2019-08-23 11:50:35 +02:00
|
|
|
# title : Water
|
2019-09-16 12:17:12 +02:00
|
|
|
# code : MRCC
|
2019-09-16 12:03:24 +02:00
|
|
|
# geometry: CC3,aug-cc-pVTZ,gaussian
|
2019-09-16 09:52:57 +02:00
|
|
|
# method : exFCI
|
2019-08-23 11:50:35 +02:00
|
|
|
# basis : aug-cc-pVDZ,gaussian
|
|
|
|
|
# doi : 10.1021/acs.jctc.8b00406
|
|
|
|
|
|
|
|
|
|
# start end data
|
|
|
|
|
################### ####################### #######
|
2019-09-02 09:34:43 +02:00
|
|
|
# Spin number Symm Spin number Symm E_abs
|
2019-08-23 11:50:35 +02:00
|
|
|
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
|
