mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-08-25 13:41:50 +02:00
Add geometry and xyz for octatetraene
This commit is contained in:
parent
564fec1398
commit
221c4bf70e
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2),aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#5,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(2.5),aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#5,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : ADC(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#5,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC2,aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#5,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CC3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#5,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCCSDT-3,aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#5,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSD(2),aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#5,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSDR(3),aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#5,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CCSD,aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#5,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : CIS(D),aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#5,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SCS-CC2,aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#5,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#5,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-ADC(2) [TM],aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#5,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : SOS-CC2,aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#5,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Comment :
|
||||
# code :
|
||||
# method : TBE,aug-cc-pVTZ
|
||||
# geom :
|
||||
# geom : CC3,cc-pVTZ
|
||||
# set : QUEST#5,0
|
||||
|
||||
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||||
|
20
static/data/structures/QUEST5/octatetraene.xyz
Normal file
20
static/data/structures/QUEST5/octatetraene.xyz
Normal file
@ -0,0 +1,20 @@
|
||||
18
|
||||
Octatetraene,^1A_g,CC3,cc-pVTZ
|
||||
C 0.63315647 0.34288002 0.00000000
|
||||
C -0.63315647 -0.34288002 0.00000000
|
||||
C 1.82960447 -0.28027717 0.00000000
|
||||
C -1.82960447 0.28027717 0.00000000
|
||||
C 3.09941759 0.41077696 0.00000000
|
||||
C -3.09941759 -0.41077696 0.00000000
|
||||
C 4.28911826 -0.21008686 0.00000000
|
||||
C -4.28911826 0.21008686 0.00000000
|
||||
H 0.60756424 1.42510016 0.00000000
|
||||
H -0.60756424 -1.42510016 0.00000000
|
||||
H 1.85721281 -1.36229600 0.00000000
|
||||
H -1.85721281 1.36229600 0.00000000
|
||||
H 3.06377334 1.49139201 0.00000000
|
||||
H -3.06377334 -1.49139201 0.00000000
|
||||
H 4.35256837 -1.28854704 0.00000000
|
||||
H -4.35256837 1.28854704 0.00000000
|
||||
H 5.21370282 0.34408654 0.00000000
|
||||
H -5.21370282 -0.34408654 0.00000000
|
Loading…
Reference in New Issue
Block a user