mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-08-26 06:01:49 +02:00
Fix CCSDTQP
This commit is contained in:
parent
7bd04ba668
commit
9c5b707cd3
16
static/data/abs/water_CCSDTQP_aug-cc-pVDZ.dat
Normal file
16
static/data/abs/water_CCSDTQP_aug-cc-pVDZ.dat
Normal file
@ -0,0 +1,16 @@
|
|||||||
|
# Molecule : Water
|
||||||
|
# Comment : Absorption energies of the water molecule
|
||||||
|
# code : MRCC
|
||||||
|
# method : CCSDTQP,aug-cc-pVDZ
|
||||||
|
# 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 7.53
|
||||||
|
1 1 A_1 1 1 A_2 9.32
|
||||||
|
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 9.49
|
@ -1,16 +0,0 @@
|
|||||||
# title : Water
|
|
||||||
# code : MRCC
|
|
||||||
# geometry: CC3,aug-cc-pVTZ,gaussian
|
|
||||||
# method : CCSDTQP
|
|
||||||
# basis : aug-cc-pVDZ,gaussian
|
|
||||||
# doi : 10.1021/acs.jctc.8b00406
|
|
||||||
|
|
||||||
# start end data
|
|
||||||
################### ####################### #######
|
|
||||||
# Spin number Symm Spin number Symm E_abs
|
|
||||||
1 1 A_1 1 1 B_1 7.53
|
|
||||||
1 1 A_1 1 1 A_2 9.32
|
|
||||||
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 9.49
|
|
Loading…
Reference in New Issue
Block a user