mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-27 06:43:47 +01:00
17 lines
730 B
Plaintext
17 lines
730 B
Plaintext
|
# Molecule : Water
|
||
|
|
# Comment : Absorption energies of the water molecule
|
||
|
|
# code : MRCC
|
||
|
|
# method : exFCI,aug-cc-pVQZ
|
||
|
|
# geom : CC3,aug-cc-pVTZ
|
||
|
|
# DOI : 10.1021/acs.jctc.8b00406
|
||
|
|
|
||
|
|
# Initial state Final state Energies (eV)
|
||
|
|
####################### ####################### ############
|
||
|
|
# Spin Number Symm Spin Number Symm E_abs
|
||
|
|
1 1 A_1 1 1 B_1 7.68
|
||
|
|
1 1 A_1 1 1 A_2 9.46
|
||
|
|
1 1 A_1 1 2 A_1 10.02
|
||
|
|
1 1 A_1 1 3 B_1 7.30
|
||
|
|
1 1 A_1 3 1 A_2 9.28
|
||
|
|
1 1 A_1 3 1 A_1 9.58
|