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QUESTDB_website/static/data/abs/water_CCSDT_aug-cc-pVQZ.dat

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2019-12-17 12:19:26 +01:00
# Molecule : Water
# Comment :
# code :
# method : CCSDT,aug-cc-pVQZ
# geom :
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (n \rightarrow 3s) 7.64 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.41 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3s) 9.98 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.26 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.25 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.54 _ _ false