_SC-NEVPT2_6-31+G(d).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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.27 _ _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.16 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.27 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.16 _ _ false diff --git a/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ.dat index 7fd9fcb8..01afd49e 100644 --- a/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/pyrazine_SC-NEVPT2_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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.15 _ _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.12 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.15 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.12 _ _ false diff --git a/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ.dat index 4cd1dd20..b71e3322 100644 --- a/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/pyrazine_SC-NEVPT2_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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.07 _ _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.05 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.07 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.05 _ _ false diff --git a/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ.dat index 00d0d4c1..09756fda 100644 --- a/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/pyrazine_SC-NEVPT2_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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.07 _ _ false - 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.05 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 8.07 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.05 _ _ false diff --git a/static/data/abs/tetrazine_CASPT2_6-31+G(d).dat b/static/data/abs/tetrazine_CASPT2_6-31+G(d).dat index 750ff8ba..d47edebc 100644 --- a/static/data/abs/tetrazine_CASPT2_6-31+G(d).dat +++ b/static/data/abs/tetrazine_CASPT2_6-31+G(d).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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.86 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.00 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.54 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.86 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.00 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.54 _ _ false diff --git a/static/data/abs/tetrazine_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/tetrazine_CASPT2_aug-cc-pVDZ.dat index 5588edda..732d266c 100644 --- a/static/data/abs/tetrazine_CASPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/tetrazine_CASPT2_aug-cc-pVDZ.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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.79 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.95 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.47 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.79 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.95 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.47 _ _ false diff --git a/static/data/abs/tetrazine_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/tetrazine_CASPT2_aug-cc-pVQZ.dat index b3fb6318..c7a44498 100644 --- a/static/data/abs/tetrazine_CASPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/tetrazine_CASPT2_aug-cc-pVQZ.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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.68 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.85 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.39 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.68 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.85 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.39 _ _ false diff --git a/static/data/abs/tetrazine_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CASPT2_aug-cc-pVTZ.dat index 0316a701..0a3cf050 100644 --- a/static/data/abs/tetrazine_CASPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_CASPT2_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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.69 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.85 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.39 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.69 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.85 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.39 _ _ false diff --git a/static/data/abs/tetrazine_CC3_aug-cc-pVQZ.dat b/static/data/abs/tetrazine_CC3_aug-cc-pVQZ.dat index b81915b5..ef69624d 100644 --- a/static/data/abs/tetrazine_CC3_aug-cc-pVQZ.dat +++ b/static/data/abs/tetrazine_CC3_aug-cc-pVQZ.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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.19 1 _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.60 1 _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.34 6 _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.19 1 _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.60 1 _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.34 6 _ false diff --git a/static/data/abs/tetrazine_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/tetrazine_PC-NEVPT2_6-31+G(d).dat index 4aec376e..3f0b9058 100644 --- a/static/data/abs/tetrazine_PC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/tetrazine_PC-NEVPT2_6-31+G(d).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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.75 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.25 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.63 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.75 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.25 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.63 _ _ false diff --git a/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ.dat index 50ed3d23..afbe1bc3 100644 --- a/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ.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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.70 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.22 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.58 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.70 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.22 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.58 _ _ false diff --git a/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ.dat index 3d73814c..1346eceb 100644 --- a/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ.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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.60 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.14 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.51 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.60 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.14 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.51 _ _ false diff --git a/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ.dat index 85e8f934..8d93340d 100644 --- a/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_PC-NEVPT2_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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.61 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.15 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.51 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.61 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.15 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.51 _ _ false diff --git a/static/data/abs/tetrazine_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/tetrazine_SC-NEVPT2_6-31+G(d).dat index 96013dc7..32c196a8 100644 --- a/static/data/abs/tetrazine_SC-NEVPT2_6-31+G(d).dat +++ b/static/data/abs/tetrazine_SC-NEVPT2_6-31+G(d).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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.82 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.30 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.69 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.82 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.30 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.69 _ _ false diff --git a/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ.dat index 106ae52f..bb910223 100644 --- a/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ.dat +++ b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ.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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.78 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.27 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.64 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.78 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.27 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.64 _ _ false diff --git a/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ.dat index 6fc3c485..6a4902d8 100644 --- a/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ.dat +++ b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ.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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.68 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.20 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.57 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.68 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.20 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.57 _ _ false diff --git a/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ.dat index e92b887e..41d14c38 100644 --- a/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ.dat +++ b/static/data/abs/tetrazine_SC-NEVPT2_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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.69 _ _ false - 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.20 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.57 _ _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.69 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.20 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.57 _ _ false From 6d5bbc47d4e86e6a22b2ea896f005586a60cc763 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Fri, 27 Mar 2020 14:45:11 +0100 Subject: [PATCH 13/25] Add tex example for QUEST#2 --- docs/example-double.tex | 213 ++++++++++++++++++++++++++++++++++++++++ 1 file changed, 213 insertions(+) create mode 100644 docs/example-double.tex diff --git a/docs/example-double.tex b/docs/example-double.tex new file mode 100644 index 00000000..4d1e1eb2 --- /dev/null +++ b/docs/example-double.tex @@ -0,0 +1,213 @@ +\newcommand{\Pop}{6-31+G(d)} +\newcommand{\AVDZ}{aug-cc-pVDZ} +\newcommand{\AVTZ}{aug-cc-pVTZ} +\newcommand{\DAVTZ}{d-aug-cc-pVTZ} +\newcommand{\AVQZ}{aug-cc-pVQZ} +\newcommand{\DAVQZ}{d-aug-cc-pVQZ} +\newcommand{\TAVQZ}{t-aug-cc-pVQZ} +\newcommand{\AVFZ}{aug-cc-pV5Z} +\newcommand{\DAVFZ}{d-aug-cc-pV5Z} +\newcommand{\ra}{\rightarrow} +\newcommand{\pis}{\pi^\star} +\newcommand{\si}{\sigma} +\newcommand{\sis}{\sigma^\star} +\newcommand{\nO}{n_\text{O}} +\newcommand{\nN}{n_\text{N}} +\newcommand{\piCC}{\pi_{\ce{CC}}} +\newcommand{\pisCC}{\pi_{\ce{CC}}^\star} +\newcommand{\piCO}{\pi_{\ce{CO}}} +\newcommand{\pisCO}{\pi_{\ce{CO}}^\star} +\newcommand{\siCC}{\si_{\ce{CC}}} +\newcommand{\sisCC}{\si_{\ce{CC}}^\star} +\newcommand{\siCO}{\si_{\ce{CO}}} +\newcommand{\sisCO}{\si_{\ce{CO}}^\star} + +\begin{tabular} + Molecule & Transition & Method & \multicolumn{4}{c}{Basis set} & \multicolumn{1}{c}{Lit.} \\ + & & &\multicolumn{1}{c}{6-31+G(d)}& \multicolumn{1}{c}{\AVDZ}& \multicolumn{1}{c}{\AVTZ}& \multicolumn{1}{c}{\AVQZ} &\\ + Acrolein & $1\,^1A^\prime \ra 3\,^1A^\prime$ + & exFCI & 8.00(3) & & & & 8.16$^a$ \\ + & $\pi,\pi \ra \pis,\pis$ + & CC3($\%T_1$)& 8.21(73\%) & 8.11(75\%) & 8.08(75\%) & & \\ + & & CASPT2 & 7.93 & 7.93 & 7.85 & 7.84 & \\ + & & MS-CASPT2 & 8.36 & 8.30 & 8.28 & 8.30 & \\ + & & XMS-CASPT2 & 8.18 & 8.12 & 8.07 & 8.07 & \\ + & & PC-NEVPT2 & 7.91 & 7.93 & 7.85 & 7.84 & \\ + & & SC-NEVPT2 & 8.08 & 8.09 & 8.01 & 8.00 & \\ + \\ + Benzene & $1\,^1A_{1g} \ra 1\,^1E_{2g}$ + & exFCI & 8.40(3) & & & & 8.41$^b$ \\ + & $\pi,\pi \ra \pis,\pis$ + & CCSDT & 8.42 & 8.38 & & & \\ + & & CC3($\%T_1$)& 8.50(72\%) & 8.44(72\%) & 8.38(73\%) & & \\ + & & CASPT2 & 8.43 & 8.40 & 8.34 & 8.34 & \\ + & & PC-NEVPT2 & 8.58 & 8.56 & 8.51 & 8.52 & \\ + & & SC-NEVPT2 & 8.62 & 8.61 & 8.56 & 8.56 & \\ + \\ + & $1\,^1A_{1g} \ra 2\,^1A_{1g}$ + & CASPT2 & 10.54 & 10.38 & 10.28 & 10.27 & 10.20$^c$ \\ + & $\pi,\pi \ra \pis,\pis$ + & MS-CASPT2 & 11.08 & 11.00 & 10.96 & 10.97 & \\ + & & XMS-CASPT2 & 10.77 & 10.64 & 10.55 & 10.54 & \\ + & & PC-NEVPT2 & 10.35 & 10.18 & 10.00 & & \\ + & & SC-NEVPT2 & 10.63 & 10.48 & 10.38 & 10.36 & \\ + \\ + Beryllium & $1\,^1S \ra 1\,^1D$ + & exFCI & 8.04(0) & 7.22(0) & 7.15(0) & 7.11(0) & 7.06$^d$ \\ + & $2s,2s \ra 2p,2p$ + & CCSDTQ & 8.04 & 7.23 & 7.15 & 7.11 & \\ + & & CCSDT & 8.04 & 7.22 & 7.15 & 7.11 & \\ + & & CC3($\%T_1$)& 8.04(2\%) & 7.23(29\%) & 7.17(32\%) & 7.12(34\%) & \\ + & & CASPT2 & 8.02 & 7.21 & 7.12 & 7.10 & \\ + & & NEVPT2 & 8.01 & 7.20 & 7.11 & 7.10 & \\ + \\ + Butadiene & $1\,^1A_g \ra 2\,^1A_g$ + & exFCI & 6.55(3) & 6.51(12) & & & 6.55$^e$, 6.39$^f$, 6.58$^g$ \\ + & $\pi,\pi \ra \pi,\pi$ + & CCSDT & 6.63 & 6.59 & & & \\ + & & CC3($\%T_1$)& 6.73(74\%) & 6.68(76\%) & 6.67(75\%) & 6.67(75\%) & \\ + & & CASPT2 & 6.80 & 6.78 & 6.74 & 6.75 & \\ + & & PC-NEVPT2 & 6.75 & 6.74 & 6.70 & 6.70 & \\ + & & SC-NEVPT2 & 6.83 & 6.82 & 6.78 & 6.78 & \\ + \\ + Carbon dimer & $1\,^1\Sigma_g^+ \ra 1\,^1\Delta_g$ + & exFCI & 2.29(0) & 2.21(0) & 2.09(0) & 2.06(0) & 2.11$^h$ \\ + & $\pi,\pi \ra \si,\si$ + & CCSDTQP & 2.29 & 2.21 & & & \\ + & & CCSDTQ & 2.32 & 2.24 & 2.13 & & \\ + & & CCSDT & 2.69 & 2.63 & 2.57 & 2.57 & \\ + & & CC3($\%T_1$)& 3.10(0\%) & 3.11(0\%) & 3.05(0\%) & 3.03(0\%) & \\ + & & CASPT2 & 2.40 & 2.36 & 2.24 & 2.21 & \\ + & & PC-NEVPT2 & 2.33 & 2.26 & 2.12 & 2.08 & \\ + & & SC-NEVPT2 & 2.35 & 2.28 & 2.14 & 2.11 & \\ + \\ + & $1\,^1\Sigma_g^+ \ra 2\,^1\Sigma_g^+$ + & exFCI & 2.51(0) & 2.50(0) & 2.42(0) & 2.40(0) & 2.43$^h$, 2.46$^i$ \\ + & $\pi,\pi \ra \si,\si$ + & CCSDTQP & 2.51 & 2.50 & & & \\ + & & CCSDTQ & 2.52 & 2.52 & 2.45 & & \\ + & & CCSDT & 2.86 & 2.87 & 2.86 & 2.87 & \\ + & & CC3($\%T_1$)& 3.23(0\%) & 3.28(0\%) & 3.26(0\%) & 3.24(0\%) & \\ + & & CASPT2 & 2.62 & 2.65 & 2.53 & 2.50 & \\ + & & PC-NEVPT2 & 2.54 & 2.54 & 2.42 & 2.39 & \\ + & & SC-NEVPT2 & 2.58 & 2.60 & 2.48 & 2.44 & \\ + \\ + Carbon trimer & $1\,^1\Sigma_g^+ \ra 1\,^1\Delta_g$ + & exFCI & 5.27(1) & 5.21(0) & 5.22(4) & 5.23(5) & \\ + & $\pi,\pi \ra \si,\si$ + & CCSDTQ & 5.35 & 5.31 & & & \\ + & & CCSDT & 5.85 & 5.82 & 5.90 & 5.92 & \\ + & & CC3($\%T_1$)& 6.65(0\%) & 6.65(0\%) & 6.68(1\%) & 6.66(1\%) & \\ + & & CASPT2 & 5.13 & 5.06 & 5.08 & 5.08 & \\ + & & PC-NEVPT2 & 5.26 & 5.24 & 5.25 & 5.26 & \\ + & & SC-NEVPT2 & 5.21 & 5.19 & 5.21 & 5.22 & \\ + \\ + & $1\,^1\Sigma_g^+ \ra 2\,^1\Sigma_g^+$ + & exFCI & 5.93(1) & 5.88(0) & 5.91(2) & 5.86(1) & \\ + & $\pi,\pi \ra \si,\si$ + & CCSDTQ & 6.02 & 6.00 & & & \\ + & & CCSDT & 6.52 & 6.49 & 6.57 & 6.58 & \\ + & & CC3($\%T_1$)& 7.20(1\%) & 7.20(1\%) & 7.24(1\%) & 7.22(1\%) & \\ + & & CASPT2 & 5.86 & 5.81 & 5.82 & 5.82 & \\ + & & PC-NEVPT2 & 5.97 & 5.97 & 5.99 & 5.99 & \\ + & & SC-NEVPT2 & 5.98 & 5.97 & 5.99 & 6.00 & \\ + \\ + Ethylene & $1\,^1A_g \ra 2\,^1A_g$ + & exFCI & 13.38(6) & 13.07(1) & 12.92(6) & & 12.15$^j$ \\ + & $\pi,\pi \ra \pis,\pis$ + & CCSDTQP & 13.39 & & & & \\ + & & CCSDTQ & 13.39 & 13.07 & & & \\ + & & CCSDT & 13.50 & 13.20 & & & \\ + & & CC3($\%T_1$)& 13.82(4\%) & 13.57(15\%) & 13.42(20\%) & 13.06(61\%) & \\ + & & CASPT2 & 13.49 & 13.23 & 13.17 & 13.17 & \\ + & & MS-CASPT2 & 13.51 & 13.26 & 13.21 & 13.21 & \\ + & & XMS-CASPT2 & 13.50 & 13.25 & 13.20 & 13.20 & \\ + & & PC-NEVPT2 & 14.35 & 13.42 & 13.11 & 13.04 & \\ + & & SC-NEVPT2 & 13.57 & 13.33 & 13.26 & 13.26 & \\ + \\ + Formaldehyde & $1\,^1A_1 \ra 3\,^1A_1$ + & exFCI & 10.86(1) & 10.45(1) & 10.35(3) & & 9.82$^c$ \\ + & $n,n \ra \pis,\pis$ + & CCSDTQP & 10.86 & & & & \\ + & & CCSDTQ & 10.87 & 10.44 & & & \\ + & & CCSDT & 11.10 & 10.78 & 10.79 & 10.80 & \\ + & & CC3($\%T_1$)& 11.49(5\%) & 11.22(4\%) & 11.20(5\%) & 11.19(34\%) & \\ + & & CASPT2 & 10.80 & 10.38 & 10.27 & 10.26 & \\ + & & MS-CASPT2 & 10.86 & 10.45 & 10.35 & 10.34 & \\ + & & XMS-CASPT2 & 10.87 & 10.47 & 10.36 & 10.34 & \\ + & & PC-NEVPT2 & 10.84 & 10.37 & 10.26 & 10.25 & \\ + & & SC-NEVPT2 & 10.87 & 10.40 & 10.30 & 10.29 & \\ + \\ + Glyoxal & $1\,^1A_g \ra 2\,^1A_g$ + & exFCI & 5.60(1) & 5.48(0) & & & 5.66$^k$ \\ + & $n,n \ra \pis,\pis$ + & CCSDT & 6.24 & 6.22 & 6.35 & & \\ + & & CC3($\%T_1$)& 6.74(0\%) & 6.70(1\%) & 6.76(1\%) & 6.76(1\%) & \\ + & & CASPT2 & 5.58 & 5.47 & 5.42 & 5.43 & \\ + & & PC-NEVPT2 & 5.66 & 5.56 & 5.52 & 5.52 & \\ + & & SC-NEVPT2 & 5.68 & 5.58 & 5.55 & 5.55 & \\ + \\ + Hexatriene & $1\,^1A_g \ra 2\,^1A_g$ + & CC3($\%T_1$)& 5.78(65\%) & 5.77(67\%) & & & 5.58$^g$ \\ + & $\pi,\pi\ra \pis,\pis$ + & CCSDT & 5.64 & & & & \\ + & & CASPT2 & 5.62 & 5.61 & 5.58 & 5.58 & \\ + & & PC-NEVPT2 & 5.67 & 5.66 & 5.64 & 5.64 & \\ + & & SC-NEVPT2 & 5.70 & 5.69 & 5.67 & 5.67 & \\ + \\ + Nitrosomethane & $1\,^1A^\prime \ra 2\,^1A^\prime$ + & exFCI & 4.86(1) & 4.84(2) & 4.76(4) & & 4.72$^l$ \\ + & $n,n \ra \pis,\pis$ + & CCSDT & 5.26 & 5.26 & 5.29 & & \\ + & & CC3($\%T_1$)& 5.73(2\%) & 5.75(4\%) & 5.76(3\%) & 5.74(2\%) & \\ + & & CASPT2 & 4.93 & 4.88 & 4.79 & 4.78 & \\ + & & PC-NEVPT2 & 4.92 & 4.88 & 4.79 & 4.78 & \\ + & & SC-NEVPT2 & 4.94 & 4.90 & 4.81 & 4.80 & \\ + \\ + Nitroxyl & $1\,^1A^\prime \ra 2\,^1A^\prime$ + & exFCI & 4.51(0) & 4.40(1) & 4.33(0) & 4.32(0) & \\ + & $n,n \ra \pis,\pis$ + & CCSDTQP & 4.51 & & & & \\ + & & CCSDTQ & 4.54 & 4.42 & & & \\ + & & CCSDT & 4.81 & 4.76 & 4.79 & 4.80 & \\ + & & CC3($\%T_1$)& 5.28(0\%) & 5.25(0\%) & 5.26(0\%) & 5.23(0\%) & \\ + & & CASPT2 & 4.55 & 4.46 & 4.36 & 4.34 & \\ + & & PC-NEVPT2 & 4.56 & 4.46 & 4.37 & 4.35 & \\ + & & SC-NEVPT2 & 4.58 & 4.48 & 4.40 & 4.38 & \\ + \\ + Pyrazine & $1\,^1A_g \ra 2\,^1A_g$ + & CC3($\%T_1$)& 9.27(7\%) & 9.17(28\%) & 9.17(12\%) & & \\ + & $n,n \ra \pis,\pis$ + & CASPT2 & 8.06 & 7.91 & 7.81 & 7.80 & \\ + & & PC-NEVPT2 & 8.25 & 8.12 & 8.04 & 8.04 & \\ + & & SC-NEVPT2 & 8.27 & 8.15 & 8.07 & 8.07 & \\ + \\ + & $1\,^1A_g \ra 3\,^1A_g$ + & CC3($\%T_1$)& 8.88(73\%) & 8.77(72\%) & 8.69(71\%) & & \\ + & $\pi,\pi \ra \pis,\pis$ + & CASPT2 & 8.91 & 8.85 & 8.77 & 8.77 & \\ + & & PC-NEVPT2 & 9.12 & 9.07 & 9.00 & 9.00 & \\ + & & SC-NEVPT2 & 9.16 & 9.12 & 9.05 & 9.05 & \\ + \\ + Tetrazine & $1\,^1A_g \ra 2\,^1A_g$ + & CCSDT & 5.86 & 5.86 & & & 4.66$^m$ \\ + & $n,n \ra \pis,\pis$ + & CC3($\%T_1$)& 6.22(1\%) & 6.22(1\%) & 6.21(1\%) & 6.19(1\%) & \\ + & & CASPT2 & 4.86 & 4.79 & 4.69 & 4.68 & \\ + & & PC-NEVPT2 & 4.75 & 4.70 & 4.61 & 4.60 & \\ + & & SC-NEVPT2 & 4.82 & 4.78 & 4.69 & 4.68 & \\ + \\ + & $1\,^1A_g \ra 1\,^1B_{3g}$ + & CC3($\%T_1$)& 7.64(0\%) & 7.62(2\%) & 7.62(1\%) & 7.60(1\%) & 5.76$^n$,6.01$^m$ \\ + & $n,n \ra \pis_1,\pis_2$ + & CASPT2 & 6.00 & 5.95 & 5.85 & 5.85 & \\ + & & PC-NEVPT2 & 6.25 & 6.22 & 6.15 & 6.14 & \\ + & & SC-NEVPT2 & 6.30 & 6.27 & 6.20 & 6.20 & \\ + \\ + & $1\,^1A_g \ra 1\,^3B_{3g}$ + & CC3($\%T_1$)& 7.35(5\%) & 7.33(5\%) & 7.35(6\%) & 7.34(6\%) & 5.50$^o$ \\ + & $n,n \ra \pis_1,\pis_2$ + & CASPT2 & 5.54 & 5.47 & 5.39 & 5.39 & \\ + & & PC-NEVPT2 & 5.63 & 5.58 & 5.51 & 5.51 & \\ + & & SC-NEVPT2 & 5.69 & 5.64 & 5.57 & 5.57 & \\ +\end{tabular} \ No newline at end of file From f1f51a7c624e50602cbe387141bcadc52767bb37 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Sat, 28 Mar 2020 13:21:47 +0100 Subject: [PATCH 14/25] Add prefix support --- tools/datafileBuilder.py | 6 +++--- tools/lib/data.py | 4 +++- 2 files changed, 6 insertions(+), 4 deletions(-) diff --git a/tools/datafileBuilder.py b/tools/datafileBuilder.py index 1c8340ac..e5eb2ccf 100755 --- a/tools/datafileBuilder.py +++ b/tools/datafileBuilder.py @@ -13,8 +13,8 @@ parser = argparse.ArgumentParser() parser.add_argument('--file', type=argparse.FileType('r')) parser.add_argument('--defaultType', type=str, choices=[t.name for t in list(dataType)]) parser.add_argument('--format',type=str, choices=[t.name for t in list(Format)],default=Format.LINE.name) -parser.add_argument('--debug', action='store_true', help='Debug mode' -) +parser.add_argument('--debug', action='store_true', help='Debug mode') +parser.add_argument('--prefix',type=str,default=None) args = parser.parse_args() print(args) lines=args.file.readlines() @@ -29,4 +29,4 @@ if not datapath.exists(): datapath.mkdir() datalst=dataFileBase.readFromTable(dat,format=Format[args.format],default=dataType[args.defaultType],commands=commands) for data in datalst: - data.toFile(datapath) \ No newline at end of file + data.toFile(datapath,args.prefix) \ No newline at end of file diff --git a/tools/lib/data.py b/tools/lib/data.py index df5afa64..0812bab7 100644 --- a/tools/lib/data.py +++ b/tools/lib/data.py @@ -238,13 +238,15 @@ class dataFileBase(object): dic["DOI"]="" if self.DOI is None else self.DOI return dic - def toFile(self,datadir): + def toFile(self,datadir,prefix=None): subpath=datadir/self.GetFileType().name.lower() if not subpath.exists(): subpath.mkdir() fileNameComp=[self.molecule.lower().replace(" ","_"),self.method.name] if self.method.basis: fileNameComp.append(self.method.basis) + if prefix: + fileNameComp.append(prefix) fileName="_".join(fileNameComp)+".dat" file=subpath/fileName if not file.exists(): From 5db9a8d640644f2390758aa1c096b86c71eccae6 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Sat, 28 Mar 2020 13:23:46 +0100 Subject: [PATCH 15/25] Use "double" prefix to prevent same file names for datafiles --- ...(d).dat => acrolein_CASPT2_6-31+G(d)_double.dat} | 0 ...Z.dat => acrolein_CASPT2_aug-cc-pVDZ_double.dat} | 0 ...Z.dat => acrolein_CASPT2_aug-cc-pVQZ_double.dat} | 0 ...Z.dat => acrolein_CASPT2_aug-cc-pVTZ_double.dat} | 0 static/data/abs/acrolein_CC3_6-31+G(d)_double.dat | 11 +++++++++++ static/data/abs/acrolein_CC3_aug-cc-pVDZ_double.dat | 11 +++++++++++ static/data/abs/acrolein_CC3_aug-cc-pVTZ_double.dat | 11 +++++++++++ ....dat => acrolein_MS-CASPT2_6-31+G(d)_double.dat} | 0 ...at => acrolein_MS-CASPT2_aug-cc-pVDZ_double.dat} | 0 ...at => acrolein_MS-CASPT2_aug-cc-pVQZ_double.dat} | 0 ...at => acrolein_MS-CASPT2_aug-cc-pVTZ_double.dat} | 0 ....dat => acrolein_PC-NEVPT2_6-31+G(d)_double.dat} | 0 ...at => acrolein_PC-NEVPT2_aug-cc-pVDZ_double.dat} | 0 ...at => acrolein_PC-NEVPT2_aug-cc-pVQZ_double.dat} | 0 ...at => acrolein_PC-NEVPT2_aug-cc-pVTZ_double.dat} | 0 ....dat => acrolein_SC-NEVPT2_6-31+G(d)_double.dat} | 0 ...at => acrolein_SC-NEVPT2_aug-cc-pVDZ_double.dat} | 0 ...at => acrolein_SC-NEVPT2_aug-cc-pVQZ_double.dat} | 0 ...at => acrolein_SC-NEVPT2_aug-cc-pVTZ_double.dat} | 0 ...dat => acrolein_XMS-CASPT2_6-31+G(d)_double.dat} | 0 ...t => acrolein_XMS-CASPT2_aug-cc-pVDZ_double.dat} | 0 ...t => acrolein_XMS-CASPT2_aug-cc-pVQZ_double.dat} | 0 ...t => acrolein_XMS-CASPT2_aug-cc-pVTZ_double.dat} | 0 ...G(d).dat => acrolein_exFCI_6-31+G(d)_double.dat} | 0 static/data/abs/acrolein_exFCI_double.dat | 12 ++++++++++++ ...G(d).dat => benzene_CASPT2_6-31+G(d)_double.dat} | 0 ...DZ.dat => benzene_CASPT2_aug-cc-pVDZ_double.dat} | 0 ...QZ.dat => benzene_CASPT2_aug-cc-pVQZ_double.dat} | 0 ...TZ.dat => benzene_CASPT2_aug-cc-pVTZ_double.dat} | 0 static/data/abs/benzene_CASPT2_double.dat | 11 +++++++++++ static/data/abs/benzene_CC3_6-31+G(d)_double.dat | 11 +++++++++++ static/data/abs/benzene_CC3_aug-cc-pVDZ_double.dat | 11 +++++++++++ static/data/abs/benzene_CC3_aug-cc-pVTZ_double.dat | 11 +++++++++++ static/data/abs/benzene_CCSDT_6-31+G(d)_double.dat | 11 +++++++++++ .../data/abs/benzene_CCSDT_aug-cc-pVDZ_double.dat | 11 +++++++++++ ...).dat => benzene_MS-CASPT2_6-31+G(d)_double.dat} | 0 ...dat => benzene_MS-CASPT2_aug-cc-pVDZ_double.dat} | 0 ...dat => benzene_MS-CASPT2_aug-cc-pVQZ_double.dat} | 0 ...dat => benzene_MS-CASPT2_aug-cc-pVTZ_double.dat} | 0 ...).dat => benzene_PC-NEVPT2_6-31+G(d)_double.dat} | 0 ...dat => benzene_PC-NEVPT2_aug-cc-pVDZ_double.dat} | 0 ...dat => benzene_PC-NEVPT2_aug-cc-pVQZ_double.dat} | 0 ...dat => benzene_PC-NEVPT2_aug-cc-pVTZ_double.dat} | 0 ...).dat => benzene_SC-NEVPT2_6-31+G(d)_double.dat} | 0 ...dat => benzene_SC-NEVPT2_aug-cc-pVDZ_double.dat} | 0 ...dat => benzene_SC-NEVPT2_aug-cc-pVQZ_double.dat} | 0 ...dat => benzene_SC-NEVPT2_aug-cc-pVTZ_double.dat} | 0 ....dat => benzene_XMS-CASPT2_6-31+G(d)_double.dat} | 0 ...at => benzene_XMS-CASPT2_aug-cc-pVDZ_double.dat} | 0 ...at => benzene_XMS-CASPT2_aug-cc-pVQZ_double.dat} | 0 ...at => benzene_XMS-CASPT2_aug-cc-pVTZ_double.dat} | 0 ...+G(d).dat => benzene_exFCI_6-31+G(d)_double.dat} | 0 ...VDZ.dat => benzene_exFCI_aug-cc-pVDZ_double.dat} | 0 ...VQZ.dat => benzene_exFCI_aug-cc-pVQZ_double.dat} | 0 ...VTZ.dat => benzene_exFCI_aug-cc-pVTZ_double.dat} | 0 static/data/abs/benzene_exFCI_double.dat | 12 ++++++++++++ ...d).dat => beryllium_CASPT2_6-31+G(d)_double.dat} | 0 ....dat => beryllium_CASPT2_aug-cc-pVDZ_double.dat} | 0 ....dat => beryllium_CASPT2_aug-cc-pVQZ_double.dat} | 0 ....dat => beryllium_CASPT2_aug-cc-pVTZ_double.dat} | 0 ...+G(d).dat => beryllium_CC3_6-31+G(d)_double.dat} | 0 ...VDZ.dat => beryllium_CC3_aug-cc-pVDZ_double.dat} | 0 ...VQZ.dat => beryllium_CC3_aug-cc-pVQZ_double.dat} | 0 ...VTZ.dat => beryllium_CC3_aug-cc-pVTZ_double.dat} | 0 ...d).dat => beryllium_CCSDTQ_6-31+G(d)_double.dat} | 0 ....dat => beryllium_CCSDTQ_aug-cc-pVDZ_double.dat} | 0 ....dat => beryllium_CCSDTQ_aug-cc-pVQZ_double.dat} | 0 ....dat => beryllium_CCSDTQ_aug-cc-pVTZ_double.dat} | 0 ...(d).dat => beryllium_CCSDT_6-31+G(d)_double.dat} | 0 ...Z.dat => beryllium_CCSDT_aug-cc-pVDZ_double.dat} | 0 ...Z.dat => beryllium_CCSDT_aug-cc-pVQZ_double.dat} | 0 ...Z.dat => beryllium_CCSDT_aug-cc-pVTZ_double.dat} | 0 ...d).dat => beryllium_NEVPT2_6-31+G(d)_double.dat} | 0 ....dat => beryllium_NEVPT2_aug-cc-pVDZ_double.dat} | 0 ....dat => beryllium_NEVPT2_aug-cc-pVQZ_double.dat} | 0 ....dat => beryllium_NEVPT2_aug-cc-pVTZ_double.dat} | 0 ...(d).dat => beryllium_exFCI_6-31+G(d)_double.dat} | 0 ...Z.dat => beryllium_exFCI_aug-cc-pVDZ_double.dat} | 0 ...Z.dat => beryllium_exFCI_aug-cc-pVQZ_double.dat} | 0 ...Z.dat => beryllium_exFCI_aug-cc-pVTZ_double.dat} | 0 static/data/abs/beryllium_exFCI_double.dat | 12 ++++++++++++ ...d).dat => butadiene_CASPT2_6-31+G(d)_double.dat} | 0 ....dat => butadiene_CASPT2_aug-cc-pVDZ_double.dat} | 0 ....dat => butadiene_CASPT2_aug-cc-pVQZ_double.dat} | 0 ....dat => butadiene_CASPT2_aug-cc-pVTZ_double.dat} | 0 static/data/abs/butadiene_CC3_6-31+G(d)_double.dat | 11 +++++++++++ .../data/abs/butadiene_CC3_aug-cc-pVDZ_double.dat | 11 +++++++++++ ...VQZ.dat => butadiene_CC3_aug-cc-pVQZ_double.dat} | 0 .../data/abs/butadiene_CC3_aug-cc-pVTZ_double.dat | 11 +++++++++++ .../data/abs/butadiene_CCSDT_6-31+G(d)_double.dat | 11 +++++++++++ .../data/abs/butadiene_CCSDT_aug-cc-pVDZ_double.dat | 11 +++++++++++ ...dat => butadiene_PC-NEVPT2_6-31+G(d)_double.dat} | 0 ...t => butadiene_PC-NEVPT2_aug-cc-pVDZ_double.dat} | 0 ...t => butadiene_PC-NEVPT2_aug-cc-pVQZ_double.dat} | 0 ...t => butadiene_PC-NEVPT2_aug-cc-pVTZ_double.dat} | 0 ...dat => butadiene_SC-NEVPT2_6-31+G(d)_double.dat} | 0 ...t => butadiene_SC-NEVPT2_aug-cc-pVDZ_double.dat} | 0 ...t => butadiene_SC-NEVPT2_aug-cc-pVQZ_double.dat} | 0 ...t => butadiene_SC-NEVPT2_aug-cc-pVTZ_double.dat} | 0 ...(d).dat => butadiene_exFCI_6-31+G(d)_double.dat} | 0 ...Z.dat => butadiene_exFCI_aug-cc-pVDZ_double.dat} | 0 ...Z.dat => butadiene_exFCI_aug-cc-pVQZ_double.dat} | 0 ...Z.dat => butadiene_exFCI_aug-cc-pVTZ_double.dat} | 0 static/data/abs/butadiene_exFCI_double.dat | 12 ++++++++++++ ...dat => carbon_dimer_CASPT2_6-31+G(d)_double.dat} | 0 ...t => carbon_dimer_CASPT2_aug-cc-pVDZ_double.dat} | 0 ...t => carbon_dimer_CASPT2_aug-cc-pVQZ_double.dat} | 0 ...t => carbon_dimer_CASPT2_aug-cc-pVTZ_double.dat} | 0 ...d).dat => carbon_dimer_CC3_6-31+G(d)_double.dat} | 0 ....dat => carbon_dimer_CC3_aug-cc-pVDZ_double.dat} | 0 ....dat => carbon_dimer_CC3_aug-cc-pVQZ_double.dat} | 0 ....dat => carbon_dimer_CC3_aug-cc-pVTZ_double.dat} | 0 ...at => carbon_dimer_CCSDTQP_6-31+G(d)_double.dat} | 0 ... => carbon_dimer_CCSDTQP_aug-cc-pVDZ_double.dat} | 0 ...dat => carbon_dimer_CCSDTQ_6-31+G(d)_double.dat} | 0 ...t => carbon_dimer_CCSDTQ_aug-cc-pVDZ_double.dat} | 0 ...t => carbon_dimer_CCSDTQ_aug-cc-pVTZ_double.dat} | 0 ....dat => carbon_dimer_CCSDT_6-31+G(d)_double.dat} | 0 ...at => carbon_dimer_CCSDT_aug-cc-pVDZ_double.dat} | 0 ...at => carbon_dimer_CCSDT_aug-cc-pVQZ_double.dat} | 0 ...at => carbon_dimer_CCSDT_aug-cc-pVTZ_double.dat} | 0 ... => carbon_dimer_PC-NEVPT2_6-31+G(d)_double.dat} | 0 ...> carbon_dimer_PC-NEVPT2_aug-cc-pVDZ_double.dat} | 0 ...> carbon_dimer_PC-NEVPT2_aug-cc-pVQZ_double.dat} | 0 ...> carbon_dimer_PC-NEVPT2_aug-cc-pVTZ_double.dat} | 0 ... => carbon_dimer_SC-NEVPT2_6-31+G(d)_double.dat} | 0 ...> carbon_dimer_SC-NEVPT2_aug-cc-pVDZ_double.dat} | 0 ...> carbon_dimer_SC-NEVPT2_aug-cc-pVQZ_double.dat} | 0 ...> carbon_dimer_SC-NEVPT2_aug-cc-pVTZ_double.dat} | 0 ....dat => carbon_dimer_exFCI_6-31+G(d)_double.dat} | 0 ...at => carbon_dimer_exFCI_aug-cc-pVDZ_double.dat} | 0 ...at => carbon_dimer_exFCI_aug-cc-pVQZ_double.dat} | 0 ...at => carbon_dimer_exFCI_aug-cc-pVTZ_double.dat} | 0 static/data/abs/carbon_dimer_exFCI_double.dat | 12 ++++++++++++ ...at => carbon_trimer_CASPT2_6-31+G(d)_double.dat} | 0 ... => carbon_trimer_CASPT2_aug-cc-pVDZ_double.dat} | 0 ... => carbon_trimer_CASPT2_aug-cc-pVQZ_double.dat} | 0 ... => carbon_trimer_CASPT2_aug-cc-pVTZ_double.dat} | 0 ...).dat => carbon_trimer_CC3_6-31+G(d)_double.dat} | 0 ...dat => carbon_trimer_CC3_aug-cc-pVDZ_double.dat} | 0 ...dat => carbon_trimer_CC3_aug-cc-pVQZ_double.dat} | 0 ...dat => carbon_trimer_CC3_aug-cc-pVTZ_double.dat} | 0 ...at => carbon_trimer_CCSDTQ_6-31+G(d)_double.dat} | 0 ... => carbon_trimer_CCSDTQ_aug-cc-pVDZ_double.dat} | 0 ...dat => carbon_trimer_CCSDT_6-31+G(d)_double.dat} | 0 ...t => carbon_trimer_CCSDT_aug-cc-pVDZ_double.dat} | 0 ...t => carbon_trimer_CCSDT_aug-cc-pVQZ_double.dat} | 0 ...t => carbon_trimer_CCSDT_aug-cc-pVTZ_double.dat} | 0 ...=> carbon_trimer_PC-NEVPT2_6-31+G(d)_double.dat} | 0 ... carbon_trimer_PC-NEVPT2_aug-cc-pVDZ_double.dat} | 0 ... carbon_trimer_PC-NEVPT2_aug-cc-pVQZ_double.dat} | 0 ... carbon_trimer_PC-NEVPT2_aug-cc-pVTZ_double.dat} | 0 ...=> carbon_trimer_SC-NEVPT2_6-31+G(d)_double.dat} | 0 ... carbon_trimer_SC-NEVPT2_aug-cc-pVDZ_double.dat} | 0 ... carbon_trimer_SC-NEVPT2_aug-cc-pVQZ_double.dat} | 0 ... carbon_trimer_SC-NEVPT2_aug-cc-pVTZ_double.dat} | 0 ...dat => carbon_trimer_exFCI_6-31+G(d)_double.dat} | 0 ...t => carbon_trimer_exFCI_aug-cc-pVDZ_double.dat} | 0 ...t => carbon_trimer_exFCI_aug-cc-pVQZ_double.dat} | 0 ...t => carbon_trimer_exFCI_aug-cc-pVTZ_double.dat} | 0 static/data/abs/carbon_trimer_exFCI_double.dat | 11 +++++++++++ ...(d).dat => ethylene_CASPT2_6-31+G(d)_double.dat} | 0 ...Z.dat => ethylene_CASPT2_aug-cc-pVDZ_double.dat} | 0 ...Z.dat => ethylene_CASPT2_aug-cc-pVQZ_double.dat} | 0 ...Z.dat => ethylene_CASPT2_aug-cc-pVTZ_double.dat} | 0 static/data/abs/ethylene_CC3_6-31+G(d)_double.dat | 11 +++++++++++ static/data/abs/ethylene_CC3_aug-cc-pVDZ_double.dat | 11 +++++++++++ ...pVQZ.dat => ethylene_CC3_aug-cc-pVQZ_double.dat} | 0 static/data/abs/ethylene_CC3_aug-cc-pVTZ_double.dat | 11 +++++++++++ ...d).dat => ethylene_CCSDTQP_6-31+G(d)_double.dat} | 0 .../data/abs/ethylene_CCSDTQ_6-31+G(d)_double.dat | 11 +++++++++++ .../data/abs/ethylene_CCSDTQ_aug-cc-pVDZ_double.dat | 11 +++++++++++ static/data/abs/ethylene_CCSDT_6-31+G(d)_double.dat | 11 +++++++++++ .../data/abs/ethylene_CCSDT_aug-cc-pVDZ_double.dat | 11 +++++++++++ ....dat => ethylene_MS-CASPT2_6-31+G(d)_double.dat} | 0 ...at => ethylene_MS-CASPT2_aug-cc-pVDZ_double.dat} | 0 ...at => ethylene_MS-CASPT2_aug-cc-pVQZ_double.dat} | 0 ...at => ethylene_MS-CASPT2_aug-cc-pVTZ_double.dat} | 0 ....dat => ethylene_PC-NEVPT2_6-31+G(d)_double.dat} | 0 ...at => ethylene_PC-NEVPT2_aug-cc-pVDZ_double.dat} | 0 ...at => ethylene_PC-NEVPT2_aug-cc-pVQZ_double.dat} | 0 ...at => ethylene_PC-NEVPT2_aug-cc-pVTZ_double.dat} | 0 ....dat => ethylene_SC-NEVPT2_6-31+G(d)_double.dat} | 0 ...at => ethylene_SC-NEVPT2_aug-cc-pVDZ_double.dat} | 0 ...at => ethylene_SC-NEVPT2_aug-cc-pVQZ_double.dat} | 0 ...at => ethylene_SC-NEVPT2_aug-cc-pVTZ_double.dat} | 0 ...dat => ethylene_XMS-CASPT2_6-31+G(d)_double.dat} | 0 ...t => ethylene_XMS-CASPT2_aug-cc-pVDZ_double.dat} | 0 ...t => ethylene_XMS-CASPT2_aug-cc-pVQZ_double.dat} | 0 ...t => ethylene_XMS-CASPT2_aug-cc-pVTZ_double.dat} | 0 ...G(d).dat => ethylene_exFCI_6-31+G(d)_double.dat} | 0 .../data/abs/ethylene_exFCI_aug-cc-pVDZ_double.dat | 12 ++++++++++++ .../data/abs/ethylene_exFCI_aug-cc-pVTZ_double.dat | 12 ++++++++++++ static/data/abs/ethylene_exFCI_double.dat | 12 ++++++++++++ ...dat => formaldehyde_CASPT2_6-31+G(d)_double.dat} | 0 ...t => formaldehyde_CASPT2_aug-cc-pVDZ_double.dat} | 0 ...t => formaldehyde_CASPT2_aug-cc-pVQZ_double.dat} | 0 ...t => formaldehyde_CASPT2_aug-cc-pVTZ_double.dat} | 0 .../data/abs/formaldehyde_CC3_6-31+G(d)_double.dat | 11 +++++++++++ .../abs/formaldehyde_CC3_aug-cc-pVDZ_double.dat | 11 +++++++++++ ....dat => formaldehyde_CC3_aug-cc-pVQZ_double.dat} | 0 .../abs/formaldehyde_CC3_aug-cc-pVTZ_double.dat | 11 +++++++++++ ...at => formaldehyde_CCSDTQP_6-31+G(d)_double.dat} | 0 .../abs/formaldehyde_CCSDTQ_6-31+G(d)_double.dat | 11 +++++++++++ .../abs/formaldehyde_CCSDTQ_aug-cc-pVDZ_double.dat | 11 +++++++++++ .../abs/formaldehyde_CCSDT_6-31+G(d)_double.dat | 11 +++++++++++ .../abs/formaldehyde_CCSDT_aug-cc-pVDZ_double.dat | 11 +++++++++++ ...at => formaldehyde_CCSDT_aug-cc-pVQZ_double.dat} | 0 .../abs/formaldehyde_CCSDT_aug-cc-pVTZ_double.dat | 11 +++++++++++ ... => formaldehyde_MS-CASPT2_6-31+G(d)_double.dat} | 0 ...> formaldehyde_MS-CASPT2_aug-cc-pVDZ_double.dat} | 0 ...> formaldehyde_MS-CASPT2_aug-cc-pVQZ_double.dat} | 0 ...> formaldehyde_MS-CASPT2_aug-cc-pVTZ_double.dat} | 0 ... => formaldehyde_PC-NEVPT2_6-31+G(d)_double.dat} | 0 ...> formaldehyde_PC-NEVPT2_aug-cc-pVDZ_double.dat} | 0 ...> formaldehyde_PC-NEVPT2_aug-cc-pVQZ_double.dat} | 0 ...> formaldehyde_PC-NEVPT2_aug-cc-pVTZ_double.dat} | 0 ... => formaldehyde_SC-NEVPT2_6-31+G(d)_double.dat} | 0 ...> formaldehyde_SC-NEVPT2_aug-cc-pVDZ_double.dat} | 0 ...> formaldehyde_SC-NEVPT2_aug-cc-pVQZ_double.dat} | 0 ...> formaldehyde_SC-NEVPT2_aug-cc-pVTZ_double.dat} | 0 ...=> formaldehyde_XMS-CASPT2_6-31+G(d)_double.dat} | 0 ... formaldehyde_XMS-CASPT2_aug-cc-pVDZ_double.dat} | 0 ... formaldehyde_XMS-CASPT2_aug-cc-pVQZ_double.dat} | 0 ... formaldehyde_XMS-CASPT2_aug-cc-pVTZ_double.dat} | 0 ....dat => formaldehyde_exFCI_6-31+G(d)_double.dat} | 0 .../abs/formaldehyde_exFCI_aug-cc-pVDZ_double.dat | 12 ++++++++++++ .../abs/formaldehyde_exFCI_aug-cc-pVTZ_double.dat | 11 +++++++++++ static/data/abs/formaldehyde_exFCI_double.dat | 12 ++++++++++++ ...G(d).dat => glyoxal_CASPT2_6-31+G(d)_double.dat} | 0 ...DZ.dat => glyoxal_CASPT2_aug-cc-pVDZ_double.dat} | 0 ...QZ.dat => glyoxal_CASPT2_aug-cc-pVQZ_double.dat} | 0 ...TZ.dat => glyoxal_CASPT2_aug-cc-pVTZ_double.dat} | 0 static/data/abs/glyoxal_CC3_6-31+G(d)_double.dat | 12 ++++++++++++ static/data/abs/glyoxal_CC3_aug-cc-pVDZ_double.dat | 12 ++++++++++++ ...-pVQZ.dat => glyoxal_CC3_aug-cc-pVQZ_double.dat} | 0 static/data/abs/glyoxal_CC3_aug-cc-pVTZ_double.dat | 11 +++++++++++ static/data/abs/glyoxal_CC3_double.dat | 11 +++++++++++ static/data/abs/glyoxal_CCSDT_6-31+G(d)_double.dat | 11 +++++++++++ .../data/abs/glyoxal_CCSDT_aug-cc-pVDZ_double.dat | 11 +++++++++++ .../data/abs/glyoxal_CCSDT_aug-cc-pVTZ_double.dat | 11 +++++++++++ ...).dat => glyoxal_PC-NEVPT2_6-31+G(d)_double.dat} | 0 ...dat => glyoxal_PC-NEVPT2_aug-cc-pVDZ_double.dat} | 0 ...dat => glyoxal_PC-NEVPT2_aug-cc-pVQZ_double.dat} | 0 ...dat => glyoxal_PC-NEVPT2_aug-cc-pVTZ_double.dat} | 0 ...).dat => glyoxal_SC-NEVPT2_6-31+G(d)_double.dat} | 0 ...dat => glyoxal_SC-NEVPT2_aug-cc-pVDZ_double.dat} | 0 ...dat => glyoxal_SC-NEVPT2_aug-cc-pVQZ_double.dat} | 0 ...dat => glyoxal_SC-NEVPT2_aug-cc-pVTZ_double.dat} | 0 ...+G(d).dat => glyoxal_exFCI_6-31+G(d)_double.dat} | 0 ...VDZ.dat => glyoxal_exFCI_aug-cc-pVDZ_double.dat} | 0 static/data/abs/glyoxal_exFCI_double.dat | 11 +++++++++++ ...).dat => hexatriene_CASPT2_6-31+G(d)_double.dat} | 0 ...dat => hexatriene_CASPT2_aug-cc-pVDZ_double.dat} | 0 ...dat => hexatriene_CASPT2_aug-cc-pVQZ_double.dat} | 0 ...dat => hexatriene_CASPT2_aug-cc-pVTZ_double.dat} | 0 ...G(d).dat => hexatriene_CC3_6-31+G(d)_double.dat} | 0 ...DZ.dat => hexatriene_CC3_aug-cc-pVDZ_double.dat} | 0 static/data/abs/hexatriene_CC3_double.dat | 11 +++++++++++ ...d).dat => hexatriene_CCSDT_6-31+G(d)_double.dat} | 0 ...at => hexatriene_PC-NEVPT2_6-31+G(d)_double.dat} | 0 ... => hexatriene_PC-NEVPT2_aug-cc-pVDZ_double.dat} | 0 ... => hexatriene_PC-NEVPT2_aug-cc-pVQZ_double.dat} | 0 ... => hexatriene_PC-NEVPT2_aug-cc-pVTZ_double.dat} | 0 ...at => hexatriene_SC-NEVPT2_6-31+G(d)_double.dat} | 0 ... => hexatriene_SC-NEVPT2_aug-cc-pVDZ_double.dat} | 0 ... => hexatriene_SC-NEVPT2_aug-cc-pVQZ_double.dat} | 0 ... => hexatriene_SC-NEVPT2_aug-cc-pVTZ_double.dat} | 0 ...d).dat => hexatriene_exFCI_6-31+G(d)_double.dat} | 0 ....dat => hexatriene_exFCI_aug-cc-pVDZ_double.dat} | 0 ....dat => hexatriene_exFCI_aug-cc-pVTZ_double.dat} | 0 static/data/abs/hexatriene_exFCI_double.dat | 11 +++++++++++ ...t => nitrosomethane_CASPT2_6-31+G(d)_double.dat} | 0 ...=> nitrosomethane_CASPT2_aug-cc-pVDZ_double.dat} | 0 ...=> nitrosomethane_CASPT2_aug-cc-pVQZ_double.dat} | 0 ...=> nitrosomethane_CASPT2_aug-cc-pVTZ_double.dat} | 0 .../abs/nitrosomethane_CC3_6-31+G(d)_double.dat | 11 +++++++++++ .../abs/nitrosomethane_CC3_aug-cc-pVDZ_double.dat | 11 +++++++++++ ...at => nitrosomethane_CC3_aug-cc-pVQZ_double.dat} | 0 .../abs/nitrosomethane_CC3_aug-cc-pVTZ_double.dat | 11 +++++++++++ .../abs/nitrosomethane_CCSDT_6-31+G(d)_double.dat | 11 +++++++++++ .../abs/nitrosomethane_CCSDT_aug-cc-pVDZ_double.dat | 11 +++++++++++ .../abs/nitrosomethane_CCSDT_aug-cc-pVTZ_double.dat | 11 +++++++++++ ...> nitrosomethane_PC-NEVPT2_6-31+G(d)_double.dat} | 0 ...nitrosomethane_PC-NEVPT2_aug-cc-pVDZ_double.dat} | 0 ...nitrosomethane_PC-NEVPT2_aug-cc-pVQZ_double.dat} | 0 ...nitrosomethane_PC-NEVPT2_aug-cc-pVTZ_double.dat} | 0 ...> nitrosomethane_SC-NEVPT2_6-31+G(d)_double.dat} | 0 ...nitrosomethane_SC-NEVPT2_aug-cc-pVDZ_double.dat} | 0 ...nitrosomethane_SC-NEVPT2_aug-cc-pVQZ_double.dat} | 0 ...nitrosomethane_SC-NEVPT2_aug-cc-pVTZ_double.dat} | 0 ...at => nitrosomethane_exFCI_6-31+G(d)_double.dat} | 0 .../abs/nitrosomethane_exFCI_aug-cc-pVDZ_double.dat | 12 ++++++++++++ ... => nitrosomethane_exFCI_aug-cc-pVQZ_double.dat} | 0 .../abs/nitrosomethane_exFCI_aug-cc-pVTZ_double.dat | 12 ++++++++++++ static/data/abs/nitrosomethane_exFCI_double.dat | 11 +++++++++++ ...(d).dat => nitroxyl_CASPT2_6-31+G(d)_double.dat} | 0 ...Z.dat => nitroxyl_CASPT2_aug-cc-pVDZ_double.dat} | 0 ...Z.dat => nitroxyl_CASPT2_aug-cc-pVQZ_double.dat} | 0 ...Z.dat => nitroxyl_CASPT2_aug-cc-pVTZ_double.dat} | 0 ...1+G(d).dat => nitroxyl_CC3_6-31+G(d)_double.dat} | 0 ...pVDZ.dat => nitroxyl_CC3_aug-cc-pVDZ_double.dat} | 0 ...pVQZ.dat => nitroxyl_CC3_aug-cc-pVQZ_double.dat} | 0 ...pVTZ.dat => nitroxyl_CC3_aug-cc-pVTZ_double.dat} | 0 ...d).dat => nitroxyl_CCSDTQP_6-31+G(d)_double.dat} | 0 ...(d).dat => nitroxyl_CCSDTQ_6-31+G(d)_double.dat} | 0 ...Z.dat => nitroxyl_CCSDTQ_aug-cc-pVDZ_double.dat} | 0 ...G(d).dat => nitroxyl_CCSDT_6-31+G(d)_double.dat} | 0 ...DZ.dat => nitroxyl_CCSDT_aug-cc-pVDZ_double.dat} | 0 ...QZ.dat => nitroxyl_CCSDT_aug-cc-pVQZ_double.dat} | 0 ...TZ.dat => nitroxyl_CCSDT_aug-cc-pVTZ_double.dat} | 0 ....dat => nitroxyl_PC-NEVPT2_6-31+G(d)_double.dat} | 0 ...at => nitroxyl_PC-NEVPT2_aug-cc-pVDZ_double.dat} | 0 ...at => nitroxyl_PC-NEVPT2_aug-cc-pVQZ_double.dat} | 0 ...at => nitroxyl_PC-NEVPT2_aug-cc-pVTZ_double.dat} | 0 ....dat => nitroxyl_SC-NEVPT2_6-31+G(d)_double.dat} | 0 ...at => nitroxyl_SC-NEVPT2_aug-cc-pVDZ_double.dat} | 0 ...at => nitroxyl_SC-NEVPT2_aug-cc-pVQZ_double.dat} | 0 ...at => nitroxyl_SC-NEVPT2_aug-cc-pVTZ_double.dat} | 0 ...G(d).dat => nitroxyl_exFCI_6-31+G(d)_double.dat} | 0 ...DZ.dat => nitroxyl_exFCI_aug-cc-pVDZ_double.dat} | 0 ...QZ.dat => nitroxyl_exFCI_aug-cc-pVQZ_double.dat} | 0 ...TZ.dat => nitroxyl_exFCI_aug-cc-pVTZ_double.dat} | 0 ...(d).dat => pyrazine_CASPT2_6-31+G(d)_double.dat} | 0 ...Z.dat => pyrazine_CASPT2_aug-cc-pVDZ_double.dat} | 0 ...Z.dat => pyrazine_CASPT2_aug-cc-pVQZ_double.dat} | 0 ...Z.dat => pyrazine_CASPT2_aug-cc-pVTZ_double.dat} | 0 static/data/abs/pyrazine_CC3_6-31+G(d)_double.dat | 12 ++++++++++++ static/data/abs/pyrazine_CC3_aug-cc-pVDZ_double.dat | 12 ++++++++++++ static/data/abs/pyrazine_CC3_aug-cc-pVTZ_double.dat | 12 ++++++++++++ static/data/abs/pyrazine_CCSDT_6-31+G(d)_double.dat | 11 +++++++++++ .../data/abs/pyrazine_CCSDT_aug-cc-pVDZ_double.dat | 11 +++++++++++ static/data/abs/pyrazine_CCSDT_double.dat | 11 +++++++++++ ....dat => pyrazine_PC-NEVPT2_6-31+G(d)_double.dat} | 0 ...at => pyrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat} | 0 ...at => pyrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat} | 0 ...at => pyrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat} | 0 ....dat => pyrazine_SC-NEVPT2_6-31+G(d)_double.dat} | 0 ...at => pyrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat} | 0 ...at => pyrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat} | 0 ...at => pyrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat} | 0 ...d).dat => tetrazine_CASPT2_6-31+G(d)_double.dat} | 0 ....dat => tetrazine_CASPT2_aug-cc-pVDZ_double.dat} | 0 ....dat => tetrazine_CASPT2_aug-cc-pVQZ_double.dat} | 0 ....dat => tetrazine_CASPT2_aug-cc-pVTZ_double.dat} | 0 static/data/abs/tetrazine_CC3_6-31+G(d)_double.dat | 13 +++++++++++++ .../data/abs/tetrazine_CC3_aug-cc-pVDZ_double.dat | 13 +++++++++++++ ...VQZ.dat => tetrazine_CC3_aug-cc-pVQZ_double.dat} | 0 .../data/abs/tetrazine_CC3_aug-cc-pVTZ_double.dat | 13 +++++++++++++ static/data/abs/tetrazine_CC3_double.dat | 12 ++++++++++++ .../data/abs/tetrazine_CCSDT_6-31+G(d)_double.dat | 11 +++++++++++ .../data/abs/tetrazine_CCSDT_aug-cc-pVDZ_double.dat | 11 +++++++++++ static/data/abs/tetrazine_CCSDT_double.dat | 11 +++++++++++ ...dat => tetrazine_PC-NEVPT2_6-31+G(d)_double.dat} | 0 ...t => tetrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat} | 0 ...t => tetrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat} | 0 ...t => tetrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat} | 0 ...dat => tetrazine_SC-NEVPT2_6-31+G(d)_double.dat} | 0 ...t => tetrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat} | 0 ...t => tetrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat} | 0 ...t => tetrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat} | 0 361 files changed, 827 insertions(+) rename static/data/abs/{acrolein_CASPT2_6-31+G(d).dat => acrolein_CASPT2_6-31+G(d)_double.dat} (100%) rename static/data/abs/{acrolein_CASPT2_aug-cc-pVDZ.dat => acrolein_CASPT2_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{acrolein_CASPT2_aug-cc-pVQZ.dat => acrolein_CASPT2_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{acrolein_CASPT2_aug-cc-pVTZ.dat => acrolein_CASPT2_aug-cc-pVTZ_double.dat} (100%) create mode 100644 static/data/abs/acrolein_CC3_6-31+G(d)_double.dat create mode 100644 static/data/abs/acrolein_CC3_aug-cc-pVDZ_double.dat create mode 100644 static/data/abs/acrolein_CC3_aug-cc-pVTZ_double.dat rename static/data/abs/{acrolein_MS-CASPT2_6-31+G(d).dat => acrolein_MS-CASPT2_6-31+G(d)_double.dat} (100%) rename static/data/abs/{acrolein_MS-CASPT2_aug-cc-pVDZ.dat => acrolein_MS-CASPT2_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{acrolein_MS-CASPT2_aug-cc-pVQZ.dat => acrolein_MS-CASPT2_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{acrolein_MS-CASPT2_aug-cc-pVTZ.dat => acrolein_MS-CASPT2_aug-cc-pVTZ_double.dat} (100%) rename static/data/abs/{acrolein_PC-NEVPT2_6-31+G(d).dat => acrolein_PC-NEVPT2_6-31+G(d)_double.dat} (100%) rename static/data/abs/{acrolein_PC-NEVPT2_aug-cc-pVDZ.dat => acrolein_PC-NEVPT2_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{acrolein_PC-NEVPT2_aug-cc-pVQZ.dat => acrolein_PC-NEVPT2_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{acrolein_PC-NEVPT2_aug-cc-pVTZ.dat => acrolein_PC-NEVPT2_aug-cc-pVTZ_double.dat} (100%) rename static/data/abs/{acrolein_SC-NEVPT2_6-31+G(d).dat => acrolein_SC-NEVPT2_6-31+G(d)_double.dat} (100%) rename static/data/abs/{acrolein_SC-NEVPT2_aug-cc-pVDZ.dat => acrolein_SC-NEVPT2_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{acrolein_SC-NEVPT2_aug-cc-pVQZ.dat => acrolein_SC-NEVPT2_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{acrolein_SC-NEVPT2_aug-cc-pVTZ.dat => acrolein_SC-NEVPT2_aug-cc-pVTZ_double.dat} (100%) rename static/data/abs/{acrolein_XMS-CASPT2_6-31+G(d).dat => acrolein_XMS-CASPT2_6-31+G(d)_double.dat} (100%) rename static/data/abs/{acrolein_XMS-CASPT2_aug-cc-pVDZ.dat => acrolein_XMS-CASPT2_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{acrolein_XMS-CASPT2_aug-cc-pVQZ.dat => acrolein_XMS-CASPT2_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{acrolein_XMS-CASPT2_aug-cc-pVTZ.dat => acrolein_XMS-CASPT2_aug-cc-pVTZ_double.dat} (100%) rename static/data/abs/{acrolein_exFCI_6-31+G(d).dat => acrolein_exFCI_6-31+G(d)_double.dat} (100%) create mode 100644 static/data/abs/acrolein_exFCI_double.dat rename static/data/abs/{benzene_CASPT2_6-31+G(d).dat => benzene_CASPT2_6-31+G(d)_double.dat} (100%) rename static/data/abs/{benzene_CASPT2_aug-cc-pVDZ.dat => benzene_CASPT2_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{benzene_CASPT2_aug-cc-pVQZ.dat => benzene_CASPT2_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{benzene_CASPT2_aug-cc-pVTZ.dat => benzene_CASPT2_aug-cc-pVTZ_double.dat} (100%) create mode 100644 static/data/abs/benzene_CASPT2_double.dat create mode 100644 static/data/abs/benzene_CC3_6-31+G(d)_double.dat create mode 100644 static/data/abs/benzene_CC3_aug-cc-pVDZ_double.dat create mode 100644 static/data/abs/benzene_CC3_aug-cc-pVTZ_double.dat create mode 100644 static/data/abs/benzene_CCSDT_6-31+G(d)_double.dat create mode 100644 static/data/abs/benzene_CCSDT_aug-cc-pVDZ_double.dat rename static/data/abs/{benzene_MS-CASPT2_6-31+G(d).dat => benzene_MS-CASPT2_6-31+G(d)_double.dat} (100%) rename static/data/abs/{benzene_MS-CASPT2_aug-cc-pVDZ.dat => benzene_MS-CASPT2_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{benzene_MS-CASPT2_aug-cc-pVQZ.dat => benzene_MS-CASPT2_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{benzene_MS-CASPT2_aug-cc-pVTZ.dat => benzene_MS-CASPT2_aug-cc-pVTZ_double.dat} (100%) rename static/data/abs/{benzene_PC-NEVPT2_6-31+G(d).dat => benzene_PC-NEVPT2_6-31+G(d)_double.dat} (100%) rename static/data/abs/{benzene_PC-NEVPT2_aug-cc-pVDZ.dat => benzene_PC-NEVPT2_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{benzene_PC-NEVPT2_aug-cc-pVQZ.dat => benzene_PC-NEVPT2_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{benzene_PC-NEVPT2_aug-cc-pVTZ.dat => benzene_PC-NEVPT2_aug-cc-pVTZ_double.dat} (100%) rename static/data/abs/{benzene_SC-NEVPT2_6-31+G(d).dat => benzene_SC-NEVPT2_6-31+G(d)_double.dat} (100%) rename static/data/abs/{benzene_SC-NEVPT2_aug-cc-pVDZ.dat => benzene_SC-NEVPT2_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{benzene_SC-NEVPT2_aug-cc-pVQZ.dat => benzene_SC-NEVPT2_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{benzene_SC-NEVPT2_aug-cc-pVTZ.dat => benzene_SC-NEVPT2_aug-cc-pVTZ_double.dat} (100%) rename static/data/abs/{benzene_XMS-CASPT2_6-31+G(d).dat => benzene_XMS-CASPT2_6-31+G(d)_double.dat} (100%) rename static/data/abs/{benzene_XMS-CASPT2_aug-cc-pVDZ.dat => benzene_XMS-CASPT2_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{benzene_XMS-CASPT2_aug-cc-pVQZ.dat => benzene_XMS-CASPT2_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{benzene_XMS-CASPT2_aug-cc-pVTZ.dat => benzene_XMS-CASPT2_aug-cc-pVTZ_double.dat} (100%) rename static/data/abs/{benzene_exFCI_6-31+G(d).dat => benzene_exFCI_6-31+G(d)_double.dat} (100%) rename static/data/abs/{benzene_exFCI_aug-cc-pVDZ.dat => benzene_exFCI_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{benzene_exFCI_aug-cc-pVQZ.dat => benzene_exFCI_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{benzene_exFCI_aug-cc-pVTZ.dat => benzene_exFCI_aug-cc-pVTZ_double.dat} (100%) create mode 100644 static/data/abs/benzene_exFCI_double.dat rename static/data/abs/{beryllium_CASPT2_6-31+G(d).dat => beryllium_CASPT2_6-31+G(d)_double.dat} (100%) rename static/data/abs/{beryllium_CASPT2_aug-cc-pVDZ.dat => beryllium_CASPT2_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{beryllium_CASPT2_aug-cc-pVQZ.dat => beryllium_CASPT2_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{beryllium_CASPT2_aug-cc-pVTZ.dat => beryllium_CASPT2_aug-cc-pVTZ_double.dat} (100%) rename static/data/abs/{beryllium_CC3_6-31+G(d).dat => beryllium_CC3_6-31+G(d)_double.dat} (100%) rename static/data/abs/{beryllium_CC3_aug-cc-pVDZ.dat => beryllium_CC3_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{beryllium_CC3_aug-cc-pVQZ.dat => beryllium_CC3_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{beryllium_CC3_aug-cc-pVTZ.dat => beryllium_CC3_aug-cc-pVTZ_double.dat} (100%) rename static/data/abs/{beryllium_CCSDTQ_6-31+G(d).dat => beryllium_CCSDTQ_6-31+G(d)_double.dat} (100%) rename static/data/abs/{beryllium_CCSDTQ_aug-cc-pVDZ.dat => beryllium_CCSDTQ_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{beryllium_CCSDTQ_aug-cc-pVQZ.dat => beryllium_CCSDTQ_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{beryllium_CCSDTQ_aug-cc-pVTZ.dat => beryllium_CCSDTQ_aug-cc-pVTZ_double.dat} (100%) rename static/data/abs/{beryllium_CCSDT_6-31+G(d).dat => beryllium_CCSDT_6-31+G(d)_double.dat} (100%) rename static/data/abs/{beryllium_CCSDT_aug-cc-pVDZ.dat => beryllium_CCSDT_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{beryllium_CCSDT_aug-cc-pVQZ.dat => beryllium_CCSDT_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{beryllium_CCSDT_aug-cc-pVTZ.dat => beryllium_CCSDT_aug-cc-pVTZ_double.dat} (100%) rename static/data/abs/{beryllium_NEVPT2_6-31+G(d).dat => beryllium_NEVPT2_6-31+G(d)_double.dat} (100%) rename static/data/abs/{beryllium_NEVPT2_aug-cc-pVDZ.dat => beryllium_NEVPT2_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{beryllium_NEVPT2_aug-cc-pVQZ.dat => beryllium_NEVPT2_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{beryllium_NEVPT2_aug-cc-pVTZ.dat => beryllium_NEVPT2_aug-cc-pVTZ_double.dat} (100%) rename static/data/abs/{beryllium_exFCI_6-31+G(d).dat => beryllium_exFCI_6-31+G(d)_double.dat} (100%) rename static/data/abs/{beryllium_exFCI_aug-cc-pVDZ.dat => beryllium_exFCI_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{beryllium_exFCI_aug-cc-pVQZ.dat => beryllium_exFCI_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{beryllium_exFCI_aug-cc-pVTZ.dat => beryllium_exFCI_aug-cc-pVTZ_double.dat} (100%) create mode 100644 static/data/abs/beryllium_exFCI_double.dat rename static/data/abs/{butadiene_CASPT2_6-31+G(d).dat => butadiene_CASPT2_6-31+G(d)_double.dat} (100%) rename static/data/abs/{butadiene_CASPT2_aug-cc-pVDZ.dat => butadiene_CASPT2_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{butadiene_CASPT2_aug-cc-pVQZ.dat => butadiene_CASPT2_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{butadiene_CASPT2_aug-cc-pVTZ.dat => butadiene_CASPT2_aug-cc-pVTZ_double.dat} (100%) create mode 100644 static/data/abs/butadiene_CC3_6-31+G(d)_double.dat create mode 100644 static/data/abs/butadiene_CC3_aug-cc-pVDZ_double.dat rename static/data/abs/{butadiene_CC3_aug-cc-pVQZ.dat => butadiene_CC3_aug-cc-pVQZ_double.dat} (100%) create mode 100644 static/data/abs/butadiene_CC3_aug-cc-pVTZ_double.dat create mode 100644 static/data/abs/butadiene_CCSDT_6-31+G(d)_double.dat create mode 100644 static/data/abs/butadiene_CCSDT_aug-cc-pVDZ_double.dat rename static/data/abs/{butadiene_PC-NEVPT2_6-31+G(d).dat => butadiene_PC-NEVPT2_6-31+G(d)_double.dat} (100%) rename static/data/abs/{butadiene_PC-NEVPT2_aug-cc-pVDZ.dat => butadiene_PC-NEVPT2_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{butadiene_PC-NEVPT2_aug-cc-pVQZ.dat => butadiene_PC-NEVPT2_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{butadiene_PC-NEVPT2_aug-cc-pVTZ.dat => butadiene_PC-NEVPT2_aug-cc-pVTZ_double.dat} (100%) rename static/data/abs/{butadiene_SC-NEVPT2_6-31+G(d).dat => butadiene_SC-NEVPT2_6-31+G(d)_double.dat} (100%) rename static/data/abs/{butadiene_SC-NEVPT2_aug-cc-pVDZ.dat => butadiene_SC-NEVPT2_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{butadiene_SC-NEVPT2_aug-cc-pVQZ.dat => butadiene_SC-NEVPT2_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{butadiene_SC-NEVPT2_aug-cc-pVTZ.dat => butadiene_SC-NEVPT2_aug-cc-pVTZ_double.dat} (100%) rename static/data/abs/{butadiene_exFCI_6-31+G(d).dat => butadiene_exFCI_6-31+G(d)_double.dat} (100%) rename static/data/abs/{butadiene_exFCI_aug-cc-pVDZ.dat => butadiene_exFCI_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{butadiene_exFCI_aug-cc-pVQZ.dat => butadiene_exFCI_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{butadiene_exFCI_aug-cc-pVTZ.dat => butadiene_exFCI_aug-cc-pVTZ_double.dat} (100%) create mode 100644 static/data/abs/butadiene_exFCI_double.dat rename static/data/abs/{carbon_dimer_CASPT2_6-31+G(d).dat => carbon_dimer_CASPT2_6-31+G(d)_double.dat} (100%) rename static/data/abs/{carbon_dimer_CASPT2_aug-cc-pVDZ.dat => carbon_dimer_CASPT2_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{carbon_dimer_CASPT2_aug-cc-pVQZ.dat => carbon_dimer_CASPT2_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{carbon_dimer_CASPT2_aug-cc-pVTZ.dat => carbon_dimer_CASPT2_aug-cc-pVTZ_double.dat} (100%) rename static/data/abs/{carbon_dimer_CC3_6-31+G(d).dat => carbon_dimer_CC3_6-31+G(d)_double.dat} (100%) rename static/data/abs/{carbon_dimer_CC3_aug-cc-pVDZ.dat => carbon_dimer_CC3_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{carbon_dimer_CC3_aug-cc-pVQZ.dat => carbon_dimer_CC3_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{carbon_dimer_CC3_aug-cc-pVTZ.dat => carbon_dimer_CC3_aug-cc-pVTZ_double.dat} (100%) rename static/data/abs/{carbon_dimer_CCSDTQP_6-31+G(d).dat => carbon_dimer_CCSDTQP_6-31+G(d)_double.dat} (100%) rename static/data/abs/{carbon_dimer_CCSDTQP_aug-cc-pVDZ.dat => carbon_dimer_CCSDTQP_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{carbon_dimer_CCSDTQ_6-31+G(d).dat => carbon_dimer_CCSDTQ_6-31+G(d)_double.dat} (100%) rename static/data/abs/{carbon_dimer_CCSDTQ_aug-cc-pVDZ.dat => carbon_dimer_CCSDTQ_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{carbon_dimer_CCSDTQ_aug-cc-pVTZ.dat => carbon_dimer_CCSDTQ_aug-cc-pVTZ_double.dat} (100%) rename static/data/abs/{carbon_dimer_CCSDT_6-31+G(d).dat => carbon_dimer_CCSDT_6-31+G(d)_double.dat} (100%) rename static/data/abs/{carbon_dimer_CCSDT_aug-cc-pVDZ.dat => carbon_dimer_CCSDT_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{carbon_dimer_CCSDT_aug-cc-pVQZ.dat => carbon_dimer_CCSDT_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{carbon_dimer_CCSDT_aug-cc-pVTZ.dat => carbon_dimer_CCSDT_aug-cc-pVTZ_double.dat} (100%) rename static/data/abs/{carbon_dimer_PC-NEVPT2_6-31+G(d).dat => carbon_dimer_PC-NEVPT2_6-31+G(d)_double.dat} (100%) rename static/data/abs/{carbon_dimer_PC-NEVPT2_aug-cc-pVDZ.dat => carbon_dimer_PC-NEVPT2_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{carbon_dimer_PC-NEVPT2_aug-cc-pVQZ.dat => carbon_dimer_PC-NEVPT2_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{carbon_dimer_PC-NEVPT2_aug-cc-pVTZ.dat => carbon_dimer_PC-NEVPT2_aug-cc-pVTZ_double.dat} (100%) rename static/data/abs/{carbon_dimer_SC-NEVPT2_6-31+G(d).dat => carbon_dimer_SC-NEVPT2_6-31+G(d)_double.dat} (100%) rename static/data/abs/{carbon_dimer_SC-NEVPT2_aug-cc-pVDZ.dat => carbon_dimer_SC-NEVPT2_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{carbon_dimer_SC-NEVPT2_aug-cc-pVQZ.dat => carbon_dimer_SC-NEVPT2_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{carbon_dimer_SC-NEVPT2_aug-cc-pVTZ.dat => carbon_dimer_SC-NEVPT2_aug-cc-pVTZ_double.dat} (100%) rename static/data/abs/{carbon_dimer_exFCI_6-31+G(d).dat => carbon_dimer_exFCI_6-31+G(d)_double.dat} (100%) rename static/data/abs/{carbon_dimer_exFCI_aug-cc-pVDZ.dat => carbon_dimer_exFCI_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{carbon_dimer_exFCI_aug-cc-pVQZ.dat => carbon_dimer_exFCI_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{carbon_dimer_exFCI_aug-cc-pVTZ.dat => carbon_dimer_exFCI_aug-cc-pVTZ_double.dat} (100%) create mode 100644 static/data/abs/carbon_dimer_exFCI_double.dat rename static/data/abs/{carbon_trimer_CASPT2_6-31+G(d).dat => carbon_trimer_CASPT2_6-31+G(d)_double.dat} (100%) rename static/data/abs/{carbon_trimer_CASPT2_aug-cc-pVDZ.dat => carbon_trimer_CASPT2_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{carbon_trimer_CASPT2_aug-cc-pVQZ.dat => carbon_trimer_CASPT2_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{carbon_trimer_CASPT2_aug-cc-pVTZ.dat => carbon_trimer_CASPT2_aug-cc-pVTZ_double.dat} (100%) rename static/data/abs/{carbon_trimer_CC3_6-31+G(d).dat => carbon_trimer_CC3_6-31+G(d)_double.dat} (100%) rename static/data/abs/{carbon_trimer_CC3_aug-cc-pVDZ.dat => carbon_trimer_CC3_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{carbon_trimer_CC3_aug-cc-pVQZ.dat => carbon_trimer_CC3_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{carbon_trimer_CC3_aug-cc-pVTZ.dat => carbon_trimer_CC3_aug-cc-pVTZ_double.dat} (100%) rename static/data/abs/{carbon_trimer_CCSDTQ_6-31+G(d).dat => carbon_trimer_CCSDTQ_6-31+G(d)_double.dat} (100%) rename static/data/abs/{carbon_trimer_CCSDTQ_aug-cc-pVDZ.dat => carbon_trimer_CCSDTQ_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{carbon_trimer_CCSDT_6-31+G(d).dat => carbon_trimer_CCSDT_6-31+G(d)_double.dat} (100%) rename static/data/abs/{carbon_trimer_CCSDT_aug-cc-pVDZ.dat => carbon_trimer_CCSDT_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{carbon_trimer_CCSDT_aug-cc-pVQZ.dat => carbon_trimer_CCSDT_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{carbon_trimer_CCSDT_aug-cc-pVTZ.dat => carbon_trimer_CCSDT_aug-cc-pVTZ_double.dat} (100%) rename static/data/abs/{carbon_trimer_PC-NEVPT2_6-31+G(d).dat => carbon_trimer_PC-NEVPT2_6-31+G(d)_double.dat} (100%) rename static/data/abs/{carbon_trimer_PC-NEVPT2_aug-cc-pVDZ.dat => carbon_trimer_PC-NEVPT2_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{carbon_trimer_PC-NEVPT2_aug-cc-pVQZ.dat => carbon_trimer_PC-NEVPT2_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{carbon_trimer_PC-NEVPT2_aug-cc-pVTZ.dat => carbon_trimer_PC-NEVPT2_aug-cc-pVTZ_double.dat} (100%) rename static/data/abs/{carbon_trimer_SC-NEVPT2_6-31+G(d).dat => carbon_trimer_SC-NEVPT2_6-31+G(d)_double.dat} (100%) rename static/data/abs/{carbon_trimer_SC-NEVPT2_aug-cc-pVDZ.dat => carbon_trimer_SC-NEVPT2_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{carbon_trimer_SC-NEVPT2_aug-cc-pVQZ.dat => carbon_trimer_SC-NEVPT2_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{carbon_trimer_SC-NEVPT2_aug-cc-pVTZ.dat => carbon_trimer_SC-NEVPT2_aug-cc-pVTZ_double.dat} (100%) rename static/data/abs/{carbon_trimer_exFCI_6-31+G(d).dat => carbon_trimer_exFCI_6-31+G(d)_double.dat} (100%) rename static/data/abs/{carbon_trimer_exFCI_aug-cc-pVDZ.dat => carbon_trimer_exFCI_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{carbon_trimer_exFCI_aug-cc-pVQZ.dat => carbon_trimer_exFCI_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{carbon_trimer_exFCI_aug-cc-pVTZ.dat => carbon_trimer_exFCI_aug-cc-pVTZ_double.dat} (100%) create mode 100644 static/data/abs/carbon_trimer_exFCI_double.dat rename static/data/abs/{ethylene_CASPT2_6-31+G(d).dat => ethylene_CASPT2_6-31+G(d)_double.dat} (100%) rename static/data/abs/{ethylene_CASPT2_aug-cc-pVDZ.dat => ethylene_CASPT2_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{ethylene_CASPT2_aug-cc-pVQZ.dat => ethylene_CASPT2_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{ethylene_CASPT2_aug-cc-pVTZ.dat => ethylene_CASPT2_aug-cc-pVTZ_double.dat} (100%) create mode 100644 static/data/abs/ethylene_CC3_6-31+G(d)_double.dat create mode 100644 static/data/abs/ethylene_CC3_aug-cc-pVDZ_double.dat rename static/data/abs/{ethylene_CC3_aug-cc-pVQZ.dat => ethylene_CC3_aug-cc-pVQZ_double.dat} (100%) create mode 100644 static/data/abs/ethylene_CC3_aug-cc-pVTZ_double.dat rename static/data/abs/{ethylene_CCSDTQP_6-31+G(d).dat => ethylene_CCSDTQP_6-31+G(d)_double.dat} (100%) create mode 100644 static/data/abs/ethylene_CCSDTQ_6-31+G(d)_double.dat create mode 100644 static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ_double.dat create mode 100644 static/data/abs/ethylene_CCSDT_6-31+G(d)_double.dat create mode 100644 static/data/abs/ethylene_CCSDT_aug-cc-pVDZ_double.dat rename static/data/abs/{ethylene_MS-CASPT2_6-31+G(d).dat => ethylene_MS-CASPT2_6-31+G(d)_double.dat} (100%) rename static/data/abs/{ethylene_MS-CASPT2_aug-cc-pVDZ.dat => ethylene_MS-CASPT2_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{ethylene_MS-CASPT2_aug-cc-pVQZ.dat => ethylene_MS-CASPT2_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{ethylene_MS-CASPT2_aug-cc-pVTZ.dat => ethylene_MS-CASPT2_aug-cc-pVTZ_double.dat} (100%) rename static/data/abs/{ethylene_PC-NEVPT2_6-31+G(d).dat => ethylene_PC-NEVPT2_6-31+G(d)_double.dat} (100%) rename static/data/abs/{ethylene_PC-NEVPT2_aug-cc-pVDZ.dat => ethylene_PC-NEVPT2_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{ethylene_PC-NEVPT2_aug-cc-pVQZ.dat => ethylene_PC-NEVPT2_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{ethylene_PC-NEVPT2_aug-cc-pVTZ.dat => ethylene_PC-NEVPT2_aug-cc-pVTZ_double.dat} (100%) rename static/data/abs/{ethylene_SC-NEVPT2_6-31+G(d).dat => ethylene_SC-NEVPT2_6-31+G(d)_double.dat} (100%) rename static/data/abs/{ethylene_SC-NEVPT2_aug-cc-pVDZ.dat => ethylene_SC-NEVPT2_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{ethylene_SC-NEVPT2_aug-cc-pVQZ.dat => ethylene_SC-NEVPT2_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{ethylene_SC-NEVPT2_aug-cc-pVTZ.dat => ethylene_SC-NEVPT2_aug-cc-pVTZ_double.dat} (100%) rename static/data/abs/{ethylene_XMS-CASPT2_6-31+G(d).dat => ethylene_XMS-CASPT2_6-31+G(d)_double.dat} (100%) rename static/data/abs/{ethylene_XMS-CASPT2_aug-cc-pVDZ.dat => ethylene_XMS-CASPT2_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{ethylene_XMS-CASPT2_aug-cc-pVQZ.dat => ethylene_XMS-CASPT2_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{ethylene_XMS-CASPT2_aug-cc-pVTZ.dat => ethylene_XMS-CASPT2_aug-cc-pVTZ_double.dat} (100%) rename static/data/abs/{ethylene_exFCI_6-31+G(d).dat => ethylene_exFCI_6-31+G(d)_double.dat} (100%) create mode 100644 static/data/abs/ethylene_exFCI_aug-cc-pVDZ_double.dat create mode 100644 static/data/abs/ethylene_exFCI_aug-cc-pVTZ_double.dat create mode 100644 static/data/abs/ethylene_exFCI_double.dat rename static/data/abs/{formaldehyde_CASPT2_6-31+G(d).dat => formaldehyde_CASPT2_6-31+G(d)_double.dat} (100%) rename static/data/abs/{formaldehyde_CASPT2_aug-cc-pVDZ.dat => formaldehyde_CASPT2_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{formaldehyde_CASPT2_aug-cc-pVQZ.dat => formaldehyde_CASPT2_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{formaldehyde_CASPT2_aug-cc-pVTZ.dat => formaldehyde_CASPT2_aug-cc-pVTZ_double.dat} (100%) create mode 100644 static/data/abs/formaldehyde_CC3_6-31+G(d)_double.dat create mode 100644 static/data/abs/formaldehyde_CC3_aug-cc-pVDZ_double.dat rename static/data/abs/{formaldehyde_CC3_aug-cc-pVQZ.dat => formaldehyde_CC3_aug-cc-pVQZ_double.dat} (100%) create mode 100644 static/data/abs/formaldehyde_CC3_aug-cc-pVTZ_double.dat rename static/data/abs/{formaldehyde_CCSDTQP_6-31+G(d).dat => formaldehyde_CCSDTQP_6-31+G(d)_double.dat} (100%) create mode 100644 static/data/abs/formaldehyde_CCSDTQ_6-31+G(d)_double.dat create mode 100644 static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ_double.dat create mode 100644 static/data/abs/formaldehyde_CCSDT_6-31+G(d)_double.dat create mode 100644 static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ_double.dat rename static/data/abs/{formaldehyde_CCSDT_aug-cc-pVQZ.dat => formaldehyde_CCSDT_aug-cc-pVQZ_double.dat} (100%) create mode 100644 static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ_double.dat rename static/data/abs/{formaldehyde_MS-CASPT2_6-31+G(d).dat => formaldehyde_MS-CASPT2_6-31+G(d)_double.dat} (100%) rename static/data/abs/{formaldehyde_MS-CASPT2_aug-cc-pVDZ.dat => formaldehyde_MS-CASPT2_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{formaldehyde_MS-CASPT2_aug-cc-pVQZ.dat => formaldehyde_MS-CASPT2_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{formaldehyde_MS-CASPT2_aug-cc-pVTZ.dat => formaldehyde_MS-CASPT2_aug-cc-pVTZ_double.dat} (100%) rename static/data/abs/{formaldehyde_PC-NEVPT2_6-31+G(d).dat => formaldehyde_PC-NEVPT2_6-31+G(d)_double.dat} (100%) rename static/data/abs/{formaldehyde_PC-NEVPT2_aug-cc-pVDZ.dat => formaldehyde_PC-NEVPT2_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{formaldehyde_PC-NEVPT2_aug-cc-pVQZ.dat => formaldehyde_PC-NEVPT2_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{formaldehyde_PC-NEVPT2_aug-cc-pVTZ.dat => formaldehyde_PC-NEVPT2_aug-cc-pVTZ_double.dat} (100%) rename static/data/abs/{formaldehyde_SC-NEVPT2_6-31+G(d).dat => formaldehyde_SC-NEVPT2_6-31+G(d)_double.dat} (100%) rename static/data/abs/{formaldehyde_SC-NEVPT2_aug-cc-pVDZ.dat => formaldehyde_SC-NEVPT2_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{formaldehyde_SC-NEVPT2_aug-cc-pVQZ.dat => formaldehyde_SC-NEVPT2_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{formaldehyde_SC-NEVPT2_aug-cc-pVTZ.dat => formaldehyde_SC-NEVPT2_aug-cc-pVTZ_double.dat} (100%) rename static/data/abs/{formaldehyde_XMS-CASPT2_6-31+G(d).dat => formaldehyde_XMS-CASPT2_6-31+G(d)_double.dat} (100%) rename static/data/abs/{formaldehyde_XMS-CASPT2_aug-cc-pVDZ.dat => formaldehyde_XMS-CASPT2_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{formaldehyde_XMS-CASPT2_aug-cc-pVQZ.dat => formaldehyde_XMS-CASPT2_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{formaldehyde_XMS-CASPT2_aug-cc-pVTZ.dat => formaldehyde_XMS-CASPT2_aug-cc-pVTZ_double.dat} (100%) rename static/data/abs/{formaldehyde_exFCI_6-31+G(d).dat => formaldehyde_exFCI_6-31+G(d)_double.dat} (100%) create mode 100644 static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ_double.dat create mode 100644 static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ_double.dat create mode 100644 static/data/abs/formaldehyde_exFCI_double.dat rename static/data/abs/{glyoxal_CASPT2_6-31+G(d).dat => glyoxal_CASPT2_6-31+G(d)_double.dat} (100%) rename static/data/abs/{glyoxal_CASPT2_aug-cc-pVDZ.dat => glyoxal_CASPT2_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{glyoxal_CASPT2_aug-cc-pVQZ.dat => glyoxal_CASPT2_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{glyoxal_CASPT2_aug-cc-pVTZ.dat => glyoxal_CASPT2_aug-cc-pVTZ_double.dat} (100%) create mode 100644 static/data/abs/glyoxal_CC3_6-31+G(d)_double.dat create mode 100644 static/data/abs/glyoxal_CC3_aug-cc-pVDZ_double.dat rename static/data/abs/{glyoxal_CC3_aug-cc-pVQZ.dat => glyoxal_CC3_aug-cc-pVQZ_double.dat} (100%) create mode 100644 static/data/abs/glyoxal_CC3_aug-cc-pVTZ_double.dat create mode 100644 static/data/abs/glyoxal_CC3_double.dat create mode 100644 static/data/abs/glyoxal_CCSDT_6-31+G(d)_double.dat create mode 100644 static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ_double.dat create mode 100644 static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ_double.dat rename static/data/abs/{glyoxal_PC-NEVPT2_6-31+G(d).dat => glyoxal_PC-NEVPT2_6-31+G(d)_double.dat} (100%) rename static/data/abs/{glyoxal_PC-NEVPT2_aug-cc-pVDZ.dat => glyoxal_PC-NEVPT2_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{glyoxal_PC-NEVPT2_aug-cc-pVQZ.dat => glyoxal_PC-NEVPT2_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{glyoxal_PC-NEVPT2_aug-cc-pVTZ.dat => glyoxal_PC-NEVPT2_aug-cc-pVTZ_double.dat} (100%) rename static/data/abs/{glyoxal_SC-NEVPT2_6-31+G(d).dat => glyoxal_SC-NEVPT2_6-31+G(d)_double.dat} (100%) rename static/data/abs/{glyoxal_SC-NEVPT2_aug-cc-pVDZ.dat => glyoxal_SC-NEVPT2_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{glyoxal_SC-NEVPT2_aug-cc-pVQZ.dat => glyoxal_SC-NEVPT2_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{glyoxal_SC-NEVPT2_aug-cc-pVTZ.dat => glyoxal_SC-NEVPT2_aug-cc-pVTZ_double.dat} (100%) rename static/data/abs/{glyoxal_exFCI_6-31+G(d).dat => glyoxal_exFCI_6-31+G(d)_double.dat} (100%) rename static/data/abs/{glyoxal_exFCI_aug-cc-pVDZ.dat => glyoxal_exFCI_aug-cc-pVDZ_double.dat} (100%) create mode 100644 static/data/abs/glyoxal_exFCI_double.dat rename static/data/abs/{hexatriene_CASPT2_6-31+G(d).dat => hexatriene_CASPT2_6-31+G(d)_double.dat} (100%) rename static/data/abs/{hexatriene_CASPT2_aug-cc-pVDZ.dat => hexatriene_CASPT2_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{hexatriene_CASPT2_aug-cc-pVQZ.dat => hexatriene_CASPT2_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{hexatriene_CASPT2_aug-cc-pVTZ.dat => hexatriene_CASPT2_aug-cc-pVTZ_double.dat} (100%) rename static/data/abs/{hexatriene_CC3_6-31+G(d).dat => hexatriene_CC3_6-31+G(d)_double.dat} (100%) rename static/data/abs/{hexatriene_CC3_aug-cc-pVDZ.dat => hexatriene_CC3_aug-cc-pVDZ_double.dat} (100%) create mode 100644 static/data/abs/hexatriene_CC3_double.dat rename static/data/abs/{hexatriene_CCSDT_6-31+G(d).dat => hexatriene_CCSDT_6-31+G(d)_double.dat} (100%) rename static/data/abs/{hexatriene_PC-NEVPT2_6-31+G(d).dat => hexatriene_PC-NEVPT2_6-31+G(d)_double.dat} (100%) rename static/data/abs/{hexatriene_PC-NEVPT2_aug-cc-pVDZ.dat => hexatriene_PC-NEVPT2_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{hexatriene_PC-NEVPT2_aug-cc-pVQZ.dat => hexatriene_PC-NEVPT2_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{hexatriene_PC-NEVPT2_aug-cc-pVTZ.dat => hexatriene_PC-NEVPT2_aug-cc-pVTZ_double.dat} (100%) rename static/data/abs/{hexatriene_SC-NEVPT2_6-31+G(d).dat => hexatriene_SC-NEVPT2_6-31+G(d)_double.dat} (100%) rename static/data/abs/{hexatriene_SC-NEVPT2_aug-cc-pVDZ.dat => hexatriene_SC-NEVPT2_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{hexatriene_SC-NEVPT2_aug-cc-pVQZ.dat => hexatriene_SC-NEVPT2_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{hexatriene_SC-NEVPT2_aug-cc-pVTZ.dat => hexatriene_SC-NEVPT2_aug-cc-pVTZ_double.dat} (100%) rename static/data/abs/{hexatriene_exFCI_6-31+G(d).dat => hexatriene_exFCI_6-31+G(d)_double.dat} (100%) rename static/data/abs/{hexatriene_exFCI_aug-cc-pVDZ.dat => hexatriene_exFCI_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{hexatriene_exFCI_aug-cc-pVTZ.dat => hexatriene_exFCI_aug-cc-pVTZ_double.dat} (100%) create mode 100644 static/data/abs/hexatriene_exFCI_double.dat rename static/data/abs/{nitrosomethane_CASPT2_6-31+G(d).dat => nitrosomethane_CASPT2_6-31+G(d)_double.dat} (100%) rename static/data/abs/{nitrosomethane_CASPT2_aug-cc-pVDZ.dat => nitrosomethane_CASPT2_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{nitrosomethane_CASPT2_aug-cc-pVQZ.dat => nitrosomethane_CASPT2_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{nitrosomethane_CASPT2_aug-cc-pVTZ.dat => nitrosomethane_CASPT2_aug-cc-pVTZ_double.dat} (100%) create mode 100644 static/data/abs/nitrosomethane_CC3_6-31+G(d)_double.dat create mode 100644 static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ_double.dat rename static/data/abs/{nitrosomethane_CC3_aug-cc-pVQZ.dat => nitrosomethane_CC3_aug-cc-pVQZ_double.dat} (100%) create mode 100644 static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_double.dat create mode 100644 static/data/abs/nitrosomethane_CCSDT_6-31+G(d)_double.dat create mode 100644 static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ_double.dat create mode 100644 static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ_double.dat rename static/data/abs/{nitrosomethane_PC-NEVPT2_6-31+G(d).dat => nitrosomethane_PC-NEVPT2_6-31+G(d)_double.dat} (100%) rename static/data/abs/{nitrosomethane_PC-NEVPT2_aug-cc-pVDZ.dat => nitrosomethane_PC-NEVPT2_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{nitrosomethane_PC-NEVPT2_aug-cc-pVQZ.dat => nitrosomethane_PC-NEVPT2_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{nitrosomethane_PC-NEVPT2_aug-cc-pVTZ.dat => nitrosomethane_PC-NEVPT2_aug-cc-pVTZ_double.dat} (100%) rename static/data/abs/{nitrosomethane_SC-NEVPT2_6-31+G(d).dat => nitrosomethane_SC-NEVPT2_6-31+G(d)_double.dat} (100%) rename static/data/abs/{nitrosomethane_SC-NEVPT2_aug-cc-pVDZ.dat => nitrosomethane_SC-NEVPT2_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{nitrosomethane_SC-NEVPT2_aug-cc-pVQZ.dat => nitrosomethane_SC-NEVPT2_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{nitrosomethane_SC-NEVPT2_aug-cc-pVTZ.dat => nitrosomethane_SC-NEVPT2_aug-cc-pVTZ_double.dat} (100%) rename static/data/abs/{nitrosomethane_exFCI_6-31+G(d).dat => nitrosomethane_exFCI_6-31+G(d)_double.dat} (100%) create mode 100644 static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ_double.dat rename static/data/abs/{nitrosomethane_exFCI_aug-cc-pVQZ.dat => nitrosomethane_exFCI_aug-cc-pVQZ_double.dat} (100%) create mode 100644 static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ_double.dat create mode 100644 static/data/abs/nitrosomethane_exFCI_double.dat rename static/data/abs/{nitroxyl_CASPT2_6-31+G(d).dat => nitroxyl_CASPT2_6-31+G(d)_double.dat} (100%) rename static/data/abs/{nitroxyl_CASPT2_aug-cc-pVDZ.dat => nitroxyl_CASPT2_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{nitroxyl_CASPT2_aug-cc-pVQZ.dat => nitroxyl_CASPT2_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{nitroxyl_CASPT2_aug-cc-pVTZ.dat => nitroxyl_CASPT2_aug-cc-pVTZ_double.dat} (100%) rename static/data/abs/{nitroxyl_CC3_6-31+G(d).dat => nitroxyl_CC3_6-31+G(d)_double.dat} (100%) rename static/data/abs/{nitroxyl_CC3_aug-cc-pVDZ.dat => nitroxyl_CC3_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{nitroxyl_CC3_aug-cc-pVQZ.dat => nitroxyl_CC3_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{nitroxyl_CC3_aug-cc-pVTZ.dat => nitroxyl_CC3_aug-cc-pVTZ_double.dat} (100%) rename static/data/abs/{nitroxyl_CCSDTQP_6-31+G(d).dat => nitroxyl_CCSDTQP_6-31+G(d)_double.dat} (100%) rename static/data/abs/{nitroxyl_CCSDTQ_6-31+G(d).dat => nitroxyl_CCSDTQ_6-31+G(d)_double.dat} (100%) rename static/data/abs/{nitroxyl_CCSDTQ_aug-cc-pVDZ.dat => nitroxyl_CCSDTQ_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{nitroxyl_CCSDT_6-31+G(d).dat => nitroxyl_CCSDT_6-31+G(d)_double.dat} (100%) rename static/data/abs/{nitroxyl_CCSDT_aug-cc-pVDZ.dat => nitroxyl_CCSDT_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{nitroxyl_CCSDT_aug-cc-pVQZ.dat => nitroxyl_CCSDT_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{nitroxyl_CCSDT_aug-cc-pVTZ.dat => nitroxyl_CCSDT_aug-cc-pVTZ_double.dat} (100%) rename static/data/abs/{nitroxyl_PC-NEVPT2_6-31+G(d).dat => nitroxyl_PC-NEVPT2_6-31+G(d)_double.dat} (100%) rename static/data/abs/{nitroxyl_PC-NEVPT2_aug-cc-pVDZ.dat => nitroxyl_PC-NEVPT2_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{nitroxyl_PC-NEVPT2_aug-cc-pVQZ.dat => nitroxyl_PC-NEVPT2_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{nitroxyl_PC-NEVPT2_aug-cc-pVTZ.dat => nitroxyl_PC-NEVPT2_aug-cc-pVTZ_double.dat} (100%) rename static/data/abs/{nitroxyl_SC-NEVPT2_6-31+G(d).dat => nitroxyl_SC-NEVPT2_6-31+G(d)_double.dat} (100%) rename static/data/abs/{nitroxyl_SC-NEVPT2_aug-cc-pVDZ.dat => nitroxyl_SC-NEVPT2_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{nitroxyl_SC-NEVPT2_aug-cc-pVQZ.dat => nitroxyl_SC-NEVPT2_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{nitroxyl_SC-NEVPT2_aug-cc-pVTZ.dat => nitroxyl_SC-NEVPT2_aug-cc-pVTZ_double.dat} (100%) rename static/data/abs/{nitroxyl_exFCI_6-31+G(d).dat => nitroxyl_exFCI_6-31+G(d)_double.dat} (100%) rename static/data/abs/{nitroxyl_exFCI_aug-cc-pVDZ.dat => nitroxyl_exFCI_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{nitroxyl_exFCI_aug-cc-pVQZ.dat => nitroxyl_exFCI_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{nitroxyl_exFCI_aug-cc-pVTZ.dat => nitroxyl_exFCI_aug-cc-pVTZ_double.dat} (100%) rename static/data/abs/{pyrazine_CASPT2_6-31+G(d).dat => pyrazine_CASPT2_6-31+G(d)_double.dat} (100%) rename static/data/abs/{pyrazine_CASPT2_aug-cc-pVDZ.dat => pyrazine_CASPT2_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{pyrazine_CASPT2_aug-cc-pVQZ.dat => pyrazine_CASPT2_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{pyrazine_CASPT2_aug-cc-pVTZ.dat => pyrazine_CASPT2_aug-cc-pVTZ_double.dat} (100%) create mode 100644 static/data/abs/pyrazine_CC3_6-31+G(d)_double.dat create mode 100644 static/data/abs/pyrazine_CC3_aug-cc-pVDZ_double.dat create mode 100644 static/data/abs/pyrazine_CC3_aug-cc-pVTZ_double.dat create mode 100644 static/data/abs/pyrazine_CCSDT_6-31+G(d)_double.dat create mode 100644 static/data/abs/pyrazine_CCSDT_aug-cc-pVDZ_double.dat create mode 100644 static/data/abs/pyrazine_CCSDT_double.dat rename static/data/abs/{pyrazine_PC-NEVPT2_6-31+G(d).dat => pyrazine_PC-NEVPT2_6-31+G(d)_double.dat} (100%) rename static/data/abs/{pyrazine_PC-NEVPT2_aug-cc-pVDZ.dat => pyrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{pyrazine_PC-NEVPT2_aug-cc-pVQZ.dat => pyrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{pyrazine_PC-NEVPT2_aug-cc-pVTZ.dat => pyrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat} (100%) rename static/data/abs/{pyrazine_SC-NEVPT2_6-31+G(d).dat => pyrazine_SC-NEVPT2_6-31+G(d)_double.dat} (100%) rename static/data/abs/{pyrazine_SC-NEVPT2_aug-cc-pVDZ.dat => pyrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{pyrazine_SC-NEVPT2_aug-cc-pVQZ.dat => pyrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{pyrazine_SC-NEVPT2_aug-cc-pVTZ.dat => pyrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat} (100%) rename static/data/abs/{tetrazine_CASPT2_6-31+G(d).dat => tetrazine_CASPT2_6-31+G(d)_double.dat} (100%) rename static/data/abs/{tetrazine_CASPT2_aug-cc-pVDZ.dat => tetrazine_CASPT2_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{tetrazine_CASPT2_aug-cc-pVQZ.dat => tetrazine_CASPT2_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{tetrazine_CASPT2_aug-cc-pVTZ.dat => tetrazine_CASPT2_aug-cc-pVTZ_double.dat} (100%) create mode 100644 static/data/abs/tetrazine_CC3_6-31+G(d)_double.dat create mode 100644 static/data/abs/tetrazine_CC3_aug-cc-pVDZ_double.dat rename static/data/abs/{tetrazine_CC3_aug-cc-pVQZ.dat => tetrazine_CC3_aug-cc-pVQZ_double.dat} (100%) create mode 100644 static/data/abs/tetrazine_CC3_aug-cc-pVTZ_double.dat create mode 100644 static/data/abs/tetrazine_CC3_double.dat create mode 100644 static/data/abs/tetrazine_CCSDT_6-31+G(d)_double.dat create mode 100644 static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ_double.dat create mode 100644 static/data/abs/tetrazine_CCSDT_double.dat rename static/data/abs/{tetrazine_PC-NEVPT2_6-31+G(d).dat => tetrazine_PC-NEVPT2_6-31+G(d)_double.dat} (100%) rename static/data/abs/{tetrazine_PC-NEVPT2_aug-cc-pVDZ.dat => tetrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{tetrazine_PC-NEVPT2_aug-cc-pVQZ.dat => tetrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{tetrazine_PC-NEVPT2_aug-cc-pVTZ.dat => tetrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat} (100%) rename static/data/abs/{tetrazine_SC-NEVPT2_6-31+G(d).dat => tetrazine_SC-NEVPT2_6-31+G(d)_double.dat} (100%) rename static/data/abs/{tetrazine_SC-NEVPT2_aug-cc-pVDZ.dat => tetrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat} (100%) rename static/data/abs/{tetrazine_SC-NEVPT2_aug-cc-pVQZ.dat => tetrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat} (100%) rename static/data/abs/{tetrazine_SC-NEVPT2_aug-cc-pVTZ.dat => tetrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat} (100%) diff --git a/static/data/abs/acrolein_CASPT2_6-31+G(d).dat b/static/data/abs/acrolein_CASPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/acrolein_CASPT2_6-31+G(d).dat rename to static/data/abs/acrolein_CASPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/acrolein_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/acrolein_CASPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/acrolein_CASPT2_aug-cc-pVDZ.dat rename to static/data/abs/acrolein_CASPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/acrolein_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/acrolein_CASPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/acrolein_CASPT2_aug-cc-pVQZ.dat rename to static/data/abs/acrolein_CASPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/acrolein_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CASPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/acrolein_CASPT2_aug-cc-pVTZ.dat rename to static/data/abs/acrolein_CASPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/acrolein_CC3_6-31+G(d)_double.dat b/static/data/abs/acrolein_CC3_6-31+G(d)_double.dat new file mode 100644 index 00000000..4f9f5016 --- /dev/null +++ b/static/data/abs/acrolein_CC3_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.21 73 _ false diff --git a/static/data/abs/acrolein_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/acrolein_CC3_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..bb3c8c40 --- /dev/null +++ b/static/data/abs/acrolein_CC3_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.11 75 _ false diff --git a/static/data/abs/acrolein_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/acrolein_CC3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..b203edc8 --- /dev/null +++ b/static/data/abs/acrolein_CC3_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.08 75 _ false diff --git a/static/data/abs/acrolein_MS-CASPT2_6-31+G(d).dat b/static/data/abs/acrolein_MS-CASPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/acrolein_MS-CASPT2_6-31+G(d).dat rename to static/data/abs/acrolein_MS-CASPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ.dat b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ.dat rename to static/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ.dat b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ.dat rename to static/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ.dat b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ.dat rename to static/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/acrolein_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/acrolein_PC-NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/acrolein_PC-NEVPT2_6-31+G(d).dat rename to static/data/abs/acrolein_PC-NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/acrolein_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/acrolein_SC-NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/acrolein_SC-NEVPT2_6-31+G(d).dat rename to static/data/abs/acrolein_SC-NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/acrolein_XMS-CASPT2_6-31+G(d).dat b/static/data/abs/acrolein_XMS-CASPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/acrolein_XMS-CASPT2_6-31+G(d).dat rename to static/data/abs/acrolein_XMS-CASPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ.dat b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ.dat rename to static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ.dat b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ.dat rename to static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ.dat b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ.dat rename to static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/acrolein_exFCI_6-31+G(d).dat b/static/data/abs/acrolein_exFCI_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/acrolein_exFCI_6-31+G(d).dat rename to static/data/abs/acrolein_exFCI_6-31+G(d)_double.dat diff --git a/static/data/abs/acrolein_exFCI_double.dat b/static/data/abs/acrolein_exFCI_double.dat new file mode 100644 index 00000000..5921bbd4 --- /dev/null +++ b/static/data/abs/acrolein_exFCI_double.dat @@ -0,0 +1,12 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : exFCI +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.16 _ _ false + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.41 _ _ false diff --git a/static/data/abs/benzene_CASPT2_6-31+G(d).dat b/static/data/abs/benzene_CASPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/benzene_CASPT2_6-31+G(d).dat rename to static/data/abs/benzene_CASPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/benzene_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/benzene_CASPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/benzene_CASPT2_aug-cc-pVDZ.dat rename to static/data/abs/benzene_CASPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/benzene_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/benzene_CASPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/benzene_CASPT2_aug-cc-pVQZ.dat rename to static/data/abs/benzene_CASPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/benzene_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/benzene_CASPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/benzene_CASPT2_aug-cc-pVTZ.dat rename to static/data/abs/benzene_CASPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/benzene_CASPT2_double.dat b/static/data/abs/benzene_CASPT2_double.dat new file mode 100644 index 00000000..574c1e3f --- /dev/null +++ b/static/data/abs/benzene_CASPT2_double.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : CASPT2 +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.20 _ _ false diff --git a/static/data/abs/benzene_CC3_6-31+G(d)_double.dat b/static/data/abs/benzene_CC3_6-31+G(d)_double.dat new file mode 100644 index 00000000..3a1ba369 --- /dev/null +++ b/static/data/abs/benzene_CC3_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.50 72 _ false diff --git a/static/data/abs/benzene_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/benzene_CC3_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..4039f2eb --- /dev/null +++ b/static/data/abs/benzene_CC3_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.44 72 _ false diff --git a/static/data/abs/benzene_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/benzene_CC3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..25f74bc9 --- /dev/null +++ b/static/data/abs/benzene_CC3_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.38 73 _ false diff --git a/static/data/abs/benzene_CCSDT_6-31+G(d)_double.dat b/static/data/abs/benzene_CCSDT_6-31+G(d)_double.dat new file mode 100644 index 00000000..9c616919 --- /dev/null +++ b/static/data/abs/benzene_CCSDT_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.42 _ _ false diff --git a/static/data/abs/benzene_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/benzene_CCSDT_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..c6503ae7 --- /dev/null +++ b/static/data/abs/benzene_CCSDT_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.38 _ _ false diff --git a/static/data/abs/benzene_MS-CASPT2_6-31+G(d).dat b/static/data/abs/benzene_MS-CASPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/benzene_MS-CASPT2_6-31+G(d).dat rename to static/data/abs/benzene_MS-CASPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ.dat b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ.dat rename to static/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ.dat b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ.dat rename to static/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ.dat b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ.dat rename to static/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/benzene_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/benzene_PC-NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/benzene_PC-NEVPT2_6-31+G(d).dat rename to static/data/abs/benzene_PC-NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/benzene_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/benzene_SC-NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/benzene_SC-NEVPT2_6-31+G(d).dat rename to static/data/abs/benzene_SC-NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/benzene_XMS-CASPT2_6-31+G(d).dat b/static/data/abs/benzene_XMS-CASPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/benzene_XMS-CASPT2_6-31+G(d).dat rename to static/data/abs/benzene_XMS-CASPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ.dat b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ.dat rename to static/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ.dat b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ.dat rename to static/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ.dat b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ.dat rename to static/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/benzene_exFCI_6-31+G(d).dat b/static/data/abs/benzene_exFCI_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/benzene_exFCI_6-31+G(d).dat rename to static/data/abs/benzene_exFCI_6-31+G(d)_double.dat diff --git a/static/data/abs/benzene_exFCI_aug-cc-pVDZ.dat b/static/data/abs/benzene_exFCI_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/benzene_exFCI_aug-cc-pVDZ.dat rename to static/data/abs/benzene_exFCI_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/benzene_exFCI_aug-cc-pVQZ.dat b/static/data/abs/benzene_exFCI_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/benzene_exFCI_aug-cc-pVQZ.dat rename to static/data/abs/benzene_exFCI_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/benzene_exFCI_aug-cc-pVTZ.dat b/static/data/abs/benzene_exFCI_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/benzene_exFCI_aug-cc-pVTZ.dat rename to static/data/abs/benzene_exFCI_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/benzene_exFCI_double.dat b/static/data/abs/benzene_exFCI_double.dat new file mode 100644 index 00000000..741d1d54 --- /dev/null +++ b/static/data/abs/benzene_exFCI_double.dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : exFCI +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.41 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.06 _ _ false diff --git a/static/data/abs/beryllium_CASPT2_6-31+G(d).dat b/static/data/abs/beryllium_CASPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/beryllium_CASPT2_6-31+G(d).dat rename to static/data/abs/beryllium_CASPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/beryllium_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/beryllium_CASPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/beryllium_CASPT2_aug-cc-pVDZ.dat rename to static/data/abs/beryllium_CASPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/beryllium_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/beryllium_CASPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/beryllium_CASPT2_aug-cc-pVQZ.dat rename to static/data/abs/beryllium_CASPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/beryllium_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/beryllium_CASPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/beryllium_CASPT2_aug-cc-pVTZ.dat rename to static/data/abs/beryllium_CASPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/beryllium_CC3_6-31+G(d).dat b/static/data/abs/beryllium_CC3_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/beryllium_CC3_6-31+G(d).dat rename to static/data/abs/beryllium_CC3_6-31+G(d)_double.dat diff --git a/static/data/abs/beryllium_CC3_aug-cc-pVDZ.dat b/static/data/abs/beryllium_CC3_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/beryllium_CC3_aug-cc-pVDZ.dat rename to static/data/abs/beryllium_CC3_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/beryllium_CC3_aug-cc-pVQZ.dat b/static/data/abs/beryllium_CC3_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/beryllium_CC3_aug-cc-pVQZ.dat rename to static/data/abs/beryllium_CC3_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/beryllium_CC3_aug-cc-pVTZ.dat b/static/data/abs/beryllium_CC3_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/beryllium_CC3_aug-cc-pVTZ.dat rename to static/data/abs/beryllium_CC3_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/beryllium_CCSDTQ_6-31+G(d).dat b/static/data/abs/beryllium_CCSDTQ_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/beryllium_CCSDTQ_6-31+G(d).dat rename to static/data/abs/beryllium_CCSDTQ_6-31+G(d)_double.dat diff --git a/static/data/abs/beryllium_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/beryllium_CCSDTQ_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/beryllium_CCSDTQ_aug-cc-pVDZ.dat rename to static/data/abs/beryllium_CCSDTQ_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/beryllium_CCSDTQ_aug-cc-pVQZ.dat b/static/data/abs/beryllium_CCSDTQ_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/beryllium_CCSDTQ_aug-cc-pVQZ.dat rename to static/data/abs/beryllium_CCSDTQ_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/beryllium_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/beryllium_CCSDTQ_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/beryllium_CCSDTQ_aug-cc-pVTZ.dat rename to static/data/abs/beryllium_CCSDTQ_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/beryllium_CCSDT_6-31+G(d).dat b/static/data/abs/beryllium_CCSDT_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/beryllium_CCSDT_6-31+G(d).dat rename to static/data/abs/beryllium_CCSDT_6-31+G(d)_double.dat diff --git a/static/data/abs/beryllium_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/beryllium_CCSDT_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/beryllium_CCSDT_aug-cc-pVDZ.dat rename to static/data/abs/beryllium_CCSDT_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/beryllium_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/beryllium_CCSDT_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/beryllium_CCSDT_aug-cc-pVQZ.dat rename to static/data/abs/beryllium_CCSDT_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/beryllium_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/beryllium_CCSDT_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/beryllium_CCSDT_aug-cc-pVTZ.dat rename to static/data/abs/beryllium_CCSDT_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/beryllium_NEVPT2_6-31+G(d).dat b/static/data/abs/beryllium_NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/beryllium_NEVPT2_6-31+G(d).dat rename to static/data/abs/beryllium_NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/beryllium_NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/beryllium_NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/beryllium_NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/beryllium_NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/beryllium_NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/beryllium_NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/beryllium_NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/beryllium_NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/beryllium_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/beryllium_NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/beryllium_NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/beryllium_NEVPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/beryllium_exFCI_6-31+G(d).dat b/static/data/abs/beryllium_exFCI_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/beryllium_exFCI_6-31+G(d).dat rename to static/data/abs/beryllium_exFCI_6-31+G(d)_double.dat diff --git a/static/data/abs/beryllium_exFCI_aug-cc-pVDZ.dat b/static/data/abs/beryllium_exFCI_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/beryllium_exFCI_aug-cc-pVDZ.dat rename to static/data/abs/beryllium_exFCI_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/beryllium_exFCI_aug-cc-pVQZ.dat b/static/data/abs/beryllium_exFCI_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/beryllium_exFCI_aug-cc-pVQZ.dat rename to static/data/abs/beryllium_exFCI_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/beryllium_exFCI_aug-cc-pVTZ.dat b/static/data/abs/beryllium_exFCI_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/beryllium_exFCI_aug-cc-pVTZ.dat rename to static/data/abs/beryllium_exFCI_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/beryllium_exFCI_double.dat b/static/data/abs/beryllium_exFCI_double.dat new file mode 100644 index 00000000..559afad9 --- /dev/null +++ b/static/data/abs/beryllium_exFCI_double.dat @@ -0,0 +1,12 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : exFCI +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.06 _ _ false + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 6.55 _ _ false diff --git a/static/data/abs/butadiene_CASPT2_6-31+G(d).dat b/static/data/abs/butadiene_CASPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/butadiene_CASPT2_6-31+G(d).dat rename to static/data/abs/butadiene_CASPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/butadiene_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/butadiene_CASPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/butadiene_CASPT2_aug-cc-pVDZ.dat rename to static/data/abs/butadiene_CASPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/butadiene_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/butadiene_CASPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/butadiene_CASPT2_aug-cc-pVQZ.dat rename to static/data/abs/butadiene_CASPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/butadiene_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CASPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/butadiene_CASPT2_aug-cc-pVTZ.dat rename to static/data/abs/butadiene_CASPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/butadiene_CC3_6-31+G(d)_double.dat b/static/data/abs/butadiene_CC3_6-31+G(d)_double.dat new file mode 100644 index 00000000..2d970c6b --- /dev/null +++ b/static/data/abs/butadiene_CC3_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.73 74 _ false diff --git a/static/data/abs/butadiene_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/butadiene_CC3_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..6873e530 --- /dev/null +++ b/static/data/abs/butadiene_CC3_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.68 76 _ false diff --git a/static/data/abs/butadiene_CC3_aug-cc-pVQZ.dat b/static/data/abs/butadiene_CC3_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/butadiene_CC3_aug-cc-pVQZ.dat rename to static/data/abs/butadiene_CC3_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/butadiene_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/butadiene_CC3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..9f01300c --- /dev/null +++ b/static/data/abs/butadiene_CC3_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.67 75 _ false diff --git a/static/data/abs/butadiene_CCSDT_6-31+G(d)_double.dat b/static/data/abs/butadiene_CCSDT_6-31+G(d)_double.dat new file mode 100644 index 00000000..f37d3f58 --- /dev/null +++ b/static/data/abs/butadiene_CCSDT_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.63 _ _ false diff --git a/static/data/abs/butadiene_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/butadiene_CCSDT_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..d62b7925 --- /dev/null +++ b/static/data/abs/butadiene_CCSDT_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.59 _ _ false diff --git a/static/data/abs/butadiene_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/butadiene_PC-NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/butadiene_PC-NEVPT2_6-31+G(d).dat rename to static/data/abs/butadiene_PC-NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/butadiene_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/butadiene_SC-NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/butadiene_SC-NEVPT2_6-31+G(d).dat rename to static/data/abs/butadiene_SC-NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/butadiene_exFCI_6-31+G(d).dat b/static/data/abs/butadiene_exFCI_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/butadiene_exFCI_6-31+G(d).dat rename to static/data/abs/butadiene_exFCI_6-31+G(d)_double.dat diff --git a/static/data/abs/butadiene_exFCI_aug-cc-pVDZ.dat b/static/data/abs/butadiene_exFCI_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/butadiene_exFCI_aug-cc-pVDZ.dat rename to static/data/abs/butadiene_exFCI_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/butadiene_exFCI_aug-cc-pVQZ.dat b/static/data/abs/butadiene_exFCI_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/butadiene_exFCI_aug-cc-pVQZ.dat rename to static/data/abs/butadiene_exFCI_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/butadiene_exFCI_aug-cc-pVTZ.dat b/static/data/abs/butadiene_exFCI_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/butadiene_exFCI_aug-cc-pVTZ.dat rename to static/data/abs/butadiene_exFCI_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/butadiene_exFCI_double.dat b/static/data/abs/butadiene_exFCI_double.dat new file mode 100644 index 00000000..64f0d8ef --- /dev/null +++ b/static/data/abs/butadiene_exFCI_double.dat @@ -0,0 +1,12 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : exFCI +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.55 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 2.11 _ _ false diff --git a/static/data/abs/carbon_dimer_CASPT2_6-31+G(d).dat b/static/data/abs/carbon_dimer_CASPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_CASPT2_6-31+G(d).dat rename to static/data/abs/carbon_dimer_CASPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ.dat rename to static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ.dat rename to static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ.dat rename to static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/carbon_dimer_CC3_6-31+G(d).dat b/static/data/abs/carbon_dimer_CC3_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_CC3_6-31+G(d).dat rename to static/data/abs/carbon_dimer_CC3_6-31+G(d)_double.dat diff --git a/static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ.dat rename to static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ.dat b/static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ.dat rename to static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ.dat rename to static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d).dat b/static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d).dat rename to static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d)_double.dat diff --git a/static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ.dat rename to static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d).dat b/static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d).dat rename to static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d)_double.dat diff --git a/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ.dat rename to static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ.dat rename to static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/carbon_dimer_CCSDT_6-31+G(d).dat b/static/data/abs/carbon_dimer_CCSDT_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_CCSDT_6-31+G(d).dat rename to static/data/abs/carbon_dimer_CCSDT_6-31+G(d)_double.dat diff --git a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ.dat rename to static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ.dat rename to static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ.dat rename to static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d).dat rename to static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d).dat rename to static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/carbon_dimer_exFCI_6-31+G(d).dat b/static/data/abs/carbon_dimer_exFCI_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_exFCI_6-31+G(d).dat rename to static/data/abs/carbon_dimer_exFCI_6-31+G(d)_double.dat diff --git a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ.dat rename to static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ.dat b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ.dat rename to static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ.dat rename to static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/carbon_dimer_exFCI_double.dat b/static/data/abs/carbon_dimer_exFCI_double.dat new file mode 100644 index 00000000..4ae41b9f --- /dev/null +++ b/static/data/abs/carbon_dimer_exFCI_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : exFCI +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.11 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.43 _ _ false diff --git a/static/data/abs/carbon_trimer_CASPT2_6-31+G(d).dat b/static/data/abs/carbon_trimer_CASPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/carbon_trimer_CASPT2_6-31+G(d).dat rename to static/data/abs/carbon_trimer_CASPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/carbon_trimer_CASPT2_aug-cc-pVDZ.dat rename to static/data/abs/carbon_trimer_CASPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/carbon_trimer_CASPT2_aug-cc-pVQZ.dat rename to static/data/abs/carbon_trimer_CASPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/carbon_trimer_CASPT2_aug-cc-pVTZ.dat rename to static/data/abs/carbon_trimer_CASPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/carbon_trimer_CC3_6-31+G(d).dat b/static/data/abs/carbon_trimer_CC3_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/carbon_trimer_CC3_6-31+G(d).dat rename to static/data/abs/carbon_trimer_CC3_6-31+G(d)_double.dat diff --git a/static/data/abs/carbon_trimer_CC3_aug-cc-pVDZ.dat b/static/data/abs/carbon_trimer_CC3_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/carbon_trimer_CC3_aug-cc-pVDZ.dat rename to static/data/abs/carbon_trimer_CC3_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/carbon_trimer_CC3_aug-cc-pVQZ.dat b/static/data/abs/carbon_trimer_CC3_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/carbon_trimer_CC3_aug-cc-pVQZ.dat rename to static/data/abs/carbon_trimer_CC3_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/carbon_trimer_CC3_aug-cc-pVTZ.dat b/static/data/abs/carbon_trimer_CC3_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/carbon_trimer_CC3_aug-cc-pVTZ.dat rename to static/data/abs/carbon_trimer_CC3_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/carbon_trimer_CCSDTQ_6-31+G(d).dat b/static/data/abs/carbon_trimer_CCSDTQ_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/carbon_trimer_CCSDTQ_6-31+G(d).dat rename to static/data/abs/carbon_trimer_CCSDTQ_6-31+G(d)_double.dat diff --git a/static/data/abs/carbon_trimer_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/carbon_trimer_CCSDTQ_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/carbon_trimer_CCSDTQ_aug-cc-pVDZ.dat rename to static/data/abs/carbon_trimer_CCSDTQ_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/carbon_trimer_CCSDT_6-31+G(d).dat b/static/data/abs/carbon_trimer_CCSDT_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/carbon_trimer_CCSDT_6-31+G(d).dat rename to static/data/abs/carbon_trimer_CCSDT_6-31+G(d)_double.dat diff --git a/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/carbon_trimer_CCSDT_aug-cc-pVDZ.dat rename to static/data/abs/carbon_trimer_CCSDT_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/carbon_trimer_CCSDT_aug-cc-pVQZ.dat rename to static/data/abs/carbon_trimer_CCSDT_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/carbon_trimer_CCSDT_aug-cc-pVTZ.dat rename to static/data/abs/carbon_trimer_CCSDT_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/carbon_trimer_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/carbon_trimer_PC-NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/carbon_trimer_PC-NEVPT2_6-31+G(d).dat rename to static/data/abs/carbon_trimer_PC-NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/carbon_trimer_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/carbon_trimer_SC-NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/carbon_trimer_SC-NEVPT2_6-31+G(d).dat rename to static/data/abs/carbon_trimer_SC-NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/carbon_trimer_exFCI_6-31+G(d).dat b/static/data/abs/carbon_trimer_exFCI_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/carbon_trimer_exFCI_6-31+G(d).dat rename to static/data/abs/carbon_trimer_exFCI_6-31+G(d)_double.dat diff --git a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVDZ.dat b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/carbon_trimer_exFCI_aug-cc-pVDZ.dat rename to static/data/abs/carbon_trimer_exFCI_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVQZ.dat b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/carbon_trimer_exFCI_aug-cc-pVQZ.dat rename to static/data/abs/carbon_trimer_exFCI_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVTZ.dat b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/carbon_trimer_exFCI_aug-cc-pVTZ.dat rename to static/data/abs/carbon_trimer_exFCI_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/carbon_trimer_exFCI_double.dat b/static/data/abs/carbon_trimer_exFCI_double.dat new file mode 100644 index 00000000..9f6d4d93 --- /dev/null +++ b/static/data/abs/carbon_trimer_exFCI_double.dat @@ -0,0 +1,11 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : exFCI +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 12.15 _ _ false diff --git a/static/data/abs/ethylene_CASPT2_6-31+G(d).dat b/static/data/abs/ethylene_CASPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/ethylene_CASPT2_6-31+G(d).dat rename to static/data/abs/ethylene_CASPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/ethylene_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/ethylene_CASPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/ethylene_CASPT2_aug-cc-pVDZ.dat rename to static/data/abs/ethylene_CASPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/ethylene_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/ethylene_CASPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/ethylene_CASPT2_aug-cc-pVQZ.dat rename to static/data/abs/ethylene_CASPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/ethylene_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CASPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/ethylene_CASPT2_aug-cc-pVTZ.dat rename to static/data/abs/ethylene_CASPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/ethylene_CC3_6-31+G(d)_double.dat b/static/data/abs/ethylene_CC3_6-31+G(d)_double.dat new file mode 100644 index 00000000..c642954d --- /dev/null +++ b/static/data/abs/ethylene_CC3_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.82 4 _ false diff --git a/static/data/abs/ethylene_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_CC3_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..bd8de2f2 --- /dev/null +++ b/static/data/abs/ethylene_CC3_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.57 15 _ false diff --git a/static/data/abs/ethylene_CC3_aug-cc-pVQZ.dat b/static/data/abs/ethylene_CC3_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/ethylene_CC3_aug-cc-pVQZ.dat rename to static/data/abs/ethylene_CC3_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/ethylene_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/ethylene_CC3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..371c799f --- /dev/null +++ b/static/data/abs/ethylene_CC3_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.42 20 _ false diff --git a/static/data/abs/ethylene_CCSDTQP_6-31+G(d).dat b/static/data/abs/ethylene_CCSDTQP_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/ethylene_CCSDTQP_6-31+G(d).dat rename to static/data/abs/ethylene_CCSDTQP_6-31+G(d)_double.dat diff --git a/static/data/abs/ethylene_CCSDTQ_6-31+G(d)_double.dat b/static/data/abs/ethylene_CCSDTQ_6-31+G(d)_double.dat new file mode 100644 index 00000000..665135e5 --- /dev/null +++ b/static/data/abs/ethylene_CCSDTQ_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.39 _ _ false diff --git a/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..cd76dec4 --- /dev/null +++ b/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.07 _ _ false diff --git a/static/data/abs/ethylene_CCSDT_6-31+G(d)_double.dat b/static/data/abs/ethylene_CCSDT_6-31+G(d)_double.dat new file mode 100644 index 00000000..7ec38c55 --- /dev/null +++ b/static/data/abs/ethylene_CCSDT_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.50 _ _ false diff --git a/static/data/abs/ethylene_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_CCSDT_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..af54f568 --- /dev/null +++ b/static/data/abs/ethylene_CCSDT_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.20 _ _ false diff --git a/static/data/abs/ethylene_MS-CASPT2_6-31+G(d).dat b/static/data/abs/ethylene_MS-CASPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/ethylene_MS-CASPT2_6-31+G(d).dat rename to static/data/abs/ethylene_MS-CASPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ.dat b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ.dat rename to static/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ.dat b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ.dat rename to static/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ.dat b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ.dat rename to static/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/ethylene_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/ethylene_PC-NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/ethylene_PC-NEVPT2_6-31+G(d).dat rename to static/data/abs/ethylene_PC-NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/ethylene_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/ethylene_SC-NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/ethylene_SC-NEVPT2_6-31+G(d).dat rename to static/data/abs/ethylene_SC-NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/ethylene_XMS-CASPT2_6-31+G(d).dat b/static/data/abs/ethylene_XMS-CASPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/ethylene_XMS-CASPT2_6-31+G(d).dat rename to static/data/abs/ethylene_XMS-CASPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVDZ.dat b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVDZ.dat rename to static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ.dat b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ.dat rename to static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVTZ.dat b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVTZ.dat rename to static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/ethylene_exFCI_6-31+G(d).dat b/static/data/abs/ethylene_exFCI_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/ethylene_exFCI_6-31+G(d).dat rename to static/data/abs/ethylene_exFCI_6-31+G(d)_double.dat diff --git a/static/data/abs/ethylene_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_exFCI_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..9959fa38 --- /dev/null +++ b/static/data/abs/ethylene_exFCI_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : exFCI,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.07 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.45 _ _ false diff --git a/static/data/abs/ethylene_exFCI_aug-cc-pVTZ_double.dat b/static/data/abs/ethylene_exFCI_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..e5e0228e --- /dev/null +++ b/static/data/abs/ethylene_exFCI_aug-cc-pVTZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : exFCI,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 12.92 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.35 _ _ false diff --git a/static/data/abs/ethylene_exFCI_double.dat b/static/data/abs/ethylene_exFCI_double.dat new file mode 100644 index 00000000..92410497 --- /dev/null +++ b/static/data/abs/ethylene_exFCI_double.dat @@ -0,0 +1,12 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : exFCI +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 12.15 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.82 _ _ false diff --git a/static/data/abs/formaldehyde_CASPT2_6-31+G(d).dat b/static/data/abs/formaldehyde_CASPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/formaldehyde_CASPT2_6-31+G(d).dat rename to static/data/abs/formaldehyde_CASPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ.dat rename to static/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ.dat rename to static/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ.dat rename to static/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/formaldehyde_CC3_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_CC3_6-31+G(d)_double.dat new file mode 100644 index 00000000..3a2e0869 --- /dev/null +++ b/static/data/abs/formaldehyde_CC3_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 11.49 5 _ false diff --git a/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..070c7ad2 --- /dev/null +++ b/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 11.22 4 _ false diff --git a/static/data/abs/formaldehyde_CC3_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CC3_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/formaldehyde_CC3_aug-cc-pVQZ.dat rename to static/data/abs/formaldehyde_CC3_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..976b1c84 --- /dev/null +++ b/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 11.20 5 _ false diff --git a/static/data/abs/formaldehyde_CCSDTQP_6-31+G(d).dat b/static/data/abs/formaldehyde_CCSDTQP_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/formaldehyde_CCSDTQP_6-31+G(d).dat rename to static/data/abs/formaldehyde_CCSDTQP_6-31+G(d)_double.dat diff --git a/static/data/abs/formaldehyde_CCSDTQ_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_CCSDTQ_6-31+G(d)_double.dat new file mode 100644 index 00000000..268cd9db --- /dev/null +++ b/static/data/abs/formaldehyde_CCSDTQ_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.87 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..354996d5 --- /dev/null +++ b/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.44 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDT_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_CCSDT_6-31+G(d)_double.dat new file mode 100644 index 00000000..6af98de9 --- /dev/null +++ b/static/data/abs/formaldehyde_CCSDT_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 11.10 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..2e01a306 --- /dev/null +++ b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.78 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ.dat rename to static/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ_double.dat b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..fc0410c2 --- /dev/null +++ b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.79 _ _ false diff --git a/static/data/abs/formaldehyde_MS-CASPT2_6-31+G(d).dat b/static/data/abs/formaldehyde_MS-CASPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/formaldehyde_MS-CASPT2_6-31+G(d).dat rename to static/data/abs/formaldehyde_MS-CASPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ.dat rename to static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ.dat rename to static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ.dat rename to static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d).dat rename to static/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/formaldehyde_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/formaldehyde_SC-NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/formaldehyde_SC-NEVPT2_6-31+G(d).dat rename to static/data/abs/formaldehyde_SC-NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/formaldehyde_XMS-CASPT2_6-31+G(d).dat b/static/data/abs/formaldehyde_XMS-CASPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/formaldehyde_XMS-CASPT2_6-31+G(d).dat rename to static/data/abs/formaldehyde_XMS-CASPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVDZ.dat rename to static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ.dat rename to static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ.dat rename to static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/formaldehyde_exFCI_6-31+G(d).dat b/static/data/abs/formaldehyde_exFCI_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/formaldehyde_exFCI_6-31+G(d).dat rename to static/data/abs/formaldehyde_exFCI_6-31+G(d)_double.dat diff --git a/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..9aca7c8a --- /dev/null +++ b/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : exFCI,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.45 _ _ false + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 5.48 _ _ false diff --git a/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ_double.dat b/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..33a65280 --- /dev/null +++ b/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : exFCI,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.35 _ _ false diff --git a/static/data/abs/formaldehyde_exFCI_double.dat b/static/data/abs/formaldehyde_exFCI_double.dat new file mode 100644 index 00000000..59d805d2 --- /dev/null +++ b/static/data/abs/formaldehyde_exFCI_double.dat @@ -0,0 +1,12 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : exFCI +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 9.82 _ _ false + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 5.66 _ _ false diff --git a/static/data/abs/glyoxal_CASPT2_6-31+G(d).dat b/static/data/abs/glyoxal_CASPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/glyoxal_CASPT2_6-31+G(d).dat rename to static/data/abs/glyoxal_CASPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/glyoxal_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/glyoxal_CASPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/glyoxal_CASPT2_aug-cc-pVDZ.dat rename to static/data/abs/glyoxal_CASPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/glyoxal_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/glyoxal_CASPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/glyoxal_CASPT2_aug-cc-pVQZ.dat rename to static/data/abs/glyoxal_CASPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/glyoxal_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CASPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/glyoxal_CASPT2_aug-cc-pVTZ.dat rename to static/data/abs/glyoxal_CASPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/glyoxal_CC3_6-31+G(d)_double.dat b/static/data/abs/glyoxal_CC3_6-31+G(d)_double.dat new file mode 100644 index 00000000..d344d44d --- /dev/null +++ b/static/data/abs/glyoxal_CC3_6-31+G(d)_double.dat @@ -0,0 +1,12 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.74 0 _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.78 65 _ false diff --git a/static/data/abs/glyoxal_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/glyoxal_CC3_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..c577ac10 --- /dev/null +++ b/static/data/abs/glyoxal_CC3_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.70 1 _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.77 67 _ false diff --git a/static/data/abs/glyoxal_CC3_aug-cc-pVQZ.dat b/static/data/abs/glyoxal_CC3_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/glyoxal_CC3_aug-cc-pVQZ.dat rename to static/data/abs/glyoxal_CC3_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/glyoxal_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/glyoxal_CC3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..bf19a36e --- /dev/null +++ b/static/data/abs/glyoxal_CC3_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 1 _ false diff --git a/static/data/abs/glyoxal_CC3_double.dat b/static/data/abs/glyoxal_CC3_double.dat new file mode 100644 index 00000000..0c935b1e --- /dev/null +++ b/static/data/abs/glyoxal_CC3_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CC3 +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.58 _ _ false diff --git a/static/data/abs/glyoxal_CCSDT_6-31+G(d)_double.dat b/static/data/abs/glyoxal_CCSDT_6-31+G(d)_double.dat new file mode 100644 index 00000000..793e4e13 --- /dev/null +++ b/static/data/abs/glyoxal_CCSDT_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.24 _ _ false diff --git a/static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..f5e8da0c --- /dev/null +++ b/static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.22 _ _ false diff --git a/static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ_double.dat b/static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..d02d2b0b --- /dev/null +++ b/static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.35 _ _ false diff --git a/static/data/abs/glyoxal_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/glyoxal_PC-NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/glyoxal_PC-NEVPT2_6-31+G(d).dat rename to static/data/abs/glyoxal_PC-NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/glyoxal_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/glyoxal_SC-NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/glyoxal_SC-NEVPT2_6-31+G(d).dat rename to static/data/abs/glyoxal_SC-NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/glyoxal_exFCI_6-31+G(d).dat b/static/data/abs/glyoxal_exFCI_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/glyoxal_exFCI_6-31+G(d).dat rename to static/data/abs/glyoxal_exFCI_6-31+G(d)_double.dat diff --git a/static/data/abs/glyoxal_exFCI_aug-cc-pVDZ.dat b/static/data/abs/glyoxal_exFCI_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/glyoxal_exFCI_aug-cc-pVDZ.dat rename to static/data/abs/glyoxal_exFCI_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/glyoxal_exFCI_double.dat b/static/data/abs/glyoxal_exFCI_double.dat new file mode 100644 index 00000000..42826ef3 --- /dev/null +++ b/static/data/abs/glyoxal_exFCI_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : exFCI +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.66 _ _ false diff --git a/static/data/abs/hexatriene_CASPT2_6-31+G(d).dat b/static/data/abs/hexatriene_CASPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/hexatriene_CASPT2_6-31+G(d).dat rename to static/data/abs/hexatriene_CASPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/hexatriene_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/hexatriene_CASPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/hexatriene_CASPT2_aug-cc-pVDZ.dat rename to static/data/abs/hexatriene_CASPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/hexatriene_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/hexatriene_CASPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/hexatriene_CASPT2_aug-cc-pVQZ.dat rename to static/data/abs/hexatriene_CASPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/hexatriene_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CASPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/hexatriene_CASPT2_aug-cc-pVTZ.dat rename to static/data/abs/hexatriene_CASPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/hexatriene_CC3_6-31+G(d).dat b/static/data/abs/hexatriene_CC3_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/hexatriene_CC3_6-31+G(d).dat rename to static/data/abs/hexatriene_CC3_6-31+G(d)_double.dat diff --git a/static/data/abs/hexatriene_CC3_aug-cc-pVDZ.dat b/static/data/abs/hexatriene_CC3_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/hexatriene_CC3_aug-cc-pVDZ.dat rename to static/data/abs/hexatriene_CC3_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/hexatriene_CC3_double.dat b/static/data/abs/hexatriene_CC3_double.dat new file mode 100644 index 00000000..b51138b7 --- /dev/null +++ b/static/data/abs/hexatriene_CC3_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CC3 +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.58 _ _ false diff --git a/static/data/abs/hexatriene_CCSDT_6-31+G(d).dat b/static/data/abs/hexatriene_CCSDT_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/hexatriene_CCSDT_6-31+G(d).dat rename to static/data/abs/hexatriene_CCSDT_6-31+G(d)_double.dat diff --git a/static/data/abs/hexatriene_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/hexatriene_PC-NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/hexatriene_PC-NEVPT2_6-31+G(d).dat rename to static/data/abs/hexatriene_PC-NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/hexatriene_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/hexatriene_SC-NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/hexatriene_SC-NEVPT2_6-31+G(d).dat rename to static/data/abs/hexatriene_SC-NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/hexatriene_exFCI_6-31+G(d).dat b/static/data/abs/hexatriene_exFCI_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/hexatriene_exFCI_6-31+G(d).dat rename to static/data/abs/hexatriene_exFCI_6-31+G(d)_double.dat diff --git a/static/data/abs/hexatriene_exFCI_aug-cc-pVDZ.dat b/static/data/abs/hexatriene_exFCI_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/hexatriene_exFCI_aug-cc-pVDZ.dat rename to static/data/abs/hexatriene_exFCI_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/hexatriene_exFCI_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_exFCI_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/hexatriene_exFCI_aug-cc-pVTZ.dat rename to static/data/abs/hexatriene_exFCI_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/hexatriene_exFCI_double.dat b/static/data/abs/hexatriene_exFCI_double.dat new file mode 100644 index 00000000..1803b3db --- /dev/null +++ b/static/data/abs/hexatriene_exFCI_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : exFCI +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 4.72 _ _ false diff --git a/static/data/abs/nitrosomethane_CASPT2_6-31+G(d).dat b/static/data/abs/nitrosomethane_CASPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/nitrosomethane_CASPT2_6-31+G(d).dat rename to static/data/abs/nitrosomethane_CASPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ.dat rename to static/data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ.dat rename to static/data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ.dat rename to static/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/nitrosomethane_CC3_6-31+G(d)_double.dat b/static/data/abs/nitrosomethane_CC3_6-31+G(d)_double.dat new file mode 100644 index 00000000..286e527a --- /dev/null +++ b/static/data/abs/nitrosomethane_CC3_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.73 2 _ false diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..b8423f91 --- /dev/null +++ b/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.75 4 _ false diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ.dat rename to static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..741aa0eb --- /dev/null +++ b/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.76 3 _ false diff --git a/static/data/abs/nitrosomethane_CCSDT_6-31+G(d)_double.dat b/static/data/abs/nitrosomethane_CCSDT_6-31+G(d)_double.dat new file mode 100644 index 00000000..8fd9591e --- /dev/null +++ b/static/data/abs/nitrosomethane_CCSDT_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.26 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..4b281848 --- /dev/null +++ b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.26 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ_double.dat b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..8d34d5ce --- /dev/null +++ b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.29 _ _ false diff --git a/static/data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d).dat rename to static/data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d).dat rename to static/data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/nitrosomethane_exFCI_6-31+G(d).dat b/static/data/abs/nitrosomethane_exFCI_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/nitrosomethane_exFCI_6-31+G(d).dat rename to static/data/abs/nitrosomethane_exFCI_6-31+G(d)_double.dat diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..917e8940 --- /dev/null +++ b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : exFCI,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.84 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.40 _ _ false diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/nitrosomethane_exFCI_aug-cc-pVQZ.dat rename to static/data/abs/nitrosomethane_exFCI_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ_double.dat b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..b9b4811b --- /dev/null +++ b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : exFCI,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.76 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.33 _ _ false diff --git a/static/data/abs/nitrosomethane_exFCI_double.dat b/static/data/abs/nitrosomethane_exFCI_double.dat new file mode 100644 index 00000000..ae505cbc --- /dev/null +++ b/static/data/abs/nitrosomethane_exFCI_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : exFCI +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.72 _ _ false diff --git a/static/data/abs/nitroxyl_CASPT2_6-31+G(d).dat b/static/data/abs/nitroxyl_CASPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/nitroxyl_CASPT2_6-31+G(d).dat rename to static/data/abs/nitroxyl_CASPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ.dat rename to static/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ.dat rename to static/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ.dat rename to static/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/nitroxyl_CC3_6-31+G(d).dat b/static/data/abs/nitroxyl_CC3_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/nitroxyl_CC3_6-31+G(d).dat rename to static/data/abs/nitroxyl_CC3_6-31+G(d)_double.dat diff --git a/static/data/abs/nitroxyl_CC3_aug-cc-pVDZ.dat b/static/data/abs/nitroxyl_CC3_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/nitroxyl_CC3_aug-cc-pVDZ.dat rename to static/data/abs/nitroxyl_CC3_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/nitroxyl_CC3_aug-cc-pVQZ.dat b/static/data/abs/nitroxyl_CC3_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/nitroxyl_CC3_aug-cc-pVQZ.dat rename to static/data/abs/nitroxyl_CC3_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat rename to static/data/abs/nitroxyl_CC3_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/nitroxyl_CCSDTQP_6-31+G(d).dat b/static/data/abs/nitroxyl_CCSDTQP_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/nitroxyl_CCSDTQP_6-31+G(d).dat rename to static/data/abs/nitroxyl_CCSDTQP_6-31+G(d)_double.dat diff --git a/static/data/abs/nitroxyl_CCSDTQ_6-31+G(d).dat b/static/data/abs/nitroxyl_CCSDTQ_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/nitroxyl_CCSDTQ_6-31+G(d).dat rename to static/data/abs/nitroxyl_CCSDTQ_6-31+G(d)_double.dat diff --git a/static/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ.dat rename to static/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/nitroxyl_CCSDT_6-31+G(d).dat b/static/data/abs/nitroxyl_CCSDT_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/nitroxyl_CCSDT_6-31+G(d).dat rename to static/data/abs/nitroxyl_CCSDT_6-31+G(d)_double.dat diff --git a/static/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ.dat rename to static/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ.dat rename to static/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ.dat rename to static/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/nitroxyl_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/nitroxyl_PC-NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/nitroxyl_PC-NEVPT2_6-31+G(d).dat rename to static/data/abs/nitroxyl_PC-NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/nitroxyl_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/nitroxyl_SC-NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/nitroxyl_SC-NEVPT2_6-31+G(d).dat rename to static/data/abs/nitroxyl_SC-NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/nitroxyl_exFCI_6-31+G(d).dat b/static/data/abs/nitroxyl_exFCI_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/nitroxyl_exFCI_6-31+G(d).dat rename to static/data/abs/nitroxyl_exFCI_6-31+G(d)_double.dat diff --git a/static/data/abs/nitroxyl_exFCI_aug-cc-pVDZ.dat b/static/data/abs/nitroxyl_exFCI_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/nitroxyl_exFCI_aug-cc-pVDZ.dat rename to static/data/abs/nitroxyl_exFCI_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/nitroxyl_exFCI_aug-cc-pVQZ.dat b/static/data/abs/nitroxyl_exFCI_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/nitroxyl_exFCI_aug-cc-pVQZ.dat rename to static/data/abs/nitroxyl_exFCI_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/nitroxyl_exFCI_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_exFCI_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/nitroxyl_exFCI_aug-cc-pVTZ.dat rename to static/data/abs/nitroxyl_exFCI_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/pyrazine_CASPT2_6-31+G(d).dat b/static/data/abs/pyrazine_CASPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/pyrazine_CASPT2_6-31+G(d).dat rename to static/data/abs/pyrazine_CASPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/pyrazine_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/pyrazine_CASPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/pyrazine_CASPT2_aug-cc-pVDZ.dat rename to static/data/abs/pyrazine_CASPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/pyrazine_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/pyrazine_CASPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/pyrazine_CASPT2_aug-cc-pVQZ.dat rename to static/data/abs/pyrazine_CASPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/pyrazine_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CASPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/pyrazine_CASPT2_aug-cc-pVTZ.dat rename to static/data/abs/pyrazine_CASPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/pyrazine_CC3_6-31+G(d)_double.dat b/static/data/abs/pyrazine_CC3_6-31+G(d)_double.dat new file mode 100644 index 00000000..f566d503 --- /dev/null +++ b/static/data/abs/pyrazine_CC3_6-31+G(d)_double.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 9.27 7 _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.88 73 _ false diff --git a/static/data/abs/pyrazine_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/pyrazine_CC3_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..a2760769 --- /dev/null +++ b/static/data/abs/pyrazine_CC3_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 9.17 28 _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.77 72 _ false diff --git a/static/data/abs/pyrazine_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/pyrazine_CC3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..782161ce --- /dev/null +++ b/static/data/abs/pyrazine_CC3_aug-cc-pVTZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 9.17 12 _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.69 71 _ false diff --git a/static/data/abs/pyrazine_CCSDT_6-31+G(d)_double.dat b/static/data/abs/pyrazine_CCSDT_6-31+G(d)_double.dat new file mode 100644 index 00000000..a9f9e804 --- /dev/null +++ b/static/data/abs/pyrazine_CCSDT_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.86 _ _ false diff --git a/static/data/abs/pyrazine_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/pyrazine_CCSDT_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..d633563b --- /dev/null +++ b/static/data/abs/pyrazine_CCSDT_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.86 _ _ false diff --git a/static/data/abs/pyrazine_CCSDT_double.dat b/static/data/abs/pyrazine_CCSDT_double.dat new file mode 100644 index 00000000..a9b02224 --- /dev/null +++ b/static/data/abs/pyrazine_CCSDT_double.dat @@ -0,0 +1,11 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : CCSDT +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 4.66 _ _ false diff --git a/static/data/abs/pyrazine_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/pyrazine_PC-NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/pyrazine_PC-NEVPT2_6-31+G(d).dat rename to static/data/abs/pyrazine_PC-NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/pyrazine_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/pyrazine_SC-NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/pyrazine_SC-NEVPT2_6-31+G(d).dat rename to static/data/abs/pyrazine_SC-NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/tetrazine_CASPT2_6-31+G(d).dat b/static/data/abs/tetrazine_CASPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/tetrazine_CASPT2_6-31+G(d).dat rename to static/data/abs/tetrazine_CASPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/tetrazine_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/tetrazine_CASPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/tetrazine_CASPT2_aug-cc-pVDZ.dat rename to static/data/abs/tetrazine_CASPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/tetrazine_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/tetrazine_CASPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/tetrazine_CASPT2_aug-cc-pVQZ.dat rename to static/data/abs/tetrazine_CASPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/tetrazine_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CASPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/tetrazine_CASPT2_aug-cc-pVTZ.dat rename to static/data/abs/tetrazine_CASPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/tetrazine_CC3_6-31+G(d)_double.dat b/static/data/abs/tetrazine_CC3_6-31+G(d)_double.dat new file mode 100644 index 00000000..74fb60a5 --- /dev/null +++ b/static/data/abs/tetrazine_CC3_6-31+G(d)_double.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.22 1 _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.64 0 _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.35 5 _ false diff --git a/static/data/abs/tetrazine_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/tetrazine_CC3_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..e004f069 --- /dev/null +++ b/static/data/abs/tetrazine_CC3_aug-cc-pVDZ_double.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.22 1 _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.62 2 _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.33 5 _ false diff --git a/static/data/abs/tetrazine_CC3_aug-cc-pVQZ.dat b/static/data/abs/tetrazine_CC3_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/tetrazine_CC3_aug-cc-pVQZ.dat rename to static/data/abs/tetrazine_CC3_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/tetrazine_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/tetrazine_CC3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..58dace0d --- /dev/null +++ b/static/data/abs/tetrazine_CC3_aug-cc-pVTZ_double.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.21 1 _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.62 1 _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.35 6 _ false diff --git a/static/data/abs/tetrazine_CC3_double.dat b/static/data/abs/tetrazine_CC3_double.dat new file mode 100644 index 00000000..c988e16c --- /dev/null +++ b/static/data/abs/tetrazine_CC3_double.dat @@ -0,0 +1,12 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CC3 +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.76 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.50 _ _ false diff --git a/static/data/abs/tetrazine_CCSDT_6-31+G(d)_double.dat b/static/data/abs/tetrazine_CCSDT_6-31+G(d)_double.dat new file mode 100644 index 00000000..c8046118 --- /dev/null +++ b/static/data/abs/tetrazine_CCSDT_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.86 _ _ false diff --git a/static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..1c7a643a --- /dev/null +++ b/static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.86 _ _ false diff --git a/static/data/abs/tetrazine_CCSDT_double.dat b/static/data/abs/tetrazine_CCSDT_double.dat new file mode 100644 index 00000000..c731323c --- /dev/null +++ b/static/data/abs/tetrazine_CCSDT_double.dat @@ -0,0 +1,11 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CCSDT +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.66 _ _ false diff --git a/static/data/abs/tetrazine_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/tetrazine_PC-NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/tetrazine_PC-NEVPT2_6-31+G(d).dat rename to static/data/abs/tetrazine_PC-NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/tetrazine_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/tetrazine_SC-NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/tetrazine_SC-NEVPT2_6-31+G(d).dat rename to static/data/abs/tetrazine_SC-NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat From 451ddc0121a21d8da700a22aa15e067a06022642 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Sat, 28 Mar 2020 16:07:53 +0100 Subject: [PATCH 16/25] Add DOUBLETBE format --- tools/lib/data.py | 24 ++++++++++++++++++++++++ 1 file changed, 24 insertions(+) diff --git a/tools/lib/data.py b/tools/lib/data.py index 0812bab7..d1309d3d 100644 --- a/tools/lib/data.py +++ b/tools/lib/data.py @@ -228,6 +228,30 @@ class dataFileBase(object): for dat in value: datalist.append(dat) return datalist + elif format==Format.DOUBLETBE: + datacls=dict() + subtablesMol=getSubtableIndex(table) + for firstMol, lastMol in subtablesMol: + data=AbsDataFile() + data.molecule=str(table[firstMol,0]) + data.method=method("TBE","CBS") + for mytrans in table[firstMol:lastMol+1]: + try: + mathsoup=TexSoup(mytrans[1]) + except: + print(f"Error when parsing latex state: {str(mytransdesc[i])}") + exit(-1) + newCommand.runAll(mathsoup,commands) + mytransdesc=str(mathsoup) + infin=mytransdesc.split(r"\rightarrow") + for i,item in enumerate(infin): + m=re.match(r"^(?P\d)\\[,:;\s]\s*\^(?P\d)(?P\S*)",item.strip()) + infin[i]=state(m.group("number"),m.group("multiplicity"),m.group("sym")) + cell=mytrans[6] + val,unsafe=getValFromCell(cell) + data.excitations.append(excitationValue(infin[0],infin[1],val,isUnsafe=unsafe)) + datalist.append(data) + return datalist def getMetadata(self): dic=OrderedDict() From cb70bcdc6b3c4375063a96e932a99ac1460e0e9a Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Sat, 28 Mar 2020 16:08:10 +0100 Subject: [PATCH 17/25] Add TBE --- static/data/abs/acrolein_TBE_CBS_double.dat | 11 +++++++++++ static/data/abs/benzene_TBE_CBS_double.dat | 12 ++++++++++++ static/data/abs/beryllium_TBE_CBS_double.dat | 11 +++++++++++ static/data/abs/butadiene_TBE_CBS_double.dat | 11 +++++++++++ static/data/abs/carbon_dimer_TBE_CBS_double.dat | 12 ++++++++++++ static/data/abs/carbon_trimer_TBE_CBS_double.dat | 12 ++++++++++++ static/data/abs/ethylene_TBE_CBS_double.dat | 11 +++++++++++ static/data/abs/formaldehyde_TBE_CBS_double.dat | 11 +++++++++++ static/data/abs/glyoxal_TBE_CBS_double.dat | 11 +++++++++++ static/data/abs/hexatriene_TBE_CBS_double.dat | 11 +++++++++++ static/data/abs/nitrosomethane_TBE_CBS_double.dat | 11 +++++++++++ static/data/abs/nitroxyl_TBE_CBS_double.dat | 11 +++++++++++ static/data/abs/pyrazine_TBE_CBS_double.dat | 12 ++++++++++++ static/data/abs/tetrazine_TBE_CBS_double.dat | 13 +++++++++++++ 14 files changed, 160 insertions(+) create mode 100644 static/data/abs/acrolein_TBE_CBS_double.dat create mode 100644 static/data/abs/benzene_TBE_CBS_double.dat create mode 100644 static/data/abs/beryllium_TBE_CBS_double.dat create mode 100644 static/data/abs/butadiene_TBE_CBS_double.dat create mode 100644 static/data/abs/carbon_dimer_TBE_CBS_double.dat create mode 100644 static/data/abs/carbon_trimer_TBE_CBS_double.dat create mode 100644 static/data/abs/ethylene_TBE_CBS_double.dat create mode 100644 static/data/abs/formaldehyde_TBE_CBS_double.dat create mode 100644 static/data/abs/glyoxal_TBE_CBS_double.dat create mode 100644 static/data/abs/hexatriene_TBE_CBS_double.dat create mode 100644 static/data/abs/nitrosomethane_TBE_CBS_double.dat create mode 100644 static/data/abs/nitroxyl_TBE_CBS_double.dat create mode 100644 static/data/abs/pyrazine_TBE_CBS_double.dat create mode 100644 static/data/abs/tetrazine_TBE_CBS_double.dat diff --git a/static/data/abs/acrolein_TBE_CBS_double.dat b/static/data/abs/acrolein_TBE_CBS_double.dat new file mode 100644 index 00000000..8296384a --- /dev/null +++ b/static/data/abs/acrolein_TBE_CBS_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : TBE,CBS +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 3 1 A^\prime _ 7.87 _ _ false diff --git a/static/data/abs/benzene_TBE_CBS_double.dat b/static/data/abs/benzene_TBE_CBS_double.dat new file mode 100644 index 00000000..fb9ac2c9 --- /dev/null +++ b/static/data/abs/benzene_TBE_CBS_double.dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : TBE,CBS +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_{1g} 1 1 E_{2g} _ 8.28 _ _ false + 1 1 A_{1g}{} 2 1 A_{1g} _ 10.54 _ _ false diff --git a/static/data/abs/beryllium_TBE_CBS_double.dat b/static/data/abs/beryllium_TBE_CBS_double.dat new file mode 100644 index 00000000..a2cdeba7 --- /dev/null +++ b/static/data/abs/beryllium_TBE_CBS_double.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : TBE,CBS +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 S 1 1 D _ 7.06 _ _ false diff --git a/static/data/abs/butadiene_TBE_CBS_double.dat b/static/data/abs/butadiene_TBE_CBS_double.dat new file mode 100644 index 00000000..57e2a775 --- /dev/null +++ b/static/data/abs/butadiene_TBE_CBS_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : TBE,CBS +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g _ 6.50 _ _ false diff --git a/static/data/abs/carbon_dimer_TBE_CBS_double.dat b/static/data/abs/carbon_dimer_TBE_CBS_double.dat new file mode 100644 index 00000000..10e0a5a6 --- /dev/null +++ b/static/data/abs/carbon_dimer_TBE_CBS_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : TBE,CBS +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma_g^+ 1 1 \Delta_g _ 2.06 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ _ 2.40 _ _ false diff --git a/static/data/abs/carbon_trimer_TBE_CBS_double.dat b/static/data/abs/carbon_trimer_TBE_CBS_double.dat new file mode 100644 index 00000000..0c7377d0 --- /dev/null +++ b/static/data/abs/carbon_trimer_TBE_CBS_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : TBE,CBS +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 \Sigma_g^+ 1 1 \Delta_g _ 5.23 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ _ 5.86 _ _ false diff --git a/static/data/abs/ethylene_TBE_CBS_double.dat b/static/data/abs/ethylene_TBE_CBS_double.dat new file mode 100644 index 00000000..2ccd36e4 --- /dev/null +++ b/static/data/abs/ethylene_TBE_CBS_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : TBE,CBS +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g _ 12.56 _ _ false diff --git a/static/data/abs/formaldehyde_TBE_CBS_double.dat b/static/data/abs/formaldehyde_TBE_CBS_double.dat new file mode 100644 index 00000000..bf5a93a1 --- /dev/null +++ b/static/data/abs/formaldehyde_TBE_CBS_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : TBE,CBS +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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 3 1 A_1 _ 10.34 _ _ false diff --git a/static/data/abs/glyoxal_TBE_CBS_double.dat b/static/data/abs/glyoxal_TBE_CBS_double.dat new file mode 100644 index 00000000..2296957c --- /dev/null +++ b/static/data/abs/glyoxal_TBE_CBS_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : TBE,CBS +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g _ 5.54 _ _ false diff --git a/static/data/abs/hexatriene_TBE_CBS_double.dat b/static/data/abs/hexatriene_TBE_CBS_double.dat new file mode 100644 index 00000000..113832df --- /dev/null +++ b/static/data/abs/hexatriene_TBE_CBS_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : TBE,CBS +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g _ 5.75 _ _ false diff --git a/static/data/abs/nitrosomethane_TBE_CBS_double.dat b/static/data/abs/nitrosomethane_TBE_CBS_double.dat new file mode 100644 index 00000000..b9286a9a --- /dev/null +++ b/static/data/abs/nitrosomethane_TBE_CBS_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : TBE,CBS +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime _ 4.74 _ _ false diff --git a/static/data/abs/nitroxyl_TBE_CBS_double.dat b/static/data/abs/nitroxyl_TBE_CBS_double.dat new file mode 100644 index 00000000..1c26b308 --- /dev/null +++ b/static/data/abs/nitroxyl_TBE_CBS_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : TBE,CBS +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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^\prime 2 1 A^\prime _ 4.32 _ _ false diff --git a/static/data/abs/pyrazine_TBE_CBS_double.dat b/static/data/abs/pyrazine_TBE_CBS_double.dat new file mode 100644 index 00000000..cb1682b1 --- /dev/null +++ b/static/data/abs/pyrazine_TBE_CBS_double.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : TBE,CBS +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g _ 8.04 _ _ false + 1 1 A_g 3 1 A_g _ 8.69 _ _ false diff --git a/static/data/abs/tetrazine_TBE_CBS_double.dat b/static/data/abs/tetrazine_TBE_CBS_double.dat new file mode 100644 index 00000000..42ba4f20 --- /dev/null +++ b/static/data/abs/tetrazine_TBE_CBS_double.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : TBE,CBS +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# 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_g 2 1 A_g _ 4.60 _ _ false + 1 1 A_g 1 1 B_{3g} _ 6.14 _ _ false + 1 1 A_g 1 3 B_{3g} _ 5.51 _ _ false From 6d117915f5f532638d04039b6c22b77497821b46 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Mon, 30 Mar 2020 15:41:25 +0200 Subject: [PATCH 18/25] Remove T1>50 assetion for QUEST#2 --- static/js/data.js | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/static/js/data.js b/static/js/data.js index 0c677d43..16eead70 100644 --- a/static/js/data.js +++ b/static/js/data.js @@ -339,8 +339,10 @@ class dataFileBase { } }); console.assert(double.length===0,"Double found",double,dat.molecule,dat.method.toString()) - for (const ex of dat.excitations) { - console.assert(Number.isNaN(ex.T1.valueOf()) | ex.T1>50 | ex.isUnsafe==true,"Must be unsafe",dat,ex) + if (dat.DOI.string!=="10.1021/acs.jctc.8b01205") { + 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 c742aa9b4fd428823f3f63b04a7d401fd8bfead8 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Tue, 31 Mar 2020 14:28:45 +0200 Subject: [PATCH 19/25] Get type from CASPT2 if set is QUEST2 --- content/multipledataset.html | 14 ++++++++++---- 1 file changed, 10 insertions(+), 4 deletions(-) diff --git a/content/multipledataset.html b/content/multipledataset.html index 59cd70be..9f8e852e 100644 --- a/content/multipledataset.html +++ b/content/multipledataset.html @@ -106,10 +106,16 @@ draft: false const subdoi = sub.filter(d => d.DOI.string === doi) for (mol of uniq(subdoi.map(d => d.molecule))) { const submol = subdoi.filter(d => d.molecule === mol) - const TBE = submol.find((d) => d.method.isTBE) - if (TBE !== undefined) { - for (dat of submol.filter((d) => d !== TBE)) { - dat.CopyExcitationsTypeFrom(TBE) + const source = submol.find((d) => { + if (d.DOI.string==="10.1021/acs.jctc.8b01205") { + return d.method.name==="CASPT2" && d.method.basis==="aug-cc-pVDZ" + } else { + return d.method.isTBE + } + }) + if (source !== undefined) { + for (dat of submol.filter((d) => d !== source)) { + dat.CopyExcitationsTypeFrom(source) } } } From 29f49363451d00dd83c36fa697df045b487fdc73 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Tue, 31 Mar 2020 14:31:19 +0200 Subject: [PATCH 20/25] Fix symmetry for the second excitation of TBE CBS of benzene --- static/data/abs/benzene_TBE_CBS_double.dat | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/static/data/abs/benzene_TBE_CBS_double.dat b/static/data/abs/benzene_TBE_CBS_double.dat index fb9ac2c9..89293b14 100644 --- a/static/data/abs/benzene_TBE_CBS_double.dat +++ b/static/data/abs/benzene_TBE_CBS_double.dat @@ -9,4 +9,4 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 1 1 E_{2g} _ 8.28 _ _ false - 1 1 A_{1g}{} 2 1 A_{1g} _ 10.54 _ _ false + 1 1 A_{1g} 2 1 A_{1g} _ 10.54 _ _ false From 81ff09e221a902ed62b07b589fa9793f66b7be85 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Wed, 1 Apr 2020 13:03:45 +0200 Subject: [PATCH 21/25] Add double TBE example to documentation --- docs/example-double-tbe.tex | 41 +++++++++++++++++++++++++++++++++++++ 1 file changed, 41 insertions(+) create mode 100644 docs/example-double-tbe.tex diff --git a/docs/example-double-tbe.tex b/docs/example-double-tbe.tex new file mode 100644 index 00000000..ccb79c84 --- /dev/null +++ b/docs/example-double-tbe.tex @@ -0,0 +1,41 @@ +\newcommand{\Pop}{6-31+G(d)} +\newcommand{\AVDZ}{aug-cc-pVDZ} +\newcommand{\AVTZ}{aug-cc-pVTZ} +\newcommand{\DAVTZ}{d-aug-cc-pVTZ} +\newcommand{\AVQZ}{aug-cc-pVQZ} +\newcommand{\DAVQZ}{d-aug-cc-pVQZ} +\newcommand{\TAVQZ}{t-aug-cc-pVQZ} +\newcommand{\AVFZ}{aug-cc-pV5Z} +\newcommand{\DAVFZ}{d-aug-cc-pV5Z} +\newcommand{\ra}{\rightarrow} +\newcommand{\pis}{\pi^\star} +\newcommand{\si}{\sigma} +\newcommand{\sis}{\sigma^\star} +\newcommand{\nO}{n_\text{O}} +\newcommand{\nN}{n_\text{N}} + +\begin{tabular} + Molecule & Transition & \multicolumn{2}{c}{Reference} & \multicolumn{2}{c}{Correction} & \multicolumnc{TBE} \\ + & & Level R/SB & $\Delta E_\text{R/SB}$ + & Level C/LB & $\Delta E_\text{C/LB} - \Delta E_\text{C/SB}$ &\\ + Acrolein & $1\,^1A^\prime \ra 3\,^1A^\prime$ & exFCI/6-31+G(d) & 8.00 & CC3/AVTZ & -0.13 & 7.87 \\ + Benzene & $1\,^1A_{1g} \ra 1\,^1E_{2g}$ & exFCI/6-31+G(d) & 8.40 & CC3/AVTZ & -0.12 & 8.28 \\ + & $1\,^1A_{1g} \ra 2\,^1A_{1g}$ & XMS-CASPT2/AVQZ & 10.54 & \cdash & \cdash & 10.54 \\ + Beryllium & $1\,^1S \ra 1\,^1D$ & Ref.~\onlinecite{Galvez_2002} & 7.06 & \cdash & \cdash & 7.06 \\ + Butadiene & $1\,^1A_g \ra 2\,^1A_g$ & exFCI/AVDZ & 6.51 & CC3/AVQZ & -0.01 & 6.50 \\ + Carbon dimer & $1\,^1\Sigma_g^+ \ra 1\,^1\Delta_g$ & exFCI/AVQZ & 2.06 & \cdash & \cdash & 2.06 \\ + & $1\,^1\Sigma_g^+ \ra 2\,^1\Sigma_g^+$ & exFCI/AVQZ & 2.40 & \cdash & \cdash & 2.40 \\ + Carbon trimer & $1\,^1\Sigma_g^+ \ra 1\,^1\Delta_g$ & exFCI/AVQZ & 5.23 & \cdash & \cdash & 5.23 \\ + & $1\,^1\Sigma_g^+ \ra 2\,^1\Sigma_g^+$ & exFCI/AVQZ & 5.86 & \cdash & \cdash & 5.86 \\ + Ethylene & $1\,^1A_g \ra 2\,^1A_g$ & exFCI/AVTZ & 12.92 & CC3/AVQZ & -0.36 & 12.56 \\ + Formaldehyde & $1\,^1A_1 \ra 3\,^1A_1$ & exFCI/AVTZ & 10.35 & CC3/AVQZ & -0.01 & 10.34 \\ + Glyoxal & $1\,^1A_g \ra 2\,^1A_g$ & exFCI/AVDZ & 5.48 & CC3/AVQZ & +0.06 & 5.54 \\ + Hexatriene & $1\,^1A_g \ra 2\,^1A_g$ & CC3/AVDZ & 5.77 & PC-NEVPT2/AVQZ & -0.02 & 5.75 \\ + Nitrosomethane & $1\,^1A^\prime \ra 2\,^1A^\prime$ & exFCI/AVTZ & 4.76 & CC3/AVQZ & -0.02 & 4.74 \\ + Nitroxyl & $1\,^1A^\prime \ra 2\,^1A^\prime$ & exFCI/AVQZ & 4.32 & \cdash & \cdash & 4.32 \\ + Pyrazine & $1\,^1A_g \ra 2\,^1A_g$ & PC-NEVPT2/AVQZ & 8.04 & \cdash & \cdash & 8.04 \\ + & $1\,^1A_g \ra 3\,^1A_g$ & CC3/AVTZ & 8.69 & PC-NEVPT2/AVQZ & +0.00 & 8.69 \\ + Tetrazine & $1\,^1A_g \ra 2\,^1A_g$ & PC-NEVPT2/AVQZ & 4.60 & \cdash & \cdash & 4.60 \\ + & $1\,^1A_g \ra 1\,^1B_{3g}$ & PC-NEVPT2/AVQZ & 6.14 & \cdash & \cdash & 6.14 \\ + & $1\,^1A_g \ra 1\,^3B_{3g}$ & PC-NEVPT2/AVQZ & 5.51 & \cdash & \cdash & 5.51 \\ +\end{tabular} \ No newline at end of file From d50b3b5ecac3035275afd4df07e45ffd6b03dcbb Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Thu, 2 Apr 2020 17:13:15 +0200 Subject: [PATCH 22/25] Add the best %T1 to TBE --- static/data/abs/acrolein_TBE_CBS_double.dat | 2 +- static/data/abs/benzene_TBE_CBS_double.dat | 2 +- static/data/abs/beryllium_TBE_CBS_double.dat | 2 +- static/data/abs/butadiene_TBE_CBS_double.dat | 2 +- static/data/abs/carbon_dimer_TBE_CBS_double.dat | 4 ++-- static/data/abs/carbon_trimer_TBE_CBS_double.dat | 4 ++-- static/data/abs/ethylene_TBE_CBS_double.dat | 2 +- static/data/abs/formaldehyde_TBE_CBS_double.dat | 2 +- static/data/abs/glyoxal_TBE_CBS_double.dat | 2 +- static/data/abs/hexatriene_TBE_CBS_double.dat | 2 +- static/data/abs/nitrosomethane_TBE_CBS_double.dat | 2 +- static/data/abs/nitroxyl_TBE_CBS_double.dat | 2 +- static/data/abs/pyrazine_TBE_CBS_double.dat | 4 ++-- static/data/abs/tetrazine_TBE_CBS_double.dat | 6 +++--- 14 files changed, 19 insertions(+), 19 deletions(-) diff --git a/static/data/abs/acrolein_TBE_CBS_double.dat b/static/data/abs/acrolein_TBE_CBS_double.dat index 8296384a..7c387ac3 100644 --- a/static/data/abs/acrolein_TBE_CBS_double.dat +++ b/static/data/abs/acrolein_TBE_CBS_double.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^\prime 3 1 A^\prime _ 7.87 _ _ false + 1 1 A^\prime 3 1 A^\prime _ 7.87 75 _ false diff --git a/static/data/abs/benzene_TBE_CBS_double.dat b/static/data/abs/benzene_TBE_CBS_double.dat index 89293b14..f774a14e 100644 --- a/static/data/abs/benzene_TBE_CBS_double.dat +++ b/static/data/abs/benzene_TBE_CBS_double.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_{1g} 1 1 E_{2g} _ 8.28 _ _ false + 1 1 A_{1g} 1 1 E_{2g} _ 8.28 73 _ false 1 1 A_{1g} 2 1 A_{1g} _ 10.54 _ _ false diff --git a/static/data/abs/beryllium_TBE_CBS_double.dat b/static/data/abs/beryllium_TBE_CBS_double.dat index a2cdeba7..ee7fdec2 100644 --- a/static/data/abs/beryllium_TBE_CBS_double.dat +++ b/static/data/abs/beryllium_TBE_CBS_double.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 S 1 1 D _ 7.06 _ _ false + 1 1 S 1 1 D _ 7.06 34 _ false diff --git a/static/data/abs/butadiene_TBE_CBS_double.dat b/static/data/abs/butadiene_TBE_CBS_double.dat index 57e2a775..035ba990 100644 --- a/static/data/abs/butadiene_TBE_CBS_double.dat +++ b/static/data/abs/butadiene_TBE_CBS_double.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_g 2 1 A_g _ 6.50 _ _ false + 1 1 A_g 2 1 A_g _ 6.50 75 _ false diff --git a/static/data/abs/carbon_dimer_TBE_CBS_double.dat b/static/data/abs/carbon_dimer_TBE_CBS_double.dat index 10e0a5a6..a3d2849d 100644 --- a/static/data/abs/carbon_dimer_TBE_CBS_double.dat +++ b/static/data/abs/carbon_dimer_TBE_CBS_double.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 \Sigma_g^+ 1 1 \Delta_g _ 2.06 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ _ 2.40 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g _ 2.06 0 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ _ 2.40 0 _ false diff --git a/static/data/abs/carbon_trimer_TBE_CBS_double.dat b/static/data/abs/carbon_trimer_TBE_CBS_double.dat index 0c7377d0..6b4a1757 100644 --- a/static/data/abs/carbon_trimer_TBE_CBS_double.dat +++ b/static/data/abs/carbon_trimer_TBE_CBS_double.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 \Sigma_g^+ 1 1 \Delta_g _ 5.23 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ _ 5.86 _ _ false + 1 1 \Sigma_g^+ 1 1 \Delta_g _ 5.23 1 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ _ 5.86 1 _ false diff --git a/static/data/abs/ethylene_TBE_CBS_double.dat b/static/data/abs/ethylene_TBE_CBS_double.dat index 2ccd36e4..802d5023 100644 --- a/static/data/abs/ethylene_TBE_CBS_double.dat +++ b/static/data/abs/ethylene_TBE_CBS_double.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_g 2 1 A_g _ 12.56 _ _ false + 1 1 A_g 2 1 A_g _ 12.56 61 _ false diff --git a/static/data/abs/formaldehyde_TBE_CBS_double.dat b/static/data/abs/formaldehyde_TBE_CBS_double.dat index bf5a93a1..d6d1a02a 100644 --- a/static/data/abs/formaldehyde_TBE_CBS_double.dat +++ b/static/data/abs/formaldehyde_TBE_CBS_double.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 3 1 A_1 _ 10.34 _ _ false + 1 1 A_1 3 1 A_1 _ 10.34 34 _ false diff --git a/static/data/abs/glyoxal_TBE_CBS_double.dat b/static/data/abs/glyoxal_TBE_CBS_double.dat index 2296957c..ad79731c 100644 --- a/static/data/abs/glyoxal_TBE_CBS_double.dat +++ b/static/data/abs/glyoxal_TBE_CBS_double.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_g 2 1 A_g _ 5.54 _ _ false + 1 1 A_g 2 1 A_g _ 5.54 1 _ false diff --git a/static/data/abs/hexatriene_TBE_CBS_double.dat b/static/data/abs/hexatriene_TBE_CBS_double.dat index 113832df..4fc53d63 100644 --- a/static/data/abs/hexatriene_TBE_CBS_double.dat +++ b/static/data/abs/hexatriene_TBE_CBS_double.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_g 2 1 A_g _ 5.75 _ _ false + 1 1 A_g 2 1 A_g _ 5.75 67 _ false diff --git a/static/data/abs/nitrosomethane_TBE_CBS_double.dat b/static/data/abs/nitrosomethane_TBE_CBS_double.dat index b9286a9a..d2577d19 100644 --- a/static/data/abs/nitrosomethane_TBE_CBS_double.dat +++ b/static/data/abs/nitrosomethane_TBE_CBS_double.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^\prime 2 1 A^\prime _ 4.74 _ _ false + 1 1 A^\prime 2 1 A^\prime _ 4.74 2 _ false diff --git a/static/data/abs/nitroxyl_TBE_CBS_double.dat b/static/data/abs/nitroxyl_TBE_CBS_double.dat index 1c26b308..ffa3e684 100644 --- a/static/data/abs/nitroxyl_TBE_CBS_double.dat +++ b/static/data/abs/nitroxyl_TBE_CBS_double.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^\prime 2 1 A^\prime _ 4.32 _ _ false + 1 1 A^\prime 2 1 A^\prime _ 4.32 0 _ false diff --git a/static/data/abs/pyrazine_TBE_CBS_double.dat b/static/data/abs/pyrazine_TBE_CBS_double.dat index cb1682b1..e3ff3829 100644 --- a/static/data/abs/pyrazine_TBE_CBS_double.dat +++ b/static/data/abs/pyrazine_TBE_CBS_double.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_g 2 1 A_g _ 8.04 _ _ false - 1 1 A_g 3 1 A_g _ 8.69 _ _ false + 1 1 A_g 2 1 A_g _ 8.04 12 _ false + 1 1 A_g 3 1 A_g _ 8.69 71 _ false diff --git a/static/data/abs/tetrazine_TBE_CBS_double.dat b/static/data/abs/tetrazine_TBE_CBS_double.dat index 42ba4f20..454e9a37 100644 --- a/static/data/abs/tetrazine_TBE_CBS_double.dat +++ b/static/data/abs/tetrazine_TBE_CBS_double.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_g 2 1 A_g _ 4.60 _ _ false - 1 1 A_g 1 1 B_{3g} _ 6.14 _ _ false - 1 1 A_g 1 3 B_{3g} _ 5.51 _ _ false + 1 1 A_g 2 1 A_g _ 4.60 1 _ false + 1 1 A_g 1 1 B_{3g} _ 6.14 1 _ false + 1 1 A_g 1 3 B_{3g} _ 5.51 6 _ false From faef08c79fd65277d64acb617f42661132dfa3e6 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Wed, 8 Apr 2020 15:30:13 +0200 Subject: [PATCH 23/25] Remove unnescesary files --- static/data/abs/acrolein_exFCI_double.dat | 12 ------------ static/data/abs/benzene_exFCI_double.dat | 12 ------------ static/data/abs/beryllium_exFCI_double.dat | 12 ------------ static/data/abs/butadiene_exFCI_double.dat | 12 ------------ static/data/abs/carbon_dimer_exFCI_double.dat | 12 ------------ static/data/abs/carbon_trimer_exFCI_double.dat | 11 ----------- static/data/abs/ethylene_exFCI_double.dat | 12 ------------ static/data/abs/formaldehyde_exFCI_double.dat | 12 ------------ static/data/abs/glyoxal_CC3_double.dat | 11 ----------- static/data/abs/glyoxal_exFCI_double.dat | 11 ----------- static/data/abs/hexatriene_CC3_double.dat | 11 ----------- static/data/abs/hexatriene_exFCI_double.dat | 11 ----------- static/data/abs/nitrosomethane_exFCI_double.dat | 11 ----------- static/data/abs/pyrazine_CCSDT_double.dat | 11 ----------- static/data/abs/tetrazine_CC3_double.dat | 12 ------------ static/data/abs/tetrazine_CCSDT_double.dat | 11 ----------- 16 files changed, 184 deletions(-) delete mode 100644 static/data/abs/acrolein_exFCI_double.dat delete mode 100644 static/data/abs/benzene_exFCI_double.dat delete mode 100644 static/data/abs/beryllium_exFCI_double.dat delete mode 100644 static/data/abs/butadiene_exFCI_double.dat delete mode 100644 static/data/abs/carbon_dimer_exFCI_double.dat delete mode 100644 static/data/abs/carbon_trimer_exFCI_double.dat delete mode 100644 static/data/abs/ethylene_exFCI_double.dat delete mode 100644 static/data/abs/formaldehyde_exFCI_double.dat delete mode 100644 static/data/abs/glyoxal_CC3_double.dat delete mode 100644 static/data/abs/glyoxal_exFCI_double.dat delete mode 100644 static/data/abs/hexatriene_CC3_double.dat delete mode 100644 static/data/abs/hexatriene_exFCI_double.dat delete mode 100644 static/data/abs/nitrosomethane_exFCI_double.dat delete mode 100644 static/data/abs/pyrazine_CCSDT_double.dat delete mode 100644 static/data/abs/tetrazine_CC3_double.dat delete mode 100644 static/data/abs/tetrazine_CCSDT_double.dat diff --git a/static/data/abs/acrolein_exFCI_double.dat b/static/data/abs/acrolein_exFCI_double.dat deleted file mode 100644 index 5921bbd4..00000000 --- a/static/data/abs/acrolein_exFCI_double.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Acrolein -# Comment : -# code : -# method : exFCI -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.16 _ _ false - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.41 _ _ false diff --git a/static/data/abs/benzene_exFCI_double.dat b/static/data/abs/benzene_exFCI_double.dat deleted file mode 100644 index 741d1d54..00000000 --- a/static/data/abs/benzene_exFCI_double.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Benzene -# Comment : -# code : -# method : exFCI -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.41 _ _ false - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.06 _ _ false diff --git a/static/data/abs/beryllium_exFCI_double.dat b/static/data/abs/beryllium_exFCI_double.dat deleted file mode 100644 index 559afad9..00000000 --- a/static/data/abs/beryllium_exFCI_double.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Beryllium -# Comment : -# code : -# method : exFCI -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.06 _ _ false - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 6.55 _ _ false diff --git a/static/data/abs/butadiene_exFCI_double.dat b/static/data/abs/butadiene_exFCI_double.dat deleted file mode 100644 index 64f0d8ef..00000000 --- a/static/data/abs/butadiene_exFCI_double.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Butadiene -# Comment : -# code : -# method : exFCI -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.55 _ _ false - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 2.11 _ _ false diff --git a/static/data/abs/carbon_dimer_exFCI_double.dat b/static/data/abs/carbon_dimer_exFCI_double.dat deleted file mode 100644 index 4ae41b9f..00000000 --- a/static/data/abs/carbon_dimer_exFCI_double.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Carbon dimer -# Comment : -# code : -# method : exFCI -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.11 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.43 _ _ false diff --git a/static/data/abs/carbon_trimer_exFCI_double.dat b/static/data/abs/carbon_trimer_exFCI_double.dat deleted file mode 100644 index 9f6d4d93..00000000 --- a/static/data/abs/carbon_trimer_exFCI_double.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Carbon trimer -# Comment : -# code : -# method : exFCI -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 12.15 _ _ false diff --git a/static/data/abs/ethylene_exFCI_double.dat b/static/data/abs/ethylene_exFCI_double.dat deleted file mode 100644 index 92410497..00000000 --- a/static/data/abs/ethylene_exFCI_double.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Ethylene -# Comment : -# code : -# method : exFCI -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 12.15 _ _ false - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.82 _ _ false diff --git a/static/data/abs/formaldehyde_exFCI_double.dat b/static/data/abs/formaldehyde_exFCI_double.dat deleted file mode 100644 index 59d805d2..00000000 --- a/static/data/abs/formaldehyde_exFCI_double.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Formaldehyde -# Comment : -# code : -# method : exFCI -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 9.82 _ _ false - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 5.66 _ _ false diff --git a/static/data/abs/glyoxal_CC3_double.dat b/static/data/abs/glyoxal_CC3_double.dat deleted file mode 100644 index 0c935b1e..00000000 --- a/static/data/abs/glyoxal_CC3_double.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Glyoxal -# Comment : -# code : -# method : CC3 -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.58 _ _ false diff --git a/static/data/abs/glyoxal_exFCI_double.dat b/static/data/abs/glyoxal_exFCI_double.dat deleted file mode 100644 index 42826ef3..00000000 --- a/static/data/abs/glyoxal_exFCI_double.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Glyoxal -# Comment : -# code : -# method : exFCI -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.66 _ _ false diff --git a/static/data/abs/hexatriene_CC3_double.dat b/static/data/abs/hexatriene_CC3_double.dat deleted file mode 100644 index b51138b7..00000000 --- a/static/data/abs/hexatriene_CC3_double.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Hexatriene -# Comment : -# code : -# method : CC3 -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.58 _ _ false diff --git a/static/data/abs/hexatriene_exFCI_double.dat b/static/data/abs/hexatriene_exFCI_double.dat deleted file mode 100644 index 1803b3db..00000000 --- a/static/data/abs/hexatriene_exFCI_double.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Hexatriene -# Comment : -# code : -# method : exFCI -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 4.72 _ _ false diff --git a/static/data/abs/nitrosomethane_exFCI_double.dat b/static/data/abs/nitrosomethane_exFCI_double.dat deleted file mode 100644 index ae505cbc..00000000 --- a/static/data/abs/nitrosomethane_exFCI_double.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Nitrosomethane -# Comment : -# code : -# method : exFCI -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.72 _ _ false diff --git a/static/data/abs/pyrazine_CCSDT_double.dat b/static/data/abs/pyrazine_CCSDT_double.dat deleted file mode 100644 index a9b02224..00000000 --- a/static/data/abs/pyrazine_CCSDT_double.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Pyrazine -# Comment : -# code : -# method : CCSDT -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 4.66 _ _ false diff --git a/static/data/abs/tetrazine_CC3_double.dat b/static/data/abs/tetrazine_CC3_double.dat deleted file mode 100644 index c988e16c..00000000 --- a/static/data/abs/tetrazine_CC3_double.dat +++ /dev/null @@ -1,12 +0,0 @@ -# Molecule : Tetrazine -# Comment : -# code : -# method : CC3 -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.76 _ _ false - 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.50 _ _ false diff --git a/static/data/abs/tetrazine_CCSDT_double.dat b/static/data/abs/tetrazine_CCSDT_double.dat deleted file mode 100644 index c731323c..00000000 --- a/static/data/abs/tetrazine_CCSDT_double.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Tetrazine -# Comment : -# code : -# method : CCSDT -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.66 _ _ false From 4a1ff51f70a5c293007cca74698fb322f23cfbc3 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Thu, 9 Apr 2020 15:06:56 +0200 Subject: [PATCH 24/25] Fix python for DOUBLECOLUMN format --- tools/lib/data.py | 19 ++++++++++--------- 1 file changed, 10 insertions(+), 9 deletions(-) diff --git a/tools/lib/data.py b/tools/lib/data.py index d1309d3d..106ff094 100644 --- a/tools/lib/data.py +++ b/tools/lib/data.py @@ -146,9 +146,10 @@ class dataFileBase(object): subtablesMol=getSubtableIndex(table) for firstMol, lastMol in subtablesMol: mymolecule=str(table[firstMol,0]) - subtablestrans=getSubtableIndex(table[firstMol:lastMol+1,:],firstindex=0,column=1,count=2) + moltable=table[firstMol:lastMol+1,:] + subtablestrans=getSubtableIndex(moltable,firstindex=0,column=1,count=2) for firstTrans,lastTrans in subtablestrans: - mytrans=table[firstMol+firstTrans:firstMol+lastTrans+1,:] + mytrans=moltable[firstTrans:lastTrans+1,:] mytransdesc=mytrans[0:2,1] for i in range(2): try: @@ -158,11 +159,11 @@ class dataFileBase(object): exit(-1) newCommand.runAll(mathsoup,commands) mytransdesc[i]=str(mathsoup) - for col in range(3,np.size(table,1)): - col=table[:,col] - mybasis=str(col[1]) - for index,cell in enumerate(col[firstMol+firstTrans:firstMol+lastTrans+1]): - methodnameAT1=str(table[firstMol+firstTrans+index,2]) + for colindex in range(3,np.size(table,1)): + col=mytrans[:,colindex] + mybasis=str(table[1,colindex]) + for index,cell in enumerate(col): + methodnameAT1=str(mytrans[index,2]) PTString=r"($\%T_1$)" HasT1=methodnameAT1.endswith(PTString) if HasT1: @@ -192,8 +193,8 @@ class dataFileBase(object): m=re.match(r"^(?P\d)\\[,:;\s]\s*\^(?P\d)(?P\S*)",item.strip()) infin[i]=state(m.group("number"),m.group("multiplicity"),m.group("sym")) data.excitations.append(excitationValue(infin[0],infin[1],val,type=mytransdesc[1],isUnsafe=unsafe,T1=T1)) - for value in datacls.values(): - datalist.append(value) + for value in datacls.values(): + datalist.append(value) return datalist elif format==Format.TBE: subtablesindex=getSubtableIndex(table) From b28a783e5d4154369cf9cded26d95b50320f851c Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Thu, 9 Apr 2020 15:08:37 +0200 Subject: [PATCH 25/25] Fix generated files for QUEST#2 --- static/data/abs/acrolein_exFCI_6-31+G(d)_double.dat | 1 - static/data/abs/benzene_exFCI_6-31+G(d)_double.dat | 1 - static/data/abs/benzene_exFCI_aug-cc-pVDZ_double.dat | 11 ----------- static/data/abs/benzene_exFCI_aug-cc-pVQZ_double.dat | 11 ----------- static/data/abs/benzene_exFCI_aug-cc-pVTZ_double.dat | 11 ----------- static/data/abs/beryllium_exFCI_6-31+G(d)_double.dat | 1 - .../data/abs/beryllium_exFCI_aug-cc-pVDZ_double.dat | 1 - static/data/abs/butadiene_exFCI_6-31+G(d)_double.dat | 1 - .../data/abs/butadiene_exFCI_aug-cc-pVDZ_double.dat | 1 - .../data/abs/butadiene_exFCI_aug-cc-pVQZ_double.dat | 11 ----------- .../data/abs/butadiene_exFCI_aug-cc-pVTZ_double.dat | 11 ----------- .../data/abs/carbon_dimer_exFCI_6-31+G(d)_double.dat | 1 - .../abs/carbon_dimer_exFCI_aug-cc-pVDZ_double.dat | 1 - .../abs/carbon_dimer_exFCI_aug-cc-pVQZ_double.dat | 1 - .../abs/carbon_dimer_exFCI_aug-cc-pVTZ_double.dat | 1 - .../data/abs/carbon_trimer_exFCI_6-31+G(d)_double.dat | 1 - .../abs/carbon_trimer_exFCI_aug-cc-pVDZ_double.dat | 1 - .../abs/carbon_trimer_exFCI_aug-cc-pVTZ_double.dat | 1 - static/data/abs/ethylene_exFCI_6-31+G(d)_double.dat | 1 - static/data/abs/ethylene_exFCI_aug-cc-pVDZ_double.dat | 1 - static/data/abs/ethylene_exFCI_aug-cc-pVTZ_double.dat | 1 - .../data/abs/formaldehyde_exFCI_6-31+G(d)_double.dat | 1 - .../abs/formaldehyde_exFCI_aug-cc-pVDZ_double.dat | 1 - static/data/abs/glyoxal_CC3_6-31+G(d)_double.dat | 1 - static/data/abs/glyoxal_CC3_aug-cc-pVDZ_double.dat | 1 - static/data/abs/hexatriene_exFCI_6-31+G(d)_double.dat | 11 ----------- .../data/abs/hexatriene_exFCI_aug-cc-pVDZ_double.dat | 11 ----------- .../data/abs/hexatriene_exFCI_aug-cc-pVTZ_double.dat | 11 ----------- .../abs/nitrosomethane_exFCI_6-31+G(d)_double.dat | 1 - .../abs/nitrosomethane_exFCI_aug-cc-pVDZ_double.dat | 1 - .../abs/nitrosomethane_exFCI_aug-cc-pVQZ_double.dat | 11 ----------- .../abs/nitrosomethane_exFCI_aug-cc-pVTZ_double.dat | 1 - static/data/abs/nitroxyl_CC3_6-31+G(d)_double.dat | 1 - static/data/abs/nitroxyl_CC3_aug-cc-pVDZ_double.dat | 1 - static/data/abs/nitroxyl_CC3_aug-cc-pVTZ_double.dat | 1 - static/data/abs/pyrazine_CCSDT_6-31+G(d)_double.dat | 11 ----------- static/data/abs/pyrazine_CCSDT_aug-cc-pVDZ_double.dat | 11 ----------- 37 files changed, 147 deletions(-) delete mode 100644 static/data/abs/benzene_exFCI_aug-cc-pVDZ_double.dat delete mode 100644 static/data/abs/benzene_exFCI_aug-cc-pVQZ_double.dat delete mode 100644 static/data/abs/benzene_exFCI_aug-cc-pVTZ_double.dat delete mode 100644 static/data/abs/butadiene_exFCI_aug-cc-pVQZ_double.dat delete mode 100644 static/data/abs/butadiene_exFCI_aug-cc-pVTZ_double.dat delete mode 100644 static/data/abs/hexatriene_exFCI_6-31+G(d)_double.dat delete mode 100644 static/data/abs/hexatriene_exFCI_aug-cc-pVDZ_double.dat delete mode 100644 static/data/abs/hexatriene_exFCI_aug-cc-pVTZ_double.dat delete mode 100644 static/data/abs/nitrosomethane_exFCI_aug-cc-pVQZ_double.dat delete mode 100644 static/data/abs/pyrazine_CCSDT_6-31+G(d)_double.dat delete mode 100644 static/data/abs/pyrazine_CCSDT_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/acrolein_exFCI_6-31+G(d)_double.dat b/static/data/abs/acrolein_exFCI_6-31+G(d)_double.dat index 3bdcf6f8..43e9d8a4 100644 --- a/static/data/abs/acrolein_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/acrolein_exFCI_6-31+G(d)_double.dat @@ -9,4 +9,3 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.00 _ _ false - 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.40 _ _ false diff --git a/static/data/abs/benzene_exFCI_6-31+G(d)_double.dat b/static/data/abs/benzene_exFCI_6-31+G(d)_double.dat index db8eb0d3..4044b1de 100644 --- a/static/data/abs/benzene_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/benzene_exFCI_6-31+G(d)_double.dat @@ -9,4 +9,3 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.40 _ _ false - 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.04 _ _ false diff --git a/static/data/abs/benzene_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/benzene_exFCI_aug-cc-pVDZ_double.dat deleted file mode 100644 index 82fe3fe4..00000000 --- a/static/data/abs/benzene_exFCI_aug-cc-pVDZ_double.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Benzene -# Comment : -# code : -# method : exFCI,aug-cc-pVDZ -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.22 _ _ false diff --git a/static/data/abs/benzene_exFCI_aug-cc-pVQZ_double.dat b/static/data/abs/benzene_exFCI_aug-cc-pVQZ_double.dat deleted file mode 100644 index 56913de4..00000000 --- a/static/data/abs/benzene_exFCI_aug-cc-pVQZ_double.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Benzene -# Comment : -# code : -# method : exFCI,aug-cc-pVQZ -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.11 _ _ false diff --git a/static/data/abs/benzene_exFCI_aug-cc-pVTZ_double.dat b/static/data/abs/benzene_exFCI_aug-cc-pVTZ_double.dat deleted file mode 100644 index 7481fead..00000000 --- a/static/data/abs/benzene_exFCI_aug-cc-pVTZ_double.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Benzene -# Comment : -# code : -# method : exFCI,aug-cc-pVTZ -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.15 _ _ false diff --git a/static/data/abs/beryllium_exFCI_6-31+G(d)_double.dat b/static/data/abs/beryllium_exFCI_6-31+G(d)_double.dat index 9c58040e..fde2ae62 100644 --- a/static/data/abs/beryllium_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/beryllium_exFCI_6-31+G(d)_double.dat @@ -9,4 +9,3 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.04 _ _ false - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 6.55 _ _ false diff --git a/static/data/abs/beryllium_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/beryllium_exFCI_aug-cc-pVDZ_double.dat index 7e93ff15..3fbe874c 100644 --- a/static/data/abs/beryllium_exFCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/beryllium_exFCI_aug-cc-pVDZ_double.dat @@ -9,4 +9,3 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.22 _ _ false - 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 6.51 _ _ false diff --git a/static/data/abs/butadiene_exFCI_6-31+G(d)_double.dat b/static/data/abs/butadiene_exFCI_6-31+G(d)_double.dat index ce044968..debc4ac8 100644 --- a/static/data/abs/butadiene_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/butadiene_exFCI_6-31+G(d)_double.dat @@ -9,4 +9,3 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.55 _ _ false - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 2.29 _ _ false diff --git a/static/data/abs/butadiene_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/butadiene_exFCI_aug-cc-pVDZ_double.dat index 4a213e77..d852a198 100644 --- a/static/data/abs/butadiene_exFCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/butadiene_exFCI_aug-cc-pVDZ_double.dat @@ -9,4 +9,3 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.51 _ _ false - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 2.21 _ _ false diff --git a/static/data/abs/butadiene_exFCI_aug-cc-pVQZ_double.dat b/static/data/abs/butadiene_exFCI_aug-cc-pVQZ_double.dat deleted file mode 100644 index 88162073..00000000 --- a/static/data/abs/butadiene_exFCI_aug-cc-pVQZ_double.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Butadiene -# Comment : -# code : -# method : exFCI,aug-cc-pVQZ -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 2.06 _ _ false diff --git a/static/data/abs/butadiene_exFCI_aug-cc-pVTZ_double.dat b/static/data/abs/butadiene_exFCI_aug-cc-pVTZ_double.dat deleted file mode 100644 index 8e91b12c..00000000 --- a/static/data/abs/butadiene_exFCI_aug-cc-pVTZ_double.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Butadiene -# Comment : -# code : -# method : exFCI,aug-cc-pVTZ -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 2.09 _ _ false diff --git a/static/data/abs/carbon_dimer_exFCI_6-31+G(d)_double.dat b/static/data/abs/carbon_dimer_exFCI_6-31+G(d)_double.dat index 4509a961..f6822ed7 100644 --- a/static/data/abs/carbon_dimer_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_dimer_exFCI_6-31+G(d)_double.dat @@ -10,4 +10,3 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.29 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.51 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.27 _ _ false diff --git a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ_double.dat index c77a5477..a80a636e 100644 --- a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ_double.dat @@ -10,4 +10,3 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.21 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.50 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.21 _ _ false diff --git a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ_double.dat b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ_double.dat index c9a0c78c..8b146394 100644 --- a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ_double.dat +++ b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ_double.dat @@ -10,4 +10,3 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.06 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.40 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.23 _ _ false diff --git a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ_double.dat index 04ab4bd8..f126da25 100644 --- a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ_double.dat @@ -10,4 +10,3 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.09 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.42 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.22 _ _ false diff --git a/static/data/abs/carbon_trimer_exFCI_6-31+G(d)_double.dat b/static/data/abs/carbon_trimer_exFCI_6-31+G(d)_double.dat index bf1687ee..75c4dbba 100644 --- a/static/data/abs/carbon_trimer_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/carbon_trimer_exFCI_6-31+G(d)_double.dat @@ -10,4 +10,3 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.27 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.93 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 13.38 _ _ false diff --git a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVDZ_double.dat index c7f4a77b..821b1150 100644 --- a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVDZ_double.dat @@ -10,4 +10,3 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.21 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.88 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 13.07 _ _ false diff --git a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVTZ_double.dat b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVTZ_double.dat index ea0b4da9..c2604cae 100644 --- a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVTZ_double.dat +++ b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVTZ_double.dat @@ -10,4 +10,3 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.22 _ _ false 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.91 _ _ false - 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 12.92 _ _ false diff --git a/static/data/abs/ethylene_exFCI_6-31+G(d)_double.dat b/static/data/abs/ethylene_exFCI_6-31+G(d)_double.dat index 3be14aee..0a127af2 100644 --- a/static/data/abs/ethylene_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/ethylene_exFCI_6-31+G(d)_double.dat @@ -9,4 +9,3 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.38 _ _ false - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.86 _ _ false diff --git a/static/data/abs/ethylene_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_exFCI_aug-cc-pVDZ_double.dat index 9959fa38..a04ded15 100644 --- a/static/data/abs/ethylene_exFCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/ethylene_exFCI_aug-cc-pVDZ_double.dat @@ -9,4 +9,3 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.07 _ _ false - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.45 _ _ false diff --git a/static/data/abs/ethylene_exFCI_aug-cc-pVTZ_double.dat b/static/data/abs/ethylene_exFCI_aug-cc-pVTZ_double.dat index e5e0228e..252fc647 100644 --- a/static/data/abs/ethylene_exFCI_aug-cc-pVTZ_double.dat +++ b/static/data/abs/ethylene_exFCI_aug-cc-pVTZ_double.dat @@ -9,4 +9,3 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 12.92 _ _ false - 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.35 _ _ false diff --git a/static/data/abs/formaldehyde_exFCI_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_exFCI_6-31+G(d)_double.dat index 4d3e448a..84320375 100644 --- a/static/data/abs/formaldehyde_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/formaldehyde_exFCI_6-31+G(d)_double.dat @@ -9,4 +9,3 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.86 _ _ false - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 5.60 _ _ false diff --git a/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ_double.dat index 9aca7c8a..60b318c1 100644 --- a/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ_double.dat @@ -9,4 +9,3 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.45 _ _ false - 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 5.48 _ _ false diff --git a/static/data/abs/glyoxal_CC3_6-31+G(d)_double.dat b/static/data/abs/glyoxal_CC3_6-31+G(d)_double.dat index d344d44d..5656db9b 100644 --- a/static/data/abs/glyoxal_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/glyoxal_CC3_6-31+G(d)_double.dat @@ -9,4 +9,3 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.74 0 _ false - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.78 65 _ false diff --git a/static/data/abs/glyoxal_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/glyoxal_CC3_aug-cc-pVDZ_double.dat index c577ac10..5421ed1a 100644 --- a/static/data/abs/glyoxal_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/glyoxal_CC3_aug-cc-pVDZ_double.dat @@ -9,4 +9,3 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.70 1 _ false - 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.77 67 _ false diff --git a/static/data/abs/hexatriene_exFCI_6-31+G(d)_double.dat b/static/data/abs/hexatriene_exFCI_6-31+G(d)_double.dat deleted file mode 100644 index 61725099..00000000 --- a/static/data/abs/hexatriene_exFCI_6-31+G(d)_double.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Hexatriene -# Comment : -# code : -# method : exFCI,6-31+G(d) -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 4.86 _ _ false diff --git a/static/data/abs/hexatriene_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/hexatriene_exFCI_aug-cc-pVDZ_double.dat deleted file mode 100644 index 746e54d8..00000000 --- a/static/data/abs/hexatriene_exFCI_aug-cc-pVDZ_double.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Hexatriene -# Comment : -# code : -# method : exFCI,aug-cc-pVDZ -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 4.84 _ _ false diff --git a/static/data/abs/hexatriene_exFCI_aug-cc-pVTZ_double.dat b/static/data/abs/hexatriene_exFCI_aug-cc-pVTZ_double.dat deleted file mode 100644 index 3c7f23a2..00000000 --- a/static/data/abs/hexatriene_exFCI_aug-cc-pVTZ_double.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Hexatriene -# Comment : -# code : -# method : exFCI,aug-cc-pVTZ -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 4.76 _ _ false diff --git a/static/data/abs/nitrosomethane_exFCI_6-31+G(d)_double.dat b/static/data/abs/nitrosomethane_exFCI_6-31+G(d)_double.dat index 93b3b907..7684d509 100644 --- a/static/data/abs/nitrosomethane_exFCI_6-31+G(d)_double.dat +++ b/static/data/abs/nitrosomethane_exFCI_6-31+G(d)_double.dat @@ -9,4 +9,3 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.86 _ _ false - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.51 _ _ false diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ_double.dat index 917e8940..e6c8afdf 100644 --- a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ_double.dat @@ -9,4 +9,3 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.84 _ _ false - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.40 _ _ false diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVQZ_double.dat b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVQZ_double.dat deleted file mode 100644 index 417a43e7..00000000 --- a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVQZ_double.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Nitrosomethane -# Comment : -# code : -# method : exFCI,aug-cc-pVQZ -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.32 _ _ false diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ_double.dat b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ_double.dat index b9b4811b..b1da6907 100644 --- a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ_double.dat @@ -9,4 +9,3 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.76 _ _ false - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.33 _ _ false diff --git a/static/data/abs/nitroxyl_CC3_6-31+G(d)_double.dat b/static/data/abs/nitroxyl_CC3_6-31+G(d)_double.dat index 13f8f0cf..cde1f952 100644 --- a/static/data/abs/nitroxyl_CC3_6-31+G(d)_double.dat +++ b/static/data/abs/nitroxyl_CC3_6-31+G(d)_double.dat @@ -9,4 +9,3 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.28 0 _ false - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 9.27 7 _ false diff --git a/static/data/abs/nitroxyl_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/nitroxyl_CC3_aug-cc-pVDZ_double.dat index ebddd2f2..326f9542 100644 --- a/static/data/abs/nitroxyl_CC3_aug-cc-pVDZ_double.dat +++ b/static/data/abs/nitroxyl_CC3_aug-cc-pVDZ_double.dat @@ -9,4 +9,3 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.25 0 _ false - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 9.17 28 _ false diff --git a/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ_double.dat index 0c38bdc0..54de99d8 100644 --- a/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ_double.dat +++ b/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ_double.dat @@ -9,4 +9,3 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.26 0 _ false - 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 9.17 12 _ false diff --git a/static/data/abs/pyrazine_CCSDT_6-31+G(d)_double.dat b/static/data/abs/pyrazine_CCSDT_6-31+G(d)_double.dat deleted file mode 100644 index a9f9e804..00000000 --- a/static/data/abs/pyrazine_CCSDT_6-31+G(d)_double.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Pyrazine -# Comment : -# code : -# method : CCSDT,6-31+G(d) -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.86 _ _ false diff --git a/static/data/abs/pyrazine_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/pyrazine_CCSDT_aug-cc-pVDZ_double.dat deleted file mode 100644 index d633563b..00000000 --- a/static/data/abs/pyrazine_CCSDT_aug-cc-pVDZ_double.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Pyrazine -# Comment : -# code : -# method : CCSDT,aug-cc-pVDZ -# geom : -# DOI : 10.1021/acs.jctc.8b01205 - -# 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_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.86 _ _ false