QUESTDB_website/static/data/water_aug-cc-pVTZ_CCSDTQ.dat

# 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
Add aug-cc-pVTZ data 2019-08-31 16:48:08 +02:00			`# title : Water`
Add Code value for each data file 2019-09-16 12:17:12 +02:00			`# code : MRCC`
Add geometry to data files 2019-09-16 12:03:24 +02:00			`# geometry: CC3,aug-cc-pVTZ,gaussian`
Add aug-cc-pVTZ data 2019-08-31 16:48:08 +02:00			`# method : CCSDTQ`
			`# basis : aug-cc-pVTZ,gaussian`
			`# doi : 10.1021/acs.jctc.8b00406`

			`# start end data`
			`################### ####################### #######`
Rename E_vert to E_abs 2019-09-02 09:34:43 +02:00			`# Spin number Symm Spin number Symm E_abs`
Add aug-cc-pVTZ data 2019-08-31 16:48:08 +02:00			`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`