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Merge branch 'master' into ADC

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This commit is contained in:
Mickaël Véril 2020-08-06 18:43:34 +02:00
commit 24a91848ce
18 changed files with 25 additions and 25 deletions
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2
docs/examples/other/FCI2-Si.tex
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@ -111,7 +111,7 @@
Cyclopropenone &$^1B_1 (\Val; n \ra \pis)$ & 4.26 &4.27 &4.01 &4.53& 4.18 &4.28 &4.31 &4.21 &3.88 \\
&$^1A_2 (\Val; n \ra \pis)$ & 5.55 &5.65 &5.65 &5.40& &5.59 &5.59 &5.57 &5.47 \\
&$^1B_2 (\mathrm{R}; n \ra 3s)$ & 6.34 &6.32 &5.84 &6.44& 6.36 &6.35 &6.38 &6.32 &5.79 \\
&$^1B_2 (\Val; \pi \ra \pis$) & 6.54 &6.60 &6.46 &6.82& &6.59 &6.61 &6.54 &6.33 \\
&$^1B_2 (\Val; \pi \ra \pis)$ & 6.54 &6.60 &6.46 &6.82& &6.59 &6.61 &6.54 &6.33 \\
&$^1B_2 (\mathrm{R}; n \ra 3p)$ & 6.98 &6.48 &6.56 &7.09& 7.07 &6.98 & &6.96 &6.43 \\
&$^1A_1 (\mathrm{R}; n \ra 3p)$ & 7.02 &6.54 &6.47 &7.12& &7.02 &7.06 &7.00 &6.41 \\
&$^1A_1 (\Val; \pi \ra \pis)$ & 8.28 &8.22 &8.28 &8.35& 8.19 &8.29 & &8.28 &8.10 \\

2
static/data/abs/cyclopropenone_ADC(2)_aug-cc-pVTZ.dat
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@ -11,7 +11,7 @@
1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.88 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.47 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.79 _ _ false
1 1 A_1 2 1 B_2 _ 6.33 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.33 _ _ false
1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.43 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.41 _ _ false
1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.10 _ _ false

2
static/data/abs/cyclopropenone_CC2_aug-cc-pVTZ.dat
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@ -11,7 +11,7 @@
1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.01 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.65 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.84 _ _ false
1 1 A_1 2 1 B_2 _ 6.46 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.46 _ _ false
1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.56 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.47 _ _ false
1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.28 _ _ false

8
static/data/abs/cyclopropenone_CC3_aug-cc-pVDZ.dat
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@ -1,9 +1,9 @@
# Molecule : Cyclopropenone
# Comment :
# code : CFOUR
# code :
# method : CC3,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# geom :
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
@ -11,7 +11,7 @@
1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.22 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.59 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.21 _ _ false
1 1 A_1 2 1 B_2 _ 6.56 _ _ false
1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.56 _ _ false
1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.88 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 6.88 _ _ false
1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.32 _ _ false

2
static/data/abs/cyclopropenone_CC3_aug-cc-pVTZ.dat
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@ -11,7 +11,7 @@
1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.21 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.57 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.32 _ _ false
1 1 A_1 2 1 B_2 _ 6.54 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.54 _ _ false
1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.96 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.00 _ _ false
1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.28 _ _ false

2
static/data/abs/cyclopropenone_CCSDR(3)_aug-cc-pVTZ.dat
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@ -11,7 +11,7 @@
1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.28 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.59 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.35 _ _ false
1 1 A_1 2 1 B_2 _ 6.59 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.59 _ _ false
1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.98 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.02 _ _ false
1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.29 _ _ false

2
static/data/abs/cyclopropenone_CCSDT-3_aug-cc-pVTZ.dat
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@ -11,5 +11,5 @@
1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.31 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.59 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.38 _ _ false
1 1 A_1 2 1 B_2 _ 6.61 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.61 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.06 _ _ false

8
static/data/abs/cyclopropenone_CCSDT_aug-cc-pVDZ.dat
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@ -1,9 +1,9 @@
# Molecule : Cyclopropenone
# Comment :
# code : CFOUR
# code :
# method : CCSDT,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# geom :
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
@ -11,7 +11,7 @@
1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.23 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.56 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.19 _ _ false
1 1 A_1 2 1 B_2 _ 6.54 _ _ false
1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.54 _ _ false
1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.86 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 6.87 _ _ false
1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.29 _ _ false

8
static/data/abs/cyclopropenone_CCSDT_aug-cc-pVTZ.dat
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@ -1,9 +1,9 @@
# Molecule : Cyclopropenone
# Comment :
# code : CFOUR
# code :
# method : CCSDT,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# geom :
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
@ -11,7 +11,7 @@
1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.24 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.55 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.31 _ _ false
1 1 A_1 2 1 B_2 _ 6.53 _ _ false
1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.53 _ _ false
1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.95 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 6.99 _ _ false
1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.26 _ _ false

2
static/data/abs/cyclopropenone_CCSD_aug-cc-pVTZ.dat
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@ -11,7 +11,7 @@
1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.53 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.40 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.44 _ _ false
1 1 A_1 2 1 B_2 _ 6.82 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.82 _ _ false
1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.09 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.12 _ _ false
1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.35 _ _ false

2
static/data/abs/cyclopropenone_CIS(D)_aug-cc-pVTZ.dat
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@ -11,7 +11,7 @@
1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.65 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.32 _ _ false
1 1 A_1 2 1 B_2 _ 6.60 _ _ false
1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.60 _ _ false
1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.48 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 6.54 _ _ false
1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.22 _ _ false

2
static/data/abs/cyclopropenone_NEVPT2_aug-cc-pVTZ.dat
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@ -11,7 +11,7 @@
1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.04 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.85 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.51 _ _ false
1 1 A_1 2 1 B_2 _ 6.82 _ _ false
1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.82 _ _ false
1 1 A_1 3 1 B_2 (n \rightarrow 3p) 7.07 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.28 _ _ false
1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.19 _ _ false

2
static/data/abs/cyclopropenone_TBE(FC)_aug-cc-pVTZ.dat
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@ -11,7 +11,7 @@
1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.26 87.7 0.000 false
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.55 91.0 _ false
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.34 90.8 0.003 false
1 1 A_1 2 1 B_2 _ 6.54 86.5 0.047 false
1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.54 86.5 0.047 false
1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.98 91.1 0.018 false
1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.02 91.2 0.003 false
1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.28 90.8 0.320 false

2
static/data/abs/cyclopropenone_TBE_CBS.dat
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@ -11,7 +11,7 @@
1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.28 87.7 0.000 false
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.56 91.0 _ false
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.40 90.8 0.003 false
1 1 A_1 2 1 B_2 _ 6.56 86.5 0.047 false
1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.56 86.5 0.047 false
1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.01 91.1 0.018 false
1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.08 91.2 0.003 false
1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.26 90.8 0.320 false

2
static/data/abs/cyclopropenone_exp.dat
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@ -11,6 +11,6 @@
1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.13 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.5 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.22 _ _ false
1 1 A_1 2 1 B_2 _ 6.1 _ _ false
1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.1 _ _ false
1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.88 _ _ false
1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.1 _ _ true

0
static/data/fluo/cyanoacetylene_TBE(FC).dat → static/data/fluo/cyanoacetylene_TBE(FC)_aug-cc-pVTZ.dat
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0
static/data/fluo/cyanogen_TBE(FC).dat → static/data/fluo/cyanogen_TBE(FC)_aug-cc-pVTZ.dat
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2
tools/lib/data.py
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@ -214,6 +214,6 @@ class excitationBase:
class excitationValue(excitationBase):
def __init__(self,initial, final, value, type=None, T1=None,isUnsafe=False,oscilatorForces=None):
super(excitationValue,self).__init__(initial, final,type=type,T1=T1,isUnsafe=False)
super(excitationValue,self).__init__(initial, final,type=type,T1=T1,isUnsafe=isUnsafe)
self.value = value
self.oscilatorForces = oscilatorForces