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Adapt files to the new format

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This commit is contained in:
Mickaël Véril 2019-09-27 15:16:16 +02:00
parent cb6f790e5d
commit efbe651907
17 changed files with 112 additions and 148 deletions
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16
static/data/abs/water_CC3_aug-cc-pVTZ.dat Normal file
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# Molecule : Water
# Comment : Absorption energies of the water molecule
# code : Dalton
# method : CC3,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 B_1 7.60
1 1 A_1 1 1 A_2 9.38
1 1 A_1 1 2 A_1 9.97
1 1 A_1 1 3 B_1 7.23
1 1 A_1 3 1 A_2 9.22
1 1 A_1 3 1 A_1 9.53

16
static/data/abs/water_CCSDTQ_aug-cc-pVDZ.dat Normal file
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# Molecule : Water
# Comment : Absorption energies of the water molecule
# code : MRCC
# method : CCSDTQ,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 B_1 7.53
1 1 A_1 1 1 A_2 9.31
1 1 A_1 1 2 A_1 9.94
1 1 A_1 1 3 B_1 7.14
1 1 A_1 3 1 A_2 9.14
1 1 A_1 3 1 A_1 9.48

16
static/data/abs/water_CCSDTQ_aug-cc-pVTZ.dat Normal file
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# Molecule : Water
# Comment : Absorption energies of the water molecule
# code : MRCC
# method : CCSDTQ,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 B_1 7.62
1 1 A_1 1 1 A_2 9.40
1 1 A_1 1 2 A_1 9.98
1 1 A_1 1 3 B_1 7.24
1 1 A_1 3 1 A_2 9.23
1 1 A_1 3 1 A_1 9.53

16
static/data/abs/water_CCSDT_aug-cc-pVDZ.dat Normal file
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# Molecule : Water
# Comment : Absorption energies of the water molecule
# code : MRCC
# method : CCSDT,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 B_1 7.50
1 1 A_1 1 1 A_2 9.28
1 1 A_1 1 2 A_1 9.90
1 1 A_1 1 3 B_1 7.11
1 1 A_1 3 1 A_2 9.11
1 1 A_1 3 1 A_1 9.45

16
static/data/abs/water_CCSDT_aug-cc-pVTZ.dat Normal file
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# Molecule : Water
# Comment : Absorption energies of the water molecule
# code : MRCC
# method : CCSDT,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 B_1 7.59
1 1 A_1 1 1 A_2 9.37
1 1 A_1 1 2 A_1 9.95
1 1 A_1 1 3 B_1 7.22
1 1 A_1 3 1 A_2 9.20
1 1 A_1 3 1 A_1 9.50

0
static/data/water_aug-cc-pVDZ_CCSDTQP.dat → static/data/abs/water_aug-cc-pVDZ_CCSDTQP.dat
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16
static/data/abs/water_exFCI_aug-cc-pVDZ.dat Normal file
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# Molecule : Water
# Comment : Absorption energies of the water molecule
# code : MRCC
# method : exFCI,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 B_1 7.53
1 1 A_1 1 1 A_2 9.31
1 1 A_1 1 2 A_1 9.94
1 1 A_1 1 3 B_1 7.14
1 1 A_1 3 1 A_2 9.14
1 1 A_1 3 1 A_1 9.48

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static/data/abs/water_exFCI_aug-cc-pVTZ.dat Normal file
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# Molecule : Water
# Comment : Absorption energies of the water molecule
# code : MRCC
# method : exFCI,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 B_1 7.62
1 1 A_1 1 1 A_2 9.41
1 1 A_1 1 2 A_1 9.99
1 1 A_1 1 3 B_1 7.25
1 1 A_1 3 1 A_2 9.24
1 1 A_1 3 1 A_1 9.54

15
static/data/water_aug-cc-pVDZ_CC3.dat
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# title : Water
# code : Dalton
# method : CC3,aug-cc-pVDZ
# ZPE : B3LYP,6-31+G*
# doi : 10.1021/acs.jctc.8b00406
# start end Energes (eV)
########################################## ########################################## #######################
# Spin number Symm geom Spin number Symm geom E_abs E_Fluo Delta_ZPE
1 1 A_1 C_2V,CC3,aug-cc-pVTZ 1 1 B_1 C_2V,CC3,aug-cc-pVTZ 7.51
1 1 A_1 C_2V,CC3,aug-cc-pVTZ 1 1 A_2 C_2V,CC3,aug-cc-pVTZ 9.29
1 1 A_1 C_2V,CC3,aug-cc-pVTZ 1 2 A_1 C_2V,CC3,aug-cc-pVTZ 9.92
1 1 A_1 C_2V,CC3,aug-cc-pVTZ 1 3 B_1 C_2V,CC3,aug-cc-pVTZ 7.13
1 1 A_1 C_2V,CC3,aug-cc-pVTZ 3 1 A_2 C_2V,CC3,aug-cc-pVTZ 9.12
1 1 A_1 C_2V,CC3,aug-cc-pVTZ 3 1 A_1 C_2V,CC3,aug-cc-pVTZ 9.47

16
static/data/water_aug-cc-pVDZ_CCSDT.dat
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# title : Water
# code : MRCC
# geometry: CC3,aug-cc-pVTZ,gaussian
# method : CCSDT
# basis : aug-cc-pVDZ,gaussian
# doi : 10.1021/acs.jctc.8b00406
# start end data
################### ####################### #######
# Spin number Symm Spin number Symm E_abs
1 1 A_1 1 1 B_1 7.50
1 1 A_1 1 1 A_2 9.28
1 1 A_1 1 2 A_1 9.90
1 1 A_1 1 3 B_1 7.11
1 1 A_1 3 1 A_2 9.11
1 1 A_1 3 1 A_1 9.45

16
static/data/water_aug-cc-pVDZ_CCSDTQ.dat
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# title : Water
# code : MRCC
# geometry: CC3,aug-cc-pVTZ,gaussian
# method : CCSDTQ
# basis : aug-cc-pVDZ,gaussian
# doi : 10.1021/acs.jctc.8b00406
# start end data
################### ####################### #######
# Spin number Symm Spin number Symm E_abs
1 1 A_1 1 1 B_1 7.53
1 1 A_1 1 1 A_2 9.31
1 1 A_1 1 2 A_1 9.94
1 1 A_1 1 3 B_1 7.14
1 1 A_1 3 1 A_2 9.14
1 1 A_1 3 1 A_1 9.48

21
static/data/water_aug-cc-pVDZ_CCpVQZ_CC3.dat
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# Molecule : Water
# Comment : 0-0 energies of the water molecule
# GS_code : Dalton
# GS_method : CC3,aug-cc-pVDZ
# GS_geom : CC3,aug-cc-pVTZ
# ES_code : Molpro
# ES_method : CCSD,aug-cc-pVQZ
# ES_geom : CC2,cc-pVDZ
# ZPE_code : Gaussian16
# ZPE_method : B3LYP,6-31+G*
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### #######################
# Spin Number Symm Spin Number Symm E_abs E_fluo E_zpe
1 1 A_1 1 1 B_1 7.51 0.23 0.01
1 1 A_1 1 1 A_2 9.29 4.23 -0.02
1 1 A_1 1 2 A_1 9.92 8.38 -0.03
1 1 A_1 1 3 B_1 7.13
1 1 A_1 3 1 A_2 9.12
1 1 A_1 3 1 A_1 9.47

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static/data/water_aug-cc-pVDZ_exFCI.dat
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# title : Water
# code : MRCC
# geometry: CC3,aug-cc-pVTZ,gaussian
# method : exFCI
# basis : aug-cc-pVDZ,gaussian
# doi : 10.1021/acs.jctc.8b00406
# start end data
################### ####################### #######
# Spin number Symm Spin number Symm E_abs
1 1 A_1 1 1 B_1 7.53
1 1 A_1 1 1 A_2 9.31
1 1 A_1 1 2 A_1 9.94
1 1 A_1 1 3 B_1 7.14
1 1 A_1 3 1 A_2 9.14
1 1 A_1 3 1 A_1 9.48

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static/data/water_aug-cc-pVTZ_CC3.dat
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# title : Water
# code : Dalton
# geometry: CC3,aug-cc-pVTZ,gaussian
# method : CC3
# basis : aug-cc-pVTZ,gaussian
# doi : 10.1021/acs.jctc.8b00406
# start end data
################### ####################### #######
# Spin number Symm Spin number Symm E_abs
1 1 A_1 1 1 B_1 7.60
1 1 A_1 1 1 A_2 9.38
1 1 A_1 1 2 A_1 9.97
1 1 A_1 1 3 B_1 7.23
1 1 A_1 3 1 A_2 9.22
1 1 A_1 3 1 A_1 9.52

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static/data/water_aug-cc-pVTZ_CCSDT.dat
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# title : Water
# code : MRCC
# geometry: CC3,aug-cc-pVTZ,gaussian
# method : CCSDT
# basis : aug-cc-pVTZ,gaussian
# doi : 10.1021/acs.jctc.8b00406
# start end data
################### ####################### #######
# Spin number Symm Spin number Symm E_abs
1 1 A_1 1 1 B_1 7.59
1 1 A_1 1 1 A_2 9.37
1 1 A_1 1 2 A_1 9.95
1 1 A_1 1 3 B_1 7.22
1 1 A_1 3 1 A_2 9.20
1 1 A_1 3 1 A_1 9.50

16
static/data/water_aug-cc-pVTZ_CCSDTQ.dat
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# title : Water
# code : MRCC
# geometry: CC3,aug-cc-pVTZ,gaussian
# method : CCSDTQ
# basis : aug-cc-pVTZ,gaussian
# doi : 10.1021/acs.jctc.8b00406
# start end data
################### ####################### #######
# Spin number Symm Spin number Symm E_abs
1 1 A_1 1 1 B_1 7.62
1 1 A_1 1 1 A_2 9.40
1 1 A_1 1 2 A_1 9.98
1 1 A_1 1 3 B_1 7.24
1 1 A_1 3 1 A_2 9.23
1 1 A_1 3 1 A_1 9.53

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static/data/water_aug-cc-pVTZ_exFCI.dat
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@ -1,16 +0,0 @@
# title : Water
# code : MRCC
# geometry: CC3,aug-cc-pVTZ,gaussian
# method : exFCI
# basis : aug-cc-pVTZ,gaussian
# doi : 10.1021/acs.jctc.8b00406
# start end data
################### ####################### #######
# Spin number Symm Spin number Symm E_abs
1 1 A_1 1 1 B_1 7.62
1 1 A_1 1 1 A_2 9.41
1 1 A_1 1 2 A_1 9.99
1 1 A_1 1 3 B_1 7.25
1 1 A_1 3 1 A_2 9.24
1 1 A_1 3 1 A_1 9.54