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Add geometry to data files

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This commit is contained in:
Mickaël Véril 2019-09-16 12:03:24 +02:00
parent fe72aca3fe
commit 1552154fb6
9 changed files with 9 additions and 0 deletions
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1
static/data/water_aug-cc-pVDZ_CC3.dat
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@ -1,5 +1,6 @@
# title : Water
# code :
# geometry: CC3,aug-cc-pVTZ,gaussian
# method : CC3
# basis : aug-cc-pVDZ,gaussian
# doi : 10.1021/acs.jctc.8b00406

1
static/data/water_aug-cc-pVDZ_CCSDT.dat
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# title : Water
# code :
# geometry: CC3,aug-cc-pVTZ,gaussian
# method : CCSDT
# basis : aug-cc-pVDZ,gaussian
# doi : 10.1021/acs.jctc.8b00406

1
static/data/water_aug-cc-pVDZ_CCSDTQ.dat
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@ -1,5 +1,6 @@
# title : Water
# code :
# geometry: CC3,aug-cc-pVTZ,gaussian
# method : CCSDTQ
# basis : aug-cc-pVDZ,gaussian
# doi : 10.1021/acs.jctc.8b00406

1
static/data/water_aug-cc-pVDZ_CCSDTQP.dat
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@ -1,5 +1,6 @@
# title : Water
# code :
# geometry: CC3,aug-cc-pVTZ,gaussian
# method : CCSDTQP
# basis : aug-cc-pVDZ,gaussian
# doi : 10.1021/acs.jctc.8b00406

1
static/data/water_aug-cc-pVDZ_exFCI.dat
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@ -1,5 +1,6 @@
# title : Water
# code :
# geometry: CC3,aug-cc-pVTZ,gaussian
# method : exFCI
# basis : aug-cc-pVDZ,gaussian
# doi : 10.1021/acs.jctc.8b00406

1
static/data/water_aug-cc-pVTZ_CC3.dat
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@ -1,5 +1,6 @@
# title : Water
# code :
# geometry: CC3,aug-cc-pVTZ,gaussian
# method : CC3
# basis : aug-cc-pVTZ,gaussian
# doi : 10.1021/acs.jctc.8b00406

1
static/data/water_aug-cc-pVTZ_CCSDT.dat
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@ -1,5 +1,6 @@
# title : Water
# code :
# geometry: CC3,aug-cc-pVTZ,gaussian
# method : CCSDT
# basis : aug-cc-pVTZ,gaussian
# doi : 10.1021/acs.jctc.8b00406

1
static/data/water_aug-cc-pVTZ_CCSDTQ.dat
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@ -1,5 +1,6 @@
# title : Water
# code :
# geometry: CC3,aug-cc-pVTZ,gaussian
# method : CCSDTQ
# basis : aug-cc-pVTZ,gaussian
# doi : 10.1021/acs.jctc.8b00406

1
static/data/water_aug-cc-pVTZ_exFCI.dat
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@ -1,5 +1,6 @@
# title : Water
# code :
# geometry: CC3,aug-cc-pVTZ,gaussian
# method : exFCI
# basis : aug-cc-pVTZ,gaussian
# doi : 10.1021/acs.jctc.8b00406