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Fix CCSDT-3 and EOM-MP2 for QUEST#5

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This commit is contained in:
Mickaël Véril 2020-11-09 16:40:05 +01:00
parent 31ca4517ba
commit f7c410a5f4
27 changed files with 27 additions and 29 deletions
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2
docs/examples/fromXLSToLaTeX.tex
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@ -10,7 +10,7 @@
\end{dfbOptions}
\begin{tabular}
& Molecule & Size & Group & State & S/T & V/R & Type & $\%T_1$ [CC3] & $f$ [CC3] & TBE & Method & Safe ? & & CIS(D) & CC2 & CCSD(2) & STEOM-CCSD & CCSD & CCSDR(3) & CCCSDT-3 & CC3 & SOS-ADC(2) [TM] & SOS-CC2 & SCS-CC2 & SOS-ADC(2) [Q-Chem] & ADC(2) & ADC(3) & ADC(2.5) \\
& Molecule & Size & Group & State & S/T & V/R & Type & $\%T_1$ [CC3] & $f$ [CC3] & TBE & Method & Safe ? & & CIS(D) & CC2 & EOM-MP2 & STEOM-CCSD & CCSD & CCSDR(3) & CCSDT-3 & CC3 & SOS-ADC(2) [TM] & SOS-CC2 & SCS-CC2 & SOS-ADC(2) [Q-Chem] & ADC(2) & ADC(3) & ADC(2.5) \\
1 & Aza-naphthalene & 10 & 710 & $^1B_{3g}$ & 1 & V & npi & 88.5 & & 3.14 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.36 & 3.00 & 3.76 & & 3.41 & 3.24 & 3.21 & 3.11 & 3.55 & 3.52 & 3.35 & 3.31 & 3.05 & 3.24 & 3.15 \\
2 & & 10 & 710 & $^1B_{2u}$ & 1 & V & ppi & 86.5 & 0.190 & 4.28 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.46 & 4.38 & 4.96 & & 4.45 & 4.38 & 4.32 & 4.28 & 4.33 & 4.32 & 4.34 & 4.09 & 4.41 & 4.08 & 4.25 \\
3 & & 10 & 710 & $^1B_{1u}$ & 1 & V & npi & 88.5 & & 4.34 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.61 & 4.35 & 4.83 & & 4.55 & 4.44 & 4.41 & 4.34 & 4.67 & 4.65 & 4.55 & 4.44 & 4.36 & 4.35 & 4.36 \\

2
static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat → static/data/abs/aza-naphthalene_CCSDT-3_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Aza-naphthalene
# Comment :
# code :
# method : CCCSDT-3,aug-cc-pVTZ
# method : CCSDT-3,aug-cc-pVTZ
# geom : CC3/cc-pVTZ
# set : QUEST#5,0

2
static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat → static/data/abs/aza-naphthalene_EOM-MP2_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Aza-naphthalene
# Comment :
# code :
# method : CCSD(2),aug-cc-pVTZ
# method : EOM-MP2,aug-cc-pVTZ
# geom : CC3/cc-pVTZ
# set : QUEST#5,0

2
static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat → static/data/abs/benzoquinone_CCSDT-3_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Benzoquinone
# Comment :
# code :
# method : CCCSDT-3,aug-cc-pVTZ
# method : CCSDT-3,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#5,0

2
static/data/abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat → static/data/abs/benzoquinone_EOM-MP2_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Benzoquinone
# Comment :
# code :
# method : CCSD(2),aug-cc-pVTZ
# method : EOM-MP2,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#5,0

2
static/data/abs/cyclopentadienethione_CCCSDT-3_aug-cc-pVTZ.dat → static/data/abs/cyclopentadienethione_CCSDT-3_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Cyclopentadienethione
# Comment :
# code :
# method : CCCSDT-3,aug-cc-pVTZ
# method : CCSDT-3,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#5,0

2
static/data/abs/cyclopentadienethione_CCSD(2)_aug-cc-pVTZ.dat → static/data/abs/cyclopentadienethione_EOM-MP2_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Cyclopentadienethione
# Comment :
# code :
# method : CCSD(2),aug-cc-pVTZ
# method : EOM-MP2,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#5,0

2
static/data/abs/cyclopentadienone_CCCSDT-3_aug-cc-pVTZ.dat → static/data/abs/cyclopentadienone_CCSDT-3_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Cyclopentadienone
# Comment :
# code :
# method : CCCSDT-3,aug-cc-pVTZ
# method : CCSDT-3,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#5,0

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static/data/abs/cyclopentadienone_CCSD(2)_aug-cc-pVTZ.dat → static/data/abs/cyclopentadienone_EOM-MP2_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Cyclopentadienone
# Comment :
# code :
# method : CCSD(2),aug-cc-pVTZ
# method : EOM-MP2,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#5,0

2
static/data/abs/diazirine_CCCSDT-3_aug-cc-pVTZ.dat → static/data/abs/diazirine_CCSDT-3_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Diazirine
# Comment :
# code :
# method : CCCSDT-3,aug-cc-pVTZ
# method : CCSDT-3,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#5,0

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static/data/abs/diazirine_CCSD(2)_aug-cc-pVTZ.dat → static/data/abs/diazirine_EOM-MP2_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Diazirine
# Comment :
# code :
# method : CCSD(2),aug-cc-pVTZ
# method : EOM-MP2,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#5,0

2
static/data/abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat → static/data/abs/hexatriene_CCSDT-3_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Hexatriene
# Comment :
# code :
# method : CCCSDT-3,aug-cc-pVTZ
# method : CCSDT-3,aug-cc-pVTZ
# geom : CCSD(T),aug-cc-pVTZ
# set : QUEST#5,0

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static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat → static/data/abs/hexatriene_EOM-MP2_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Hexatriene
# Comment :
# code :
# method : CCSD(2),aug-cc-pVTZ
# method : EOM-MP2,aug-cc-pVTZ
# geom : CCSD(T),aug-cc-pVTZ
# set : QUEST#5,0

2
static/data/abs/maleimide_CCCSDT-3_aug-cc-pVTZ.dat → static/data/abs/maleimide_CCSDT-3_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Maleimide
# Comment :
# code :
# method : CCCSDT-3,aug-cc-pVTZ
# method : CCSDT-3,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#5,0

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static/data/abs/maleimide_CCSD(2)_aug-cc-pVTZ.dat → static/data/abs/maleimide_EOM-MP2_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Maleimide
# Comment :
# code :
# method : CCSD(2),aug-cc-pVTZ
# method : EOM-MP2,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#5,0

2
static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat → static/data/abs/naphthalene_CCSDT-3_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Naphthalene
# Comment :
# code :
# method : CCCSDT-3,aug-cc-pVTZ
# method : CCSDT-3,aug-cc-pVTZ
# geom : CC3/cc-pVTZ
# set : QUEST#5,0

2
static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat → static/data/abs/naphthalene_EOM-MP2_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Naphthalene
# Comment :
# code :
# method : CCSD(2),aug-cc-pVTZ
# method : EOM-MP2,aug-cc-pVTZ
# geom : CC3/cc-pVTZ
# set : QUEST#5,0

2
static/data/abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat → static/data/abs/nitroxyl_CCSDT-3_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Nitroxyl
# Comment :
# code :
# method : CCCSDT-3,aug-cc-pVTZ
# method : CCSDT-3,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#5,0

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static/data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat → static/data/abs/nitroxyl_EOM-MP2_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Nitroxyl
# Comment :
# code :
# method : CCSD(2),aug-cc-pVTZ
# method : EOM-MP2,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#5,0

2
static/data/abs/octatetraene_CCCSDT-3_aug-cc-pVTZ.dat → static/data/abs/octatetraene_CCSDT-3_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Octatetraene
# Comment :
# code :
# method : CCCSDT-3,aug-cc-pVTZ
# method : CCSDT-3,aug-cc-pVTZ
# geom : CC3,cc-pVTZ
# set : QUEST#5,0

2
static/data/abs/octatetraene_CCSD(2)_aug-cc-pVTZ.dat → static/data/abs/octatetraene_EOM-MP2_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Octatetraene
# Comment :
# code :
# method : CCSD(2),aug-cc-pVTZ
# method : EOM-MP2,aug-cc-pVTZ
# geom : CC3,cc-pVTZ
# set : QUEST#5,0

2
static/data/abs/streptocyanine-c3_CCCSDT-3_aug-cc-pVTZ.dat → static/data/abs/streptocyanine-c3_CCSDT-3_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Streptocyanine-C3
# Comment :
# code :
# method : CCCSDT-3,aug-cc-pVTZ
# method : CCSDT-3,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#5,0

2
static/data/abs/streptocyanine-c3_CCSD(2)_aug-cc-pVTZ.dat → static/data/abs/streptocyanine-c3_EOM-MP2_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Streptocyanine-C3
# Comment :
# code :
# method : CCSD(2),aug-cc-pVTZ
# method : EOM-MP2,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#5,0

2
static/data/abs/streptocyanine-c5_CCCSDT-3_aug-cc-pVTZ.dat → static/data/abs/streptocyanine-c5_CCSDT-3_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Streptocyanine-C5
# Comment :
# code :
# method : CCCSDT-3,aug-cc-pVTZ
# method : CCSDT-3,aug-cc-pVTZ
# geom : CC3/cc-pVTZ
# set : QUEST#5,0

2
static/data/abs/streptocyanine-c5_CCSD(2)_aug-cc-pVTZ.dat → static/data/abs/streptocyanine-c5_EOM-MP2_aug-cc-pVTZ.dat
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@ -1,7 +1,7 @@
# Molecule : Streptocyanine-C5
# Comment :
# code :
# method : CCSD(2),aug-cc-pVTZ
# method : EOM-MP2,aug-cc-pVTZ
# geom : CC3/cc-pVTZ
# set : QUEST#5,0

3
static/data/abs/thioacrolein_CCCSDT-3_aug-cc-pVTZ.dat → static/data/abs/thioacrolein_CCSDT-3_aug-cc-pVTZ.dat
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@ -1,8 +1,7 @@
# Molecule : Thioacrolein
# Comment :
# code :
# method : CCCSDT-3,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# method : CCSDT-3,aug-cc-pVTZ
# set : QUEST#5,0
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe

3
static/data/abs/thioacrolein_CCSD(2)_aug-cc-pVTZ.dat → static/data/abs/thioacrolein_EOM-MP2_aug-cc-pVTZ.dat
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@ -1,8 +1,7 @@
# Molecule : Thioacrolein
# Comment :
# code :
# method : CCSD(2),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# method : EOM-MP2,aug-cc-pVTZ
# set : QUEST#5,0
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe