diff --git a/static/data/abs/octatetraene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_ADC(2)_aug-cc-pVTZ.dat index b6808378..f1836f95 100644 --- a/static/data/abs/octatetraene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_ADC(2)_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/abs/octatetraene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_ADC(2.5)_aug-cc-pVTZ.dat index 531cff1c..b0abf044 100644 --- a/static/data/abs/octatetraene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_ADC(2.5)_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/abs/octatetraene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_ADC(3)_aug-cc-pVTZ.dat index 1676b501..68f4fa31 100644 --- a/static/data/abs/octatetraene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_ADC(3)_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/abs/octatetraene_CC2_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_CC2_aug-cc-pVTZ.dat index 5c7bd0b9..4d0eafdd 100644 --- a/static/data/abs/octatetraene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_CC2_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/abs/octatetraene_CC3_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_CC3_aug-cc-pVTZ.dat index 759e8463..aef705d6 100644 --- a/static/data/abs/octatetraene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_CC3_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/abs/octatetraene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_CCCSDT-3_aug-cc-pVTZ.dat index 2bfde448..ae90704c 100644 --- a/static/data/abs/octatetraene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_CCCSDT-3_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/abs/octatetraene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_CCSD(2)_aug-cc-pVTZ.dat index 01b32e4c..d02854ce 100644 --- a/static/data/abs/octatetraene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_CCSD(2)_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/abs/octatetraene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_CCSDR(3)_aug-cc-pVTZ.dat index 97ae7f1d..9ed8620c 100644 --- a/static/data/abs/octatetraene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_CCSDR(3)_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/abs/octatetraene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_CCSD_aug-cc-pVTZ.dat index c2b353ea..818b0772 100644 --- a/static/data/abs/octatetraene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_CCSD_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/abs/octatetraene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_CIS(D)_aug-cc-pVTZ.dat index 147875ec..9ed776b3 100644 --- a/static/data/abs/octatetraene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_CIS(D)_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/abs/octatetraene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_SCS-CC2_aug-cc-pVTZ.dat index f08fefc2..59c0ef0c 100644 --- a/static/data/abs/octatetraene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_SCS-CC2_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/abs/octatetraene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 3075d8dd..6dba490f 100644 --- a/static/data/abs/octatetraene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/abs/octatetraene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index de86416a..11ff5192 100644 --- a/static/data/abs/octatetraene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/abs/octatetraene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_SOS-CC2_aug-cc-pVTZ.dat index 5dc2c038..64e415af 100644 --- a/static/data/abs/octatetraene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_SOS-CC2_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/abs/octatetraene_TBE_aug-cc-pVTZ.dat b/static/data/abs/octatetraene_TBE_aug-cc-pVTZ.dat index 6391d396..fe18b550 100644 --- a/static/data/abs/octatetraene_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/octatetraene_TBE_aug-cc-pVTZ.dat @@ -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 diff --git a/static/data/structures/QUEST5/octatetraene.xyz b/static/data/structures/QUEST5/octatetraene.xyz new file mode 100644 index 00000000..1900001c --- /dev/null +++ b/static/data/structures/QUEST5/octatetraene.xyz @@ -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 \ No newline at end of file