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Add new data files
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data/water_aug-cc-pVDZ_CCSDT.dat
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data/water_aug-cc-pVDZ_CCSDT.dat
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# title : Water
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# code
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# method : CCSDT
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# basis : aug-cc-pVDZ,gaussian
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# doi : 10.1021/acs.jctc.8b00406
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# start end data
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################### ####################### #######
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# Spin number Symm Spin number Symm E_vert
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1 1 A_1 1 1 B_1 7.50
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1 1 A_1 1 1 A_2 9.28
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1 1 A_1 1 2 A_1 9.90
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1 1 A_1 1 3 B_1 7.11
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1 1 A_1 3 1 A_2 9.11
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1 1 A_1 3 1 A_1 9.45
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data/water_aug-cc-pVDZ_CCSDTQ.dat
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data/water_aug-cc-pVDZ_CCSDTQ.dat
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# title : Water
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# code
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# method : CCSDTQ
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# basis : aug-cc-pVDZ,gaussian
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# doi : 10.1021/acs.jctc.8b00406
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# start end data
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################### ####################### #######
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# Spin number Symm Spin number Symm E_vert
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1 1 A_1 1 1 B_1 7.53
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1 1 A_1 1 1 A_2 9.31
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1 1 A_1 1 2 A_1 9.94
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1 1 A_1 1 3 B_1 7.14
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1 1 A_1 3 1 A_2 9.14
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1 1 A_1 3 1 A_1 9.48
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data/water_aug-cc-pVDZ_CCSDTQP.dat
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data/water_aug-cc-pVDZ_CCSDTQP.dat
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# title : Water
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# code
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# method : CCSDTQP
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# basis : aug-cc-pVDZ,gaussian
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# doi : 10.1021/acs.jctc.8b00406
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# start end data
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################### ####################### #######
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# Spin number Symm Spin number Symm E_vert
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1 1 A_1 1 1 B_1 7.53
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1 1 A_1 1 1 A_2 9.32
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1 1 A_1 1 2 A_1 9.94
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1 1 A_1 1 3 B_1 7.14
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1 1 A_1 3 1 A_2 9.14
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1 1 A_1 3 1 A_1 9.49
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data/water_aug-cc-pVDZ_exFCI.dat
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data/water_aug-cc-pVDZ_exFCI.dat
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# title : Water
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# code
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# method : CC3
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# basis : aug-cc-pVDZ,gaussian
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# doi : 10.1021/acs.jctc.8b00406
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# start end data
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################### ####################### #######
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# Spin number Symm Spin number Symm E_vert
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1 1 A_1 1 1 B_1 7.53
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1 1 A_1 1 1 A_2 9.31
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1 1 A_1 1 2 A_1 9.94
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1 1 A_1 1 3 B_1 7.14
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1 1 A_1 3 1 A_2 9.14
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1 1 A_1 3 1 A_1 9.48
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