mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-08-27 22:51:57 +02:00
16 lines
733 B
Plaintext
16 lines
733 B
Plaintext
|
# Molecule : Water
|
||
|
# Comment : Absorption energies of the water molecule
|
||
|
# code : MRCC
|
||
|
# method : CCSDT,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 7.64
|
||
|
1 1 A_1 1 1 A_2 9.41
|
||
|
1 1 A_1 1 2 A_1 9.98
|
||
|
1 1 A_1 1 3 B_1 7.26
|
||
|
1 1 A_1 3 1 A_2 9.25
|
||
|
1 1 A_1 3 1 A_1 9.54
|