QUESTDB_website/static/data/abs/cyclopropene_CCSDT_aug-cc-pVTZ.dat

# Molecule : Cyclopropene
# Comment  : 
# code     : MRCC
# method   : CCSDT,aug-cc-pVTZ
# geom     : CC3,aug-cc-pVTZ 
# set      : QUEST#1,0

# Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscillator strength    unsafe
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# Number  Spin  Symm       Number  Spin  Symm         type                                    E_abs         %T1            f            is unsafe
  1       1     A_1        1       1     B_1          (\mathrm{V};\sigma \rightarrow \pi^\star) 6.68          _              _            false
  1       1     A_1        1       1     B_2          (\mathrm{V};\pi \rightarrow \pi^\star)  6.75          _              _            false
Add first vertical table 2019-12-17 15:25:31 +01:00			`# Molecule : Cyclopropene`
			`# Comment :`
Add code 2019-12-18 19:32:28 +01:00			`# code : MRCC`
Add first vertical table 2019-12-17 15:25:31 +01:00			`# method : CCSDT,aug-cc-pVTZ`
Add geometry 2019-12-18 19:28:00 +01:00			`# geom : CC3,aug-cc-pVTZ`
Change sets handling 2020-09-20 17:53:58 +02:00			`# set : QUEST#1,0`
Add first vertical table 2019-12-17 15:25:31 +01:00
Fix Oscillator strength typo 2020-10-08 18:36:03 +02:00			`# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe`
			`####################### ####################### ######################################## ############# ####### ##################### #############`
Add first vertical table 2019-12-17 15:25:31 +01:00			`# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe`
Fix first symmetry alignment 2020-03-27 14:35:01 +01:00			`1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 6.68 _ _ false`
			`1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.75 _ _ false`