diff --git a/static/data/abs/acrolein_CASPT2_6-31+G(d).dat b/static/data/abs/acrolein_CASPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/acrolein_CASPT2_6-31+G(d).dat rename to static/data/abs/acrolein_CASPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/acrolein_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/acrolein_CASPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/acrolein_CASPT2_aug-cc-pVDZ.dat rename to static/data/abs/acrolein_CASPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/acrolein_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/acrolein_CASPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/acrolein_CASPT2_aug-cc-pVQZ.dat rename to static/data/abs/acrolein_CASPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/acrolein_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CASPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/acrolein_CASPT2_aug-cc-pVTZ.dat rename to static/data/abs/acrolein_CASPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/acrolein_CC3_6-31+G(d)_double.dat b/static/data/abs/acrolein_CC3_6-31+G(d)_double.dat new file mode 100644 index 00000000..4f9f5016 --- /dev/null +++ b/static/data/abs/acrolein_CC3_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.21 73 _ false diff --git a/static/data/abs/acrolein_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/acrolein_CC3_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..bb3c8c40 --- /dev/null +++ b/static/data/abs/acrolein_CC3_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.11 75 _ false diff --git a/static/data/abs/acrolein_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/acrolein_CC3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..b203edc8 --- /dev/null +++ b/static/data/abs/acrolein_CC3_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.08 75 _ false diff --git a/static/data/abs/acrolein_MS-CASPT2_6-31+G(d).dat b/static/data/abs/acrolein_MS-CASPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/acrolein_MS-CASPT2_6-31+G(d).dat rename to static/data/abs/acrolein_MS-CASPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ.dat b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ.dat rename to static/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ.dat b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ.dat rename to static/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ.dat b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ.dat rename to static/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/acrolein_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/acrolein_PC-NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/acrolein_PC-NEVPT2_6-31+G(d).dat rename to static/data/abs/acrolein_PC-NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/acrolein_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/acrolein_SC-NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/acrolein_SC-NEVPT2_6-31+G(d).dat rename to static/data/abs/acrolein_SC-NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/acrolein_XMS-CASPT2_6-31+G(d).dat b/static/data/abs/acrolein_XMS-CASPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/acrolein_XMS-CASPT2_6-31+G(d).dat rename to static/data/abs/acrolein_XMS-CASPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ.dat b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ.dat rename to static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ.dat b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ.dat rename to static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ.dat b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ.dat rename to static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/acrolein_exFCI_6-31+G(d).dat b/static/data/abs/acrolein_exFCI_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/acrolein_exFCI_6-31+G(d).dat rename to static/data/abs/acrolein_exFCI_6-31+G(d)_double.dat diff --git a/static/data/abs/acrolein_exFCI_double.dat b/static/data/abs/acrolein_exFCI_double.dat new file mode 100644 index 00000000..5921bbd4 --- /dev/null +++ b/static/data/abs/acrolein_exFCI_double.dat @@ -0,0 +1,12 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : exFCI +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.16 _ _ false + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.41 _ _ false diff --git a/static/data/abs/benzene_CASPT2_6-31+G(d).dat b/static/data/abs/benzene_CASPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/benzene_CASPT2_6-31+G(d).dat rename to static/data/abs/benzene_CASPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/benzene_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/benzene_CASPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/benzene_CASPT2_aug-cc-pVDZ.dat rename to static/data/abs/benzene_CASPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/benzene_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/benzene_CASPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/benzene_CASPT2_aug-cc-pVQZ.dat rename to static/data/abs/benzene_CASPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/benzene_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/benzene_CASPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/benzene_CASPT2_aug-cc-pVTZ.dat rename to static/data/abs/benzene_CASPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/benzene_CASPT2_double.dat b/static/data/abs/benzene_CASPT2_double.dat new file mode 100644 index 00000000..574c1e3f --- /dev/null +++ b/static/data/abs/benzene_CASPT2_double.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : CASPT2 +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.20 _ _ false diff --git a/static/data/abs/benzene_CC3_6-31+G(d)_double.dat b/static/data/abs/benzene_CC3_6-31+G(d)_double.dat new file mode 100644 index 00000000..3a1ba369 --- /dev/null +++ b/static/data/abs/benzene_CC3_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.50 72 _ false diff --git a/static/data/abs/benzene_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/benzene_CC3_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..4039f2eb --- /dev/null +++ b/static/data/abs/benzene_CC3_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.44 72 _ false diff --git a/static/data/abs/benzene_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/benzene_CC3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..25f74bc9 --- /dev/null +++ b/static/data/abs/benzene_CC3_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.38 73 _ false diff --git a/static/data/abs/benzene_CCSDT_6-31+G(d)_double.dat b/static/data/abs/benzene_CCSDT_6-31+G(d)_double.dat new file mode 100644 index 00000000..9c616919 --- /dev/null +++ b/static/data/abs/benzene_CCSDT_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.42 _ _ false diff --git a/static/data/abs/benzene_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/benzene_CCSDT_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..c6503ae7 --- /dev/null +++ b/static/data/abs/benzene_CCSDT_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.38 _ _ false diff --git a/static/data/abs/benzene_MS-CASPT2_6-31+G(d).dat b/static/data/abs/benzene_MS-CASPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/benzene_MS-CASPT2_6-31+G(d).dat rename to static/data/abs/benzene_MS-CASPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ.dat b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ.dat rename to static/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ.dat b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ.dat rename to static/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ.dat b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ.dat rename to static/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/benzene_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/benzene_PC-NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/benzene_PC-NEVPT2_6-31+G(d).dat rename to static/data/abs/benzene_PC-NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/benzene_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/benzene_SC-NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/benzene_SC-NEVPT2_6-31+G(d).dat rename to static/data/abs/benzene_SC-NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/benzene_XMS-CASPT2_6-31+G(d).dat b/static/data/abs/benzene_XMS-CASPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/benzene_XMS-CASPT2_6-31+G(d).dat rename to static/data/abs/benzene_XMS-CASPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ.dat b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ.dat rename to static/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ.dat b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ.dat rename to static/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ.dat b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ.dat rename to static/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/benzene_exFCI_6-31+G(d).dat b/static/data/abs/benzene_exFCI_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/benzene_exFCI_6-31+G(d).dat rename to static/data/abs/benzene_exFCI_6-31+G(d)_double.dat diff --git a/static/data/abs/benzene_exFCI_aug-cc-pVDZ.dat b/static/data/abs/benzene_exFCI_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/benzene_exFCI_aug-cc-pVDZ.dat rename to static/data/abs/benzene_exFCI_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/benzene_exFCI_aug-cc-pVQZ.dat b/static/data/abs/benzene_exFCI_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/benzene_exFCI_aug-cc-pVQZ.dat rename to static/data/abs/benzene_exFCI_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/benzene_exFCI_aug-cc-pVTZ.dat b/static/data/abs/benzene_exFCI_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/benzene_exFCI_aug-cc-pVTZ.dat rename to static/data/abs/benzene_exFCI_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/benzene_exFCI_double.dat b/static/data/abs/benzene_exFCI_double.dat new file mode 100644 index 00000000..741d1d54 --- /dev/null +++ b/static/data/abs/benzene_exFCI_double.dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : exFCI +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_{1g} 1 1 E_{2g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.41 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.06 _ _ false diff --git a/static/data/abs/beryllium_CASPT2_6-31+G(d).dat b/static/data/abs/beryllium_CASPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/beryllium_CASPT2_6-31+G(d).dat rename to static/data/abs/beryllium_CASPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/beryllium_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/beryllium_CASPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/beryllium_CASPT2_aug-cc-pVDZ.dat rename to static/data/abs/beryllium_CASPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/beryllium_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/beryllium_CASPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/beryllium_CASPT2_aug-cc-pVQZ.dat rename to static/data/abs/beryllium_CASPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/beryllium_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/beryllium_CASPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/beryllium_CASPT2_aug-cc-pVTZ.dat rename to static/data/abs/beryllium_CASPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/beryllium_CC3_6-31+G(d).dat b/static/data/abs/beryllium_CC3_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/beryllium_CC3_6-31+G(d).dat rename to static/data/abs/beryllium_CC3_6-31+G(d)_double.dat diff --git a/static/data/abs/beryllium_CC3_aug-cc-pVDZ.dat b/static/data/abs/beryllium_CC3_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/beryllium_CC3_aug-cc-pVDZ.dat rename to static/data/abs/beryllium_CC3_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/beryllium_CC3_aug-cc-pVQZ.dat b/static/data/abs/beryllium_CC3_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/beryllium_CC3_aug-cc-pVQZ.dat rename to static/data/abs/beryllium_CC3_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/beryllium_CC3_aug-cc-pVTZ.dat b/static/data/abs/beryllium_CC3_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/beryllium_CC3_aug-cc-pVTZ.dat rename to static/data/abs/beryllium_CC3_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/beryllium_CCSDTQ_6-31+G(d).dat b/static/data/abs/beryllium_CCSDTQ_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/beryllium_CCSDTQ_6-31+G(d).dat rename to static/data/abs/beryllium_CCSDTQ_6-31+G(d)_double.dat diff --git a/static/data/abs/beryllium_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/beryllium_CCSDTQ_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/beryllium_CCSDTQ_aug-cc-pVDZ.dat rename to static/data/abs/beryllium_CCSDTQ_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/beryllium_CCSDTQ_aug-cc-pVQZ.dat b/static/data/abs/beryllium_CCSDTQ_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/beryllium_CCSDTQ_aug-cc-pVQZ.dat rename to static/data/abs/beryllium_CCSDTQ_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/beryllium_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/beryllium_CCSDTQ_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/beryllium_CCSDTQ_aug-cc-pVTZ.dat rename to static/data/abs/beryllium_CCSDTQ_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/beryllium_CCSDT_6-31+G(d).dat b/static/data/abs/beryllium_CCSDT_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/beryllium_CCSDT_6-31+G(d).dat rename to static/data/abs/beryllium_CCSDT_6-31+G(d)_double.dat diff --git a/static/data/abs/beryllium_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/beryllium_CCSDT_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/beryllium_CCSDT_aug-cc-pVDZ.dat rename to static/data/abs/beryllium_CCSDT_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/beryllium_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/beryllium_CCSDT_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/beryllium_CCSDT_aug-cc-pVQZ.dat rename to static/data/abs/beryllium_CCSDT_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/beryllium_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/beryllium_CCSDT_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/beryllium_CCSDT_aug-cc-pVTZ.dat rename to static/data/abs/beryllium_CCSDT_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/beryllium_NEVPT2_6-31+G(d).dat b/static/data/abs/beryllium_NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/beryllium_NEVPT2_6-31+G(d).dat rename to static/data/abs/beryllium_NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/beryllium_NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/beryllium_NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/beryllium_NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/beryllium_NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/beryllium_NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/beryllium_NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/beryllium_NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/beryllium_NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/beryllium_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/beryllium_NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/beryllium_NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/beryllium_NEVPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/beryllium_exFCI_6-31+G(d).dat b/static/data/abs/beryllium_exFCI_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/beryllium_exFCI_6-31+G(d).dat rename to static/data/abs/beryllium_exFCI_6-31+G(d)_double.dat diff --git a/static/data/abs/beryllium_exFCI_aug-cc-pVDZ.dat b/static/data/abs/beryllium_exFCI_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/beryllium_exFCI_aug-cc-pVDZ.dat rename to static/data/abs/beryllium_exFCI_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/beryllium_exFCI_aug-cc-pVQZ.dat b/static/data/abs/beryllium_exFCI_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/beryllium_exFCI_aug-cc-pVQZ.dat rename to static/data/abs/beryllium_exFCI_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/beryllium_exFCI_aug-cc-pVTZ.dat b/static/data/abs/beryllium_exFCI_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/beryllium_exFCI_aug-cc-pVTZ.dat rename to static/data/abs/beryllium_exFCI_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/beryllium_exFCI_double.dat b/static/data/abs/beryllium_exFCI_double.dat new file mode 100644 index 00000000..559afad9 --- /dev/null +++ b/static/data/abs/beryllium_exFCI_double.dat @@ -0,0 +1,12 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : exFCI +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.06 _ _ false + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 6.55 _ _ false diff --git a/static/data/abs/butadiene_CASPT2_6-31+G(d).dat b/static/data/abs/butadiene_CASPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/butadiene_CASPT2_6-31+G(d).dat rename to static/data/abs/butadiene_CASPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/butadiene_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/butadiene_CASPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/butadiene_CASPT2_aug-cc-pVDZ.dat rename to static/data/abs/butadiene_CASPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/butadiene_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/butadiene_CASPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/butadiene_CASPT2_aug-cc-pVQZ.dat rename to static/data/abs/butadiene_CASPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/butadiene_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CASPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/butadiene_CASPT2_aug-cc-pVTZ.dat rename to static/data/abs/butadiene_CASPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/butadiene_CC3_6-31+G(d)_double.dat b/static/data/abs/butadiene_CC3_6-31+G(d)_double.dat new file mode 100644 index 00000000..2d970c6b --- /dev/null +++ b/static/data/abs/butadiene_CC3_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.73 74 _ false diff --git a/static/data/abs/butadiene_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/butadiene_CC3_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..6873e530 --- /dev/null +++ b/static/data/abs/butadiene_CC3_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.68 76 _ false diff --git a/static/data/abs/butadiene_CC3_aug-cc-pVQZ.dat b/static/data/abs/butadiene_CC3_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/butadiene_CC3_aug-cc-pVQZ.dat rename to static/data/abs/butadiene_CC3_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/butadiene_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/butadiene_CC3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..9f01300c --- /dev/null +++ b/static/data/abs/butadiene_CC3_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.67 75 _ false diff --git a/static/data/abs/butadiene_CCSDT_6-31+G(d)_double.dat b/static/data/abs/butadiene_CCSDT_6-31+G(d)_double.dat new file mode 100644 index 00000000..f37d3f58 --- /dev/null +++ b/static/data/abs/butadiene_CCSDT_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.63 _ _ false diff --git a/static/data/abs/butadiene_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/butadiene_CCSDT_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..d62b7925 --- /dev/null +++ b/static/data/abs/butadiene_CCSDT_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.59 _ _ false diff --git a/static/data/abs/butadiene_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/butadiene_PC-NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/butadiene_PC-NEVPT2_6-31+G(d).dat rename to static/data/abs/butadiene_PC-NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/butadiene_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/butadiene_SC-NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/butadiene_SC-NEVPT2_6-31+G(d).dat rename to static/data/abs/butadiene_SC-NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/butadiene_exFCI_6-31+G(d).dat b/static/data/abs/butadiene_exFCI_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/butadiene_exFCI_6-31+G(d).dat rename to static/data/abs/butadiene_exFCI_6-31+G(d)_double.dat diff --git a/static/data/abs/butadiene_exFCI_aug-cc-pVDZ.dat b/static/data/abs/butadiene_exFCI_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/butadiene_exFCI_aug-cc-pVDZ.dat rename to static/data/abs/butadiene_exFCI_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/butadiene_exFCI_aug-cc-pVQZ.dat b/static/data/abs/butadiene_exFCI_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/butadiene_exFCI_aug-cc-pVQZ.dat rename to static/data/abs/butadiene_exFCI_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/butadiene_exFCI_aug-cc-pVTZ.dat b/static/data/abs/butadiene_exFCI_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/butadiene_exFCI_aug-cc-pVTZ.dat rename to static/data/abs/butadiene_exFCI_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/butadiene_exFCI_double.dat b/static/data/abs/butadiene_exFCI_double.dat new file mode 100644 index 00000000..64f0d8ef --- /dev/null +++ b/static/data/abs/butadiene_exFCI_double.dat @@ -0,0 +1,12 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : exFCI +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 6.55 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 2.11 _ _ false diff --git a/static/data/abs/carbon_dimer_CASPT2_6-31+G(d).dat b/static/data/abs/carbon_dimer_CASPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_CASPT2_6-31+G(d).dat rename to static/data/abs/carbon_dimer_CASPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ.dat rename to static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ.dat rename to static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ.dat rename to static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/carbon_dimer_CC3_6-31+G(d).dat b/static/data/abs/carbon_dimer_CC3_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_CC3_6-31+G(d).dat rename to static/data/abs/carbon_dimer_CC3_6-31+G(d)_double.dat diff --git a/static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ.dat rename to static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ.dat b/static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ.dat rename to static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ.dat rename to static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d).dat b/static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d).dat rename to static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d)_double.dat diff --git a/static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ.dat rename to static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d).dat b/static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d).dat rename to static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d)_double.dat diff --git a/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ.dat rename to static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ.dat rename to static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/carbon_dimer_CCSDT_6-31+G(d).dat b/static/data/abs/carbon_dimer_CCSDT_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_CCSDT_6-31+G(d).dat rename to static/data/abs/carbon_dimer_CCSDT_6-31+G(d)_double.dat diff --git a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ.dat rename to static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ.dat rename to static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ.dat rename to static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d).dat rename to static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d).dat rename to static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/carbon_dimer_exFCI_6-31+G(d).dat b/static/data/abs/carbon_dimer_exFCI_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_exFCI_6-31+G(d).dat rename to static/data/abs/carbon_dimer_exFCI_6-31+G(d)_double.dat diff --git a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ.dat rename to static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ.dat b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ.dat rename to static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ.dat rename to static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/carbon_dimer_exFCI_double.dat b/static/data/abs/carbon_dimer_exFCI_double.dat new file mode 100644 index 00000000..4ae41b9f --- /dev/null +++ b/static/data/abs/carbon_dimer_exFCI_double.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : exFCI +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.11 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.43 _ _ false diff --git a/static/data/abs/carbon_trimer_CASPT2_6-31+G(d).dat b/static/data/abs/carbon_trimer_CASPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/carbon_trimer_CASPT2_6-31+G(d).dat rename to static/data/abs/carbon_trimer_CASPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/carbon_trimer_CASPT2_aug-cc-pVDZ.dat rename to static/data/abs/carbon_trimer_CASPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/carbon_trimer_CASPT2_aug-cc-pVQZ.dat rename to static/data/abs/carbon_trimer_CASPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/carbon_trimer_CASPT2_aug-cc-pVTZ.dat rename to static/data/abs/carbon_trimer_CASPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/carbon_trimer_CC3_6-31+G(d).dat b/static/data/abs/carbon_trimer_CC3_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/carbon_trimer_CC3_6-31+G(d).dat rename to static/data/abs/carbon_trimer_CC3_6-31+G(d)_double.dat diff --git a/static/data/abs/carbon_trimer_CC3_aug-cc-pVDZ.dat b/static/data/abs/carbon_trimer_CC3_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/carbon_trimer_CC3_aug-cc-pVDZ.dat rename to static/data/abs/carbon_trimer_CC3_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/carbon_trimer_CC3_aug-cc-pVQZ.dat b/static/data/abs/carbon_trimer_CC3_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/carbon_trimer_CC3_aug-cc-pVQZ.dat rename to static/data/abs/carbon_trimer_CC3_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/carbon_trimer_CC3_aug-cc-pVTZ.dat b/static/data/abs/carbon_trimer_CC3_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/carbon_trimer_CC3_aug-cc-pVTZ.dat rename to static/data/abs/carbon_trimer_CC3_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/carbon_trimer_CCSDTQ_6-31+G(d).dat b/static/data/abs/carbon_trimer_CCSDTQ_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/carbon_trimer_CCSDTQ_6-31+G(d).dat rename to static/data/abs/carbon_trimer_CCSDTQ_6-31+G(d)_double.dat diff --git a/static/data/abs/carbon_trimer_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/carbon_trimer_CCSDTQ_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/carbon_trimer_CCSDTQ_aug-cc-pVDZ.dat rename to static/data/abs/carbon_trimer_CCSDTQ_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/carbon_trimer_CCSDT_6-31+G(d).dat b/static/data/abs/carbon_trimer_CCSDT_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/carbon_trimer_CCSDT_6-31+G(d).dat rename to static/data/abs/carbon_trimer_CCSDT_6-31+G(d)_double.dat diff --git a/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/carbon_trimer_CCSDT_aug-cc-pVDZ.dat rename to static/data/abs/carbon_trimer_CCSDT_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/carbon_trimer_CCSDT_aug-cc-pVQZ.dat rename to static/data/abs/carbon_trimer_CCSDT_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/carbon_trimer_CCSDT_aug-cc-pVTZ.dat rename to static/data/abs/carbon_trimer_CCSDT_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/carbon_trimer_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/carbon_trimer_PC-NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/carbon_trimer_PC-NEVPT2_6-31+G(d).dat rename to static/data/abs/carbon_trimer_PC-NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/carbon_trimer_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/carbon_trimer_SC-NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/carbon_trimer_SC-NEVPT2_6-31+G(d).dat rename to static/data/abs/carbon_trimer_SC-NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/carbon_trimer_exFCI_6-31+G(d).dat b/static/data/abs/carbon_trimer_exFCI_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/carbon_trimer_exFCI_6-31+G(d).dat rename to static/data/abs/carbon_trimer_exFCI_6-31+G(d)_double.dat diff --git a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVDZ.dat b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/carbon_trimer_exFCI_aug-cc-pVDZ.dat rename to static/data/abs/carbon_trimer_exFCI_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVQZ.dat b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/carbon_trimer_exFCI_aug-cc-pVQZ.dat rename to static/data/abs/carbon_trimer_exFCI_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVTZ.dat b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/carbon_trimer_exFCI_aug-cc-pVTZ.dat rename to static/data/abs/carbon_trimer_exFCI_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/carbon_trimer_exFCI_double.dat b/static/data/abs/carbon_trimer_exFCI_double.dat new file mode 100644 index 00000000..9f6d4d93 --- /dev/null +++ b/static/data/abs/carbon_trimer_exFCI_double.dat @@ -0,0 +1,11 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : exFCI +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 12.15 _ _ false diff --git a/static/data/abs/ethylene_CASPT2_6-31+G(d).dat b/static/data/abs/ethylene_CASPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/ethylene_CASPT2_6-31+G(d).dat rename to static/data/abs/ethylene_CASPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/ethylene_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/ethylene_CASPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/ethylene_CASPT2_aug-cc-pVDZ.dat rename to static/data/abs/ethylene_CASPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/ethylene_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/ethylene_CASPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/ethylene_CASPT2_aug-cc-pVQZ.dat rename to static/data/abs/ethylene_CASPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/ethylene_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CASPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/ethylene_CASPT2_aug-cc-pVTZ.dat rename to static/data/abs/ethylene_CASPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/ethylene_CC3_6-31+G(d)_double.dat b/static/data/abs/ethylene_CC3_6-31+G(d)_double.dat new file mode 100644 index 00000000..c642954d --- /dev/null +++ b/static/data/abs/ethylene_CC3_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.82 4 _ false diff --git a/static/data/abs/ethylene_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_CC3_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..bd8de2f2 --- /dev/null +++ b/static/data/abs/ethylene_CC3_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.57 15 _ false diff --git a/static/data/abs/ethylene_CC3_aug-cc-pVQZ.dat b/static/data/abs/ethylene_CC3_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/ethylene_CC3_aug-cc-pVQZ.dat rename to static/data/abs/ethylene_CC3_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/ethylene_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/ethylene_CC3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..371c799f --- /dev/null +++ b/static/data/abs/ethylene_CC3_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.42 20 _ false diff --git a/static/data/abs/ethylene_CCSDTQP_6-31+G(d).dat b/static/data/abs/ethylene_CCSDTQP_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/ethylene_CCSDTQP_6-31+G(d).dat rename to static/data/abs/ethylene_CCSDTQP_6-31+G(d)_double.dat diff --git a/static/data/abs/ethylene_CCSDTQ_6-31+G(d)_double.dat b/static/data/abs/ethylene_CCSDTQ_6-31+G(d)_double.dat new file mode 100644 index 00000000..665135e5 --- /dev/null +++ b/static/data/abs/ethylene_CCSDTQ_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.39 _ _ false diff --git a/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..cd76dec4 --- /dev/null +++ b/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.07 _ _ false diff --git a/static/data/abs/ethylene_CCSDT_6-31+G(d)_double.dat b/static/data/abs/ethylene_CCSDT_6-31+G(d)_double.dat new file mode 100644 index 00000000..7ec38c55 --- /dev/null +++ b/static/data/abs/ethylene_CCSDT_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.50 _ _ false diff --git a/static/data/abs/ethylene_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_CCSDT_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..af54f568 --- /dev/null +++ b/static/data/abs/ethylene_CCSDT_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.20 _ _ false diff --git a/static/data/abs/ethylene_MS-CASPT2_6-31+G(d).dat b/static/data/abs/ethylene_MS-CASPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/ethylene_MS-CASPT2_6-31+G(d).dat rename to static/data/abs/ethylene_MS-CASPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ.dat b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ.dat rename to static/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ.dat b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ.dat rename to static/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ.dat b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ.dat rename to static/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/ethylene_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/ethylene_PC-NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/ethylene_PC-NEVPT2_6-31+G(d).dat rename to static/data/abs/ethylene_PC-NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/ethylene_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/ethylene_SC-NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/ethylene_SC-NEVPT2_6-31+G(d).dat rename to static/data/abs/ethylene_SC-NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/ethylene_XMS-CASPT2_6-31+G(d).dat b/static/data/abs/ethylene_XMS-CASPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/ethylene_XMS-CASPT2_6-31+G(d).dat rename to static/data/abs/ethylene_XMS-CASPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVDZ.dat b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVDZ.dat rename to static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ.dat b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ.dat rename to static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVTZ.dat b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVTZ.dat rename to static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/ethylene_exFCI_6-31+G(d).dat b/static/data/abs/ethylene_exFCI_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/ethylene_exFCI_6-31+G(d).dat rename to static/data/abs/ethylene_exFCI_6-31+G(d)_double.dat diff --git a/static/data/abs/ethylene_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/ethylene_exFCI_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..9959fa38 --- /dev/null +++ b/static/data/abs/ethylene_exFCI_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : exFCI,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 13.07 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.45 _ _ false diff --git a/static/data/abs/ethylene_exFCI_aug-cc-pVTZ_double.dat b/static/data/abs/ethylene_exFCI_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..e5e0228e --- /dev/null +++ b/static/data/abs/ethylene_exFCI_aug-cc-pVTZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : exFCI,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 12.92 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.35 _ _ false diff --git a/static/data/abs/ethylene_exFCI_double.dat b/static/data/abs/ethylene_exFCI_double.dat new file mode 100644 index 00000000..92410497 --- /dev/null +++ b/static/data/abs/ethylene_exFCI_double.dat @@ -0,0 +1,12 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : exFCI +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 12.15 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.82 _ _ false diff --git a/static/data/abs/formaldehyde_CASPT2_6-31+G(d).dat b/static/data/abs/formaldehyde_CASPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/formaldehyde_CASPT2_6-31+G(d).dat rename to static/data/abs/formaldehyde_CASPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ.dat rename to static/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ.dat rename to static/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ.dat rename to static/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/formaldehyde_CC3_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_CC3_6-31+G(d)_double.dat new file mode 100644 index 00000000..3a2e0869 --- /dev/null +++ b/static/data/abs/formaldehyde_CC3_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 11.49 5 _ false diff --git a/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..070c7ad2 --- /dev/null +++ b/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 11.22 4 _ false diff --git a/static/data/abs/formaldehyde_CC3_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CC3_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/formaldehyde_CC3_aug-cc-pVQZ.dat rename to static/data/abs/formaldehyde_CC3_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..976b1c84 --- /dev/null +++ b/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 11.20 5 _ false diff --git a/static/data/abs/formaldehyde_CCSDTQP_6-31+G(d).dat b/static/data/abs/formaldehyde_CCSDTQP_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/formaldehyde_CCSDTQP_6-31+G(d).dat rename to static/data/abs/formaldehyde_CCSDTQP_6-31+G(d)_double.dat diff --git a/static/data/abs/formaldehyde_CCSDTQ_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_CCSDTQ_6-31+G(d)_double.dat new file mode 100644 index 00000000..268cd9db --- /dev/null +++ b/static/data/abs/formaldehyde_CCSDTQ_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CCSDTQ,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.87 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..354996d5 --- /dev/null +++ b/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.44 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDT_6-31+G(d)_double.dat b/static/data/abs/formaldehyde_CCSDT_6-31+G(d)_double.dat new file mode 100644 index 00000000..6af98de9 --- /dev/null +++ b/static/data/abs/formaldehyde_CCSDT_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 11.10 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..2e01a306 --- /dev/null +++ b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.78 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ.dat rename to static/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ_double.dat b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..fc0410c2 --- /dev/null +++ b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.79 _ _ false diff --git a/static/data/abs/formaldehyde_MS-CASPT2_6-31+G(d).dat b/static/data/abs/formaldehyde_MS-CASPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/formaldehyde_MS-CASPT2_6-31+G(d).dat rename to static/data/abs/formaldehyde_MS-CASPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ.dat rename to static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ.dat rename to static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ.dat rename to static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d).dat rename to static/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/formaldehyde_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/formaldehyde_SC-NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/formaldehyde_SC-NEVPT2_6-31+G(d).dat rename to static/data/abs/formaldehyde_SC-NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/formaldehyde_XMS-CASPT2_6-31+G(d).dat b/static/data/abs/formaldehyde_XMS-CASPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/formaldehyde_XMS-CASPT2_6-31+G(d).dat rename to static/data/abs/formaldehyde_XMS-CASPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVDZ.dat rename to static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ.dat rename to static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ.dat rename to static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/formaldehyde_exFCI_6-31+G(d).dat b/static/data/abs/formaldehyde_exFCI_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/formaldehyde_exFCI_6-31+G(d).dat rename to static/data/abs/formaldehyde_exFCI_6-31+G(d)_double.dat diff --git a/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..9aca7c8a --- /dev/null +++ b/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : exFCI,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.45 _ _ false + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 5.48 _ _ false diff --git a/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ_double.dat b/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..33a65280 --- /dev/null +++ b/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : exFCI,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 10.35 _ _ false diff --git a/static/data/abs/formaldehyde_exFCI_double.dat b/static/data/abs/formaldehyde_exFCI_double.dat new file mode 100644 index 00000000..59d805d2 --- /dev/null +++ b/static/data/abs/formaldehyde_exFCI_double.dat @@ -0,0 +1,12 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : exFCI +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 9.82 _ _ false + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 5.66 _ _ false diff --git a/static/data/abs/glyoxal_CASPT2_6-31+G(d).dat b/static/data/abs/glyoxal_CASPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/glyoxal_CASPT2_6-31+G(d).dat rename to static/data/abs/glyoxal_CASPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/glyoxal_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/glyoxal_CASPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/glyoxal_CASPT2_aug-cc-pVDZ.dat rename to static/data/abs/glyoxal_CASPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/glyoxal_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/glyoxal_CASPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/glyoxal_CASPT2_aug-cc-pVQZ.dat rename to static/data/abs/glyoxal_CASPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/glyoxal_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CASPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/glyoxal_CASPT2_aug-cc-pVTZ.dat rename to static/data/abs/glyoxal_CASPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/glyoxal_CC3_6-31+G(d)_double.dat b/static/data/abs/glyoxal_CC3_6-31+G(d)_double.dat new file mode 100644 index 00000000..d344d44d --- /dev/null +++ b/static/data/abs/glyoxal_CC3_6-31+G(d)_double.dat @@ -0,0 +1,12 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.74 0 _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.78 65 _ false diff --git a/static/data/abs/glyoxal_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/glyoxal_CC3_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..c577ac10 --- /dev/null +++ b/static/data/abs/glyoxal_CC3_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.70 1 _ false + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.77 67 _ false diff --git a/static/data/abs/glyoxal_CC3_aug-cc-pVQZ.dat b/static/data/abs/glyoxal_CC3_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/glyoxal_CC3_aug-cc-pVQZ.dat rename to static/data/abs/glyoxal_CC3_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/glyoxal_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/glyoxal_CC3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..bf19a36e --- /dev/null +++ b/static/data/abs/glyoxal_CC3_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 1 _ false diff --git a/static/data/abs/glyoxal_CC3_double.dat b/static/data/abs/glyoxal_CC3_double.dat new file mode 100644 index 00000000..0c935b1e --- /dev/null +++ b/static/data/abs/glyoxal_CC3_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CC3 +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.58 _ _ false diff --git a/static/data/abs/glyoxal_CCSDT_6-31+G(d)_double.dat b/static/data/abs/glyoxal_CCSDT_6-31+G(d)_double.dat new file mode 100644 index 00000000..793e4e13 --- /dev/null +++ b/static/data/abs/glyoxal_CCSDT_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.24 _ _ false diff --git a/static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..f5e8da0c --- /dev/null +++ b/static/data/abs/glyoxal_CCSDT_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.22 _ _ false diff --git a/static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ_double.dat b/static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..d02d2b0b --- /dev/null +++ b/static/data/abs/glyoxal_CCSDT_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.35 _ _ false diff --git a/static/data/abs/glyoxal_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/glyoxal_PC-NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/glyoxal_PC-NEVPT2_6-31+G(d).dat rename to static/data/abs/glyoxal_PC-NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/glyoxal_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/glyoxal_SC-NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/glyoxal_SC-NEVPT2_6-31+G(d).dat rename to static/data/abs/glyoxal_SC-NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/glyoxal_exFCI_6-31+G(d).dat b/static/data/abs/glyoxal_exFCI_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/glyoxal_exFCI_6-31+G(d).dat rename to static/data/abs/glyoxal_exFCI_6-31+G(d)_double.dat diff --git a/static/data/abs/glyoxal_exFCI_aug-cc-pVDZ.dat b/static/data/abs/glyoxal_exFCI_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/glyoxal_exFCI_aug-cc-pVDZ.dat rename to static/data/abs/glyoxal_exFCI_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/glyoxal_exFCI_double.dat b/static/data/abs/glyoxal_exFCI_double.dat new file mode 100644 index 00000000..42826ef3 --- /dev/null +++ b/static/data/abs/glyoxal_exFCI_double.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : exFCI +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.66 _ _ false diff --git a/static/data/abs/hexatriene_CASPT2_6-31+G(d).dat b/static/data/abs/hexatriene_CASPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/hexatriene_CASPT2_6-31+G(d).dat rename to static/data/abs/hexatriene_CASPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/hexatriene_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/hexatriene_CASPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/hexatriene_CASPT2_aug-cc-pVDZ.dat rename to static/data/abs/hexatriene_CASPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/hexatriene_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/hexatriene_CASPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/hexatriene_CASPT2_aug-cc-pVQZ.dat rename to static/data/abs/hexatriene_CASPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/hexatriene_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CASPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/hexatriene_CASPT2_aug-cc-pVTZ.dat rename to static/data/abs/hexatriene_CASPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/hexatriene_CC3_6-31+G(d).dat b/static/data/abs/hexatriene_CC3_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/hexatriene_CC3_6-31+G(d).dat rename to static/data/abs/hexatriene_CC3_6-31+G(d)_double.dat diff --git a/static/data/abs/hexatriene_CC3_aug-cc-pVDZ.dat b/static/data/abs/hexatriene_CC3_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/hexatriene_CC3_aug-cc-pVDZ.dat rename to static/data/abs/hexatriene_CC3_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/hexatriene_CC3_double.dat b/static/data/abs/hexatriene_CC3_double.dat new file mode 100644 index 00000000..b51138b7 --- /dev/null +++ b/static/data/abs/hexatriene_CC3_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CC3 +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.58 _ _ false diff --git a/static/data/abs/hexatriene_CCSDT_6-31+G(d).dat b/static/data/abs/hexatriene_CCSDT_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/hexatriene_CCSDT_6-31+G(d).dat rename to static/data/abs/hexatriene_CCSDT_6-31+G(d)_double.dat diff --git a/static/data/abs/hexatriene_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/hexatriene_PC-NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/hexatriene_PC-NEVPT2_6-31+G(d).dat rename to static/data/abs/hexatriene_PC-NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/hexatriene_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/hexatriene_SC-NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/hexatriene_SC-NEVPT2_6-31+G(d).dat rename to static/data/abs/hexatriene_SC-NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/hexatriene_exFCI_6-31+G(d).dat b/static/data/abs/hexatriene_exFCI_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/hexatriene_exFCI_6-31+G(d).dat rename to static/data/abs/hexatriene_exFCI_6-31+G(d)_double.dat diff --git a/static/data/abs/hexatriene_exFCI_aug-cc-pVDZ.dat b/static/data/abs/hexatriene_exFCI_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/hexatriene_exFCI_aug-cc-pVDZ.dat rename to static/data/abs/hexatriene_exFCI_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/hexatriene_exFCI_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_exFCI_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/hexatriene_exFCI_aug-cc-pVTZ.dat rename to static/data/abs/hexatriene_exFCI_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/hexatriene_exFCI_double.dat b/static/data/abs/hexatriene_exFCI_double.dat new file mode 100644 index 00000000..1803b3db --- /dev/null +++ b/static/data/abs/hexatriene_exFCI_double.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : exFCI +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 4.72 _ _ false diff --git a/static/data/abs/nitrosomethane_CASPT2_6-31+G(d).dat b/static/data/abs/nitrosomethane_CASPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/nitrosomethane_CASPT2_6-31+G(d).dat rename to static/data/abs/nitrosomethane_CASPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ.dat rename to static/data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ.dat rename to static/data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ.dat rename to static/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/nitrosomethane_CC3_6-31+G(d)_double.dat b/static/data/abs/nitrosomethane_CC3_6-31+G(d)_double.dat new file mode 100644 index 00000000..286e527a --- /dev/null +++ b/static/data/abs/nitrosomethane_CC3_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.73 2 _ false diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..b8423f91 --- /dev/null +++ b/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.75 4 _ false diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ.dat rename to static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..741aa0eb --- /dev/null +++ b/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.76 3 _ false diff --git a/static/data/abs/nitrosomethane_CCSDT_6-31+G(d)_double.dat b/static/data/abs/nitrosomethane_CCSDT_6-31+G(d)_double.dat new file mode 100644 index 00000000..8fd9591e --- /dev/null +++ b/static/data/abs/nitrosomethane_CCSDT_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.26 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..4b281848 --- /dev/null +++ b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.26 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ_double.dat b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..8d34d5ce --- /dev/null +++ b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 5.29 _ _ false diff --git a/static/data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d).dat rename to static/data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d).dat rename to static/data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/nitrosomethane_exFCI_6-31+G(d).dat b/static/data/abs/nitrosomethane_exFCI_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/nitrosomethane_exFCI_6-31+G(d).dat rename to static/data/abs/nitrosomethane_exFCI_6-31+G(d)_double.dat diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ_double.dat b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..917e8940 --- /dev/null +++ b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : exFCI,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.84 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.40 _ _ false diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/nitrosomethane_exFCI_aug-cc-pVQZ.dat rename to static/data/abs/nitrosomethane_exFCI_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ_double.dat b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..b9b4811b --- /dev/null +++ b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : exFCI,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.76 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.33 _ _ false diff --git a/static/data/abs/nitrosomethane_exFCI_double.dat b/static/data/abs/nitrosomethane_exFCI_double.dat new file mode 100644 index 00000000..ae505cbc --- /dev/null +++ b/static/data/abs/nitrosomethane_exFCI_double.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : exFCI +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.72 _ _ false diff --git a/static/data/abs/nitroxyl_CASPT2_6-31+G(d).dat b/static/data/abs/nitroxyl_CASPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/nitroxyl_CASPT2_6-31+G(d).dat rename to static/data/abs/nitroxyl_CASPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ.dat rename to static/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ.dat rename to static/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ.dat rename to static/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/nitroxyl_CC3_6-31+G(d).dat b/static/data/abs/nitroxyl_CC3_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/nitroxyl_CC3_6-31+G(d).dat rename to static/data/abs/nitroxyl_CC3_6-31+G(d)_double.dat diff --git a/static/data/abs/nitroxyl_CC3_aug-cc-pVDZ.dat b/static/data/abs/nitroxyl_CC3_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/nitroxyl_CC3_aug-cc-pVDZ.dat rename to static/data/abs/nitroxyl_CC3_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/nitroxyl_CC3_aug-cc-pVQZ.dat b/static/data/abs/nitroxyl_CC3_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/nitroxyl_CC3_aug-cc-pVQZ.dat rename to static/data/abs/nitroxyl_CC3_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat rename to static/data/abs/nitroxyl_CC3_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/nitroxyl_CCSDTQP_6-31+G(d).dat b/static/data/abs/nitroxyl_CCSDTQP_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/nitroxyl_CCSDTQP_6-31+G(d).dat rename to static/data/abs/nitroxyl_CCSDTQP_6-31+G(d)_double.dat diff --git a/static/data/abs/nitroxyl_CCSDTQ_6-31+G(d).dat b/static/data/abs/nitroxyl_CCSDTQ_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/nitroxyl_CCSDTQ_6-31+G(d).dat rename to static/data/abs/nitroxyl_CCSDTQ_6-31+G(d)_double.dat diff --git a/static/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ.dat rename to static/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/nitroxyl_CCSDT_6-31+G(d).dat b/static/data/abs/nitroxyl_CCSDT_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/nitroxyl_CCSDT_6-31+G(d).dat rename to static/data/abs/nitroxyl_CCSDT_6-31+G(d)_double.dat diff --git a/static/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ.dat rename to static/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ.dat rename to static/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ.dat rename to static/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/nitroxyl_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/nitroxyl_PC-NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/nitroxyl_PC-NEVPT2_6-31+G(d).dat rename to static/data/abs/nitroxyl_PC-NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/nitroxyl_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/nitroxyl_SC-NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/nitroxyl_SC-NEVPT2_6-31+G(d).dat rename to static/data/abs/nitroxyl_SC-NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/nitroxyl_exFCI_6-31+G(d).dat b/static/data/abs/nitroxyl_exFCI_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/nitroxyl_exFCI_6-31+G(d).dat rename to static/data/abs/nitroxyl_exFCI_6-31+G(d)_double.dat diff --git a/static/data/abs/nitroxyl_exFCI_aug-cc-pVDZ.dat b/static/data/abs/nitroxyl_exFCI_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/nitroxyl_exFCI_aug-cc-pVDZ.dat rename to static/data/abs/nitroxyl_exFCI_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/nitroxyl_exFCI_aug-cc-pVQZ.dat b/static/data/abs/nitroxyl_exFCI_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/nitroxyl_exFCI_aug-cc-pVQZ.dat rename to static/data/abs/nitroxyl_exFCI_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/nitroxyl_exFCI_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_exFCI_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/nitroxyl_exFCI_aug-cc-pVTZ.dat rename to static/data/abs/nitroxyl_exFCI_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/pyrazine_CASPT2_6-31+G(d).dat b/static/data/abs/pyrazine_CASPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/pyrazine_CASPT2_6-31+G(d).dat rename to static/data/abs/pyrazine_CASPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/pyrazine_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/pyrazine_CASPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/pyrazine_CASPT2_aug-cc-pVDZ.dat rename to static/data/abs/pyrazine_CASPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/pyrazine_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/pyrazine_CASPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/pyrazine_CASPT2_aug-cc-pVQZ.dat rename to static/data/abs/pyrazine_CASPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/pyrazine_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CASPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/pyrazine_CASPT2_aug-cc-pVTZ.dat rename to static/data/abs/pyrazine_CASPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/pyrazine_CC3_6-31+G(d)_double.dat b/static/data/abs/pyrazine_CC3_6-31+G(d)_double.dat new file mode 100644 index 00000000..f566d503 --- /dev/null +++ b/static/data/abs/pyrazine_CC3_6-31+G(d)_double.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 9.27 7 _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.88 73 _ false diff --git a/static/data/abs/pyrazine_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/pyrazine_CC3_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..a2760769 --- /dev/null +++ b/static/data/abs/pyrazine_CC3_aug-cc-pVDZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 9.17 28 _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.77 72 _ false diff --git a/static/data/abs/pyrazine_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/pyrazine_CC3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..782161ce --- /dev/null +++ b/static/data/abs/pyrazine_CC3_aug-cc-pVTZ_double.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 9.17 12 _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.69 71 _ false diff --git a/static/data/abs/pyrazine_CCSDT_6-31+G(d)_double.dat b/static/data/abs/pyrazine_CCSDT_6-31+G(d)_double.dat new file mode 100644 index 00000000..a9f9e804 --- /dev/null +++ b/static/data/abs/pyrazine_CCSDT_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.86 _ _ false diff --git a/static/data/abs/pyrazine_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/pyrazine_CCSDT_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..d633563b --- /dev/null +++ b/static/data/abs/pyrazine_CCSDT_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 5.86 _ _ false diff --git a/static/data/abs/pyrazine_CCSDT_double.dat b/static/data/abs/pyrazine_CCSDT_double.dat new file mode 100644 index 00000000..a9b02224 --- /dev/null +++ b/static/data/abs/pyrazine_CCSDT_double.dat @@ -0,0 +1,11 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : CCSDT +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 4.66 _ _ false diff --git a/static/data/abs/pyrazine_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/pyrazine_PC-NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/pyrazine_PC-NEVPT2_6-31+G(d).dat rename to static/data/abs/pyrazine_PC-NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/pyrazine_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/pyrazine_SC-NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/pyrazine_SC-NEVPT2_6-31+G(d).dat rename to static/data/abs/pyrazine_SC-NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/tetrazine_CASPT2_6-31+G(d).dat b/static/data/abs/tetrazine_CASPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/tetrazine_CASPT2_6-31+G(d).dat rename to static/data/abs/tetrazine_CASPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/tetrazine_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/tetrazine_CASPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/tetrazine_CASPT2_aug-cc-pVDZ.dat rename to static/data/abs/tetrazine_CASPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/tetrazine_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/tetrazine_CASPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/tetrazine_CASPT2_aug-cc-pVQZ.dat rename to static/data/abs/tetrazine_CASPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/tetrazine_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CASPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/tetrazine_CASPT2_aug-cc-pVTZ.dat rename to static/data/abs/tetrazine_CASPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/tetrazine_CC3_6-31+G(d)_double.dat b/static/data/abs/tetrazine_CC3_6-31+G(d)_double.dat new file mode 100644 index 00000000..74fb60a5 --- /dev/null +++ b/static/data/abs/tetrazine_CC3_6-31+G(d)_double.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CC3,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.22 1 _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.64 0 _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.35 5 _ false diff --git a/static/data/abs/tetrazine_CC3_aug-cc-pVDZ_double.dat b/static/data/abs/tetrazine_CC3_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..e004f069 --- /dev/null +++ b/static/data/abs/tetrazine_CC3_aug-cc-pVDZ_double.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CC3,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.22 1 _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.62 2 _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.33 5 _ false diff --git a/static/data/abs/tetrazine_CC3_aug-cc-pVQZ.dat b/static/data/abs/tetrazine_CC3_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/tetrazine_CC3_aug-cc-pVQZ.dat rename to static/data/abs/tetrazine_CC3_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/tetrazine_CC3_aug-cc-pVTZ_double.dat b/static/data/abs/tetrazine_CC3_aug-cc-pVTZ_double.dat new file mode 100644 index 00000000..58dace0d --- /dev/null +++ b/static/data/abs/tetrazine_CC3_aug-cc-pVTZ_double.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.21 1 _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.62 1 _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.35 6 _ false diff --git a/static/data/abs/tetrazine_CC3_double.dat b/static/data/abs/tetrazine_CC3_double.dat new file mode 100644 index 00000000..c988e16c --- /dev/null +++ b/static/data/abs/tetrazine_CC3_double.dat @@ -0,0 +1,12 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CC3 +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.76 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.50 _ _ false diff --git a/static/data/abs/tetrazine_CCSDT_6-31+G(d)_double.dat b/static/data/abs/tetrazine_CCSDT_6-31+G(d)_double.dat new file mode 100644 index 00000000..c8046118 --- /dev/null +++ b/static/data/abs/tetrazine_CCSDT_6-31+G(d)_double.dat @@ -0,0 +1,11 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CCSDT,6-31+G(d) +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.86 _ _ false diff --git a/static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ_double.dat b/static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ_double.dat new file mode 100644 index 00000000..1c7a643a --- /dev/null +++ b/static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ_double.dat @@ -0,0 +1,11 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CCSDT,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 5.86 _ _ false diff --git a/static/data/abs/tetrazine_CCSDT_double.dat b/static/data/abs/tetrazine_CCSDT_double.dat new file mode 100644 index 00000000..c731323c --- /dev/null +++ b/static/data/abs/tetrazine_CCSDT_double.dat @@ -0,0 +1,11 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CCSDT +# geom : +# DOI : 10.1021/acs.jctc.8b01205 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.66 _ _ false diff --git a/static/data/abs/tetrazine_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/tetrazine_PC-NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/tetrazine_PC-NEVPT2_6-31+G(d).dat rename to static/data/abs/tetrazine_PC-NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ_double.dat diff --git a/static/data/abs/tetrazine_SC-NEVPT2_6-31+G(d).dat b/static/data/abs/tetrazine_SC-NEVPT2_6-31+G(d)_double.dat similarity index 100% rename from static/data/abs/tetrazine_SC-NEVPT2_6-31+G(d).dat rename to static/data/abs/tetrazine_SC-NEVPT2_6-31+G(d)_double.dat diff --git a/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat similarity index 100% rename from static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ.dat rename to static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ_double.dat diff --git a/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat similarity index 100% rename from static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ.dat rename to static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ_double.dat diff --git a/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat similarity index 100% rename from static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ.dat rename to static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ_double.dat