diff --git a/static/data/abs/acrolein_CASPT2_6-31+G(d).dat b/static/data/abs/acrolein_CASPT2_6-31+G(d).dat new file mode 100644 index 00000000..cbc77f0e --- /dev/null +++ b/static/data/abs/acrolein_CASPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : CASPT2,6-31+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) 7.93 _ _ false diff --git a/static/data/abs/acrolein_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/acrolein_CASPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..d988893a --- /dev/null +++ b/static/data/abs/acrolein_CASPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : CASPT2,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) 7.93 _ _ false diff --git a/static/data/abs/acrolein_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/acrolein_CASPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..50a0dd38 --- /dev/null +++ b/static/data/abs/acrolein_CASPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# 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) 7.84 _ _ false diff --git a/static/data/abs/acrolein_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CASPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ba0cff9a --- /dev/null +++ b/static/data/abs/acrolein_CASPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : CASPT2,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) 7.85 _ _ 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).dat new file mode 100644 index 00000000..6fef6bb0 --- /dev/null +++ b/static/data/abs/acrolein_MS-CASPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : MS-CASPT2,6-31+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) 8.36 _ _ false diff --git a/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ.dat b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..e06bba5b --- /dev/null +++ b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : MS-CASPT2,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) 8.30 _ _ false diff --git a/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ.dat b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..33d2307c --- /dev/null +++ b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : MS-CASPT2,aug-cc-pVQZ +# 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) 8.30 _ _ false diff --git a/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ.dat b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9375fdd2 --- /dev/null +++ b/static/data/abs/acrolein_MS-CASPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : MS-CASPT2,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) 8.28 _ _ false 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).dat new file mode 100644 index 00000000..9c3e0c51 --- /dev/null +++ b/static/data/abs/acrolein_PC-NEVPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : PC-NEVPT2,6-31+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) 7.91 _ _ false diff --git a/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..08f59664 --- /dev/null +++ b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : PC-NEVPT2,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) 7.93 _ _ false diff --git a/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..15e18795 --- /dev/null +++ b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVQZ +# 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) 7.84 _ _ false diff --git a/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..120013f3 --- /dev/null +++ b/static/data/abs/acrolein_PC-NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : PC-NEVPT2,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) 7.85 _ _ false 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).dat new file mode 100644 index 00000000..4475e344 --- /dev/null +++ b/static/data/abs/acrolein_SC-NEVPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : SC-NEVPT2,6-31+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) 8.08 _ _ false diff --git a/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..74d6e24a --- /dev/null +++ b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : SC-NEVPT2,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) 8.09 _ _ false diff --git a/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..99343874 --- /dev/null +++ b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVQZ +# 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) 8.00 _ _ false diff --git a/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f386008f --- /dev/null +++ b/static/data/abs/acrolein_SC-NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : SC-NEVPT2,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) 8.01 _ _ false 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).dat new file mode 100644 index 00000000..692ffb20 --- /dev/null +++ b/static/data/abs/acrolein_XMS-CASPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : XMS-CASPT2,6-31+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) 8.18 _ _ false diff --git a/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ.dat b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..e7c60769 --- /dev/null +++ b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : XMS-CASPT2,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) 8.12 _ _ false diff --git a/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ.dat b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..f21daaff --- /dev/null +++ b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : XMS-CASPT2,aug-cc-pVQZ +# 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) 8.07 _ _ false diff --git a/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ.dat b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7a4a688b --- /dev/null +++ b/static/data/abs/acrolein_XMS-CASPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : XMS-CASPT2,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) 8.07 _ _ false diff --git a/static/data/abs/acrolein_exFCI_.dat b/static/data/abs/acrolein_exFCI_.dat new file mode 100644 index 00000000..dd3d76d4 --- /dev/null +++ b/static/data/abs/acrolein_exFCI_.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/acrolein_exFCI_6-31+G(d).dat b/static/data/abs/acrolein_exFCI_6-31+G(d).dat new file mode 100644 index 00000000..fad71d75 --- /dev/null +++ b/static/data/abs/acrolein_exFCI_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : exFCI,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) 8.00 _ _ false + 1 1 A^\prime 3 1 A^\prime (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.40 _ _ false diff --git a/static/data/abs/benzene_CASPT2_.dat b/static/data/abs/benzene_CASPT2_.dat new file mode 100644 index 00000000..9bcc2f5c --- /dev/null +++ b/static/data/abs/benzene_CASPT2_.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_CASPT2_6-31+G(d).dat b/static/data/abs/benzene_CASPT2_6-31+G(d).dat new file mode 100644 index 00000000..3c29cff1 --- /dev/null +++ b/static/data/abs/benzene_CASPT2_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : CASPT2,6-31+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) 8.43 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.54 _ _ false diff --git a/static/data/abs/benzene_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/benzene_CASPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..d07f023d --- /dev/null +++ b/static/data/abs/benzene_CASPT2_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : CASPT2,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) 8.40 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.38 _ _ false diff --git a/static/data/abs/benzene_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/benzene_CASPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..dc9ebed0 --- /dev/null +++ b/static/data/abs/benzene_CASPT2_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# 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) 8.34 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.27 _ _ false diff --git a/static/data/abs/benzene_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/benzene_CASPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..edf57f17 --- /dev/null +++ b/static/data/abs/benzene_CASPT2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : CASPT2,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) 8.34 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.28 _ _ 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).dat new file mode 100644 index 00000000..0b9d026b --- /dev/null +++ b/static/data/abs/benzene_MS-CASPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : MS-CASPT2,6-31+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} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 11.08 _ _ false diff --git a/static/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ.dat b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..b73023d1 --- /dev/null +++ b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : MS-CASPT2,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} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 11.00 _ _ false diff --git a/static/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ.dat b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..07f47f1c --- /dev/null +++ b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : MS-CASPT2,aug-cc-pVQZ +# 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) 10.97 _ _ false diff --git a/static/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ.dat b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fafe369e --- /dev/null +++ b/static/data/abs/benzene_MS-CASPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : MS-CASPT2,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} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.96 _ _ false 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).dat new file mode 100644 index 00000000..a657a40f --- /dev/null +++ b/static/data/abs/benzene_PC-NEVPT2_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : PC-NEVPT2,6-31+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) 8.58 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.35 _ _ false diff --git a/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..1929d60e --- /dev/null +++ b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : PC-NEVPT2,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) 8.56 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.18 _ _ false diff --git a/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..586c9b6e --- /dev/null +++ b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVQZ +# 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) 8.52 _ _ false diff --git a/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..067c820c --- /dev/null +++ b/static/data/abs/benzene_PC-NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : PC-NEVPT2,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) 8.51 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.00 _ _ false 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).dat new file mode 100644 index 00000000..72207318 --- /dev/null +++ b/static/data/abs/benzene_SC-NEVPT2_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : SC-NEVPT2,6-31+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) 8.62 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.63 _ _ false diff --git a/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..2bfa01b7 --- /dev/null +++ b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : SC-NEVPT2,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) 8.61 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.48 _ _ false diff --git a/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..4c22f54c --- /dev/null +++ b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVQZ +# 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) 8.56 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.36 _ _ false diff --git a/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6d6a4b0e --- /dev/null +++ b/static/data/abs/benzene_SC-NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : SC-NEVPT2,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) 8.56 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.38 _ _ false 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).dat new file mode 100644 index 00000000..e531c921 --- /dev/null +++ b/static/data/abs/benzene_XMS-CASPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : XMS-CASPT2,6-31+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} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.77 _ _ false diff --git a/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ.dat b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..84661586 --- /dev/null +++ b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : XMS-CASPT2,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} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.64 _ _ false diff --git a/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ.dat b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..b83d1dff --- /dev/null +++ b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : XMS-CASPT2,aug-cc-pVQZ +# 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) 10.54 _ _ false diff --git a/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ.dat b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..74097e93 --- /dev/null +++ b/static/data/abs/benzene_XMS-CASPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : XMS-CASPT2,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} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.55 _ _ false diff --git a/static/data/abs/benzene_exFCI_.dat b/static/data/abs/benzene_exFCI_.dat new file mode 100644 index 00000000..5ab18560 --- /dev/null +++ b/static/data/abs/benzene_exFCI_.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/benzene_exFCI_6-31+G(d).dat b/static/data/abs/benzene_exFCI_6-31+G(d).dat new file mode 100644 index 00000000..95b6288e --- /dev/null +++ b/static/data/abs/benzene_exFCI_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Benzene +# Comment : +# code : +# method : exFCI,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) 8.40 _ _ false + 1 1 A_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.04 _ _ false diff --git a/static/data/abs/benzene_exFCI_aug-cc-pVDZ.dat b/static/data/abs/benzene_exFCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..600560b2 --- /dev/null +++ b/static/data/abs/benzene_exFCI_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# 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_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.22 _ _ false diff --git a/static/data/abs/benzene_exFCI_aug-cc-pVQZ.dat b/static/data/abs/benzene_exFCI_aug-cc-pVQZ.dat new file mode 100644 index 00000000..6b062cec --- /dev/null +++ b/static/data/abs/benzene_exFCI_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# Comment : +# code : +# method : exFCI,aug-cc-pVQZ +# 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) 7.11 _ _ false diff --git a/static/data/abs/benzene_exFCI_aug-cc-pVTZ.dat b/static/data/abs/benzene_exFCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7b0398b4 --- /dev/null +++ b/static/data/abs/benzene_exFCI_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Benzene +# 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_{1g} 2 1 A_{1g} (\pi,\pi \rightarrow \pi^\star,\pi^\star) 7.15 _ _ false diff --git a/static/data/abs/beryllium_CASPT2_6-31+G(d).dat b/static/data/abs/beryllium_CASPT2_6-31+G(d).dat new file mode 100644 index 00000000..4c51fa76 --- /dev/null +++ b/static/data/abs/beryllium_CASPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CASPT2,6-31+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 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.02 _ _ false diff --git a/static/data/abs/beryllium_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/beryllium_CASPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..ea3a2afa --- /dev/null +++ b/static/data/abs/beryllium_CASPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CASPT2,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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.21 _ _ false diff --git a/static/data/abs/beryllium_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/beryllium_CASPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..d9e0f47b --- /dev/null +++ b/static/data/abs/beryllium_CASPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# 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) 7.10 _ _ false diff --git a/static/data/abs/beryllium_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/beryllium_CASPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..51eb198a --- /dev/null +++ b/static/data/abs/beryllium_CASPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CASPT2,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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.12 _ _ false diff --git a/static/data/abs/beryllium_CC3_6-31+G(d).dat b/static/data/abs/beryllium_CC3_6-31+G(d).dat new file mode 100644 index 00000000..2203a2c0 --- /dev/null +++ b/static/data/abs/beryllium_CC3_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.04 2 _ false diff --git a/static/data/abs/beryllium_CC3_aug-cc-pVDZ.dat b/static/data/abs/beryllium_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..bcc84137 --- /dev/null +++ b/static/data/abs/beryllium_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.23 29 _ false diff --git a/static/data/abs/beryllium_CC3_aug-cc-pVQZ.dat b/static/data/abs/beryllium_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..fe26d381 --- /dev/null +++ b/static/data/abs/beryllium_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# 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) 7.12 34 _ false diff --git a/static/data/abs/beryllium_CC3_aug-cc-pVTZ.dat b/static/data/abs/beryllium_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6cfd5443 --- /dev/null +++ b/static/data/abs/beryllium_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.17 32 _ false diff --git a/static/data/abs/beryllium_CCSDTQ_6-31+G(d).dat b/static/data/abs/beryllium_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..0f0adb20 --- /dev/null +++ b/static/data/abs/beryllium_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.04 _ _ false diff --git a/static/data/abs/beryllium_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/beryllium_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..a5419c2a --- /dev/null +++ b/static/data/abs/beryllium_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.23 _ _ false diff --git a/static/data/abs/beryllium_CCSDTQ_aug-cc-pVQZ.dat b/static/data/abs/beryllium_CCSDTQ_aug-cc-pVQZ.dat new file mode 100644 index 00000000..0f23f047 --- /dev/null +++ b/static/data/abs/beryllium_CCSDTQ_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVQZ +# 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) 7.11 _ _ false diff --git a/static/data/abs/beryllium_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/beryllium_CCSDTQ_aug-cc-pVTZ.dat new file mode 100644 index 00000000..09158dad --- /dev/null +++ b/static/data/abs/beryllium_CCSDTQ_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CCSDTQ,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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.15 _ _ false diff --git a/static/data/abs/beryllium_CCSDT_6-31+G(d).dat b/static/data/abs/beryllium_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..333a8c53 --- /dev/null +++ b/static/data/abs/beryllium_CCSDT_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.04 _ _ false diff --git a/static/data/abs/beryllium_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/beryllium_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..01dcda5a --- /dev/null +++ b/static/data/abs/beryllium_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.22 _ _ false diff --git a/static/data/abs/beryllium_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/beryllium_CCSDT_aug-cc-pVQZ.dat new file mode 100644 index 00000000..1c382f73 --- /dev/null +++ b/static/data/abs/beryllium_CCSDT_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : CCSDT,aug-cc-pVQZ +# 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) 7.11 _ _ false diff --git a/static/data/abs/beryllium_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/beryllium_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..939288f2 --- /dev/null +++ b/static/data/abs/beryllium_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.15 _ _ false diff --git a/static/data/abs/beryllium_NEVPT2_6-31+G(d).dat b/static/data/abs/beryllium_NEVPT2_6-31+G(d).dat new file mode 100644 index 00000000..caa95507 --- /dev/null +++ b/static/data/abs/beryllium_NEVPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : NEVPT2,6-31+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 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.01 _ _ false diff --git a/static/data/abs/beryllium_NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/beryllium_NEVPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..e34e20ed --- /dev/null +++ b/static/data/abs/beryllium_NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : NEVPT2,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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.20 _ _ false diff --git a/static/data/abs/beryllium_NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/beryllium_NEVPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..ca7ad22e --- /dev/null +++ b/static/data/abs/beryllium_NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : NEVPT2,aug-cc-pVQZ +# 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) 7.10 _ _ false diff --git a/static/data/abs/beryllium_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/beryllium_NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c9e25ad6 --- /dev/null +++ b/static/data/abs/beryllium_NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : NEVPT2,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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.11 _ _ false diff --git a/static/data/abs/beryllium_exFCI_.dat b/static/data/abs/beryllium_exFCI_.dat new file mode 100644 index 00000000..cb20565b --- /dev/null +++ b/static/data/abs/beryllium_exFCI_.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/beryllium_exFCI_6-31+G(d).dat b/static/data/abs/beryllium_exFCI_6-31+G(d).dat new file mode 100644 index 00000000..9c43f877 --- /dev/null +++ b/static/data/abs/beryllium_exFCI_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : exFCI,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 S 1 1 D (2s,2s \rightarrow 2p,2p) 8.04 _ _ false + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 6.55 _ _ false diff --git a/static/data/abs/beryllium_exFCI_aug-cc-pVDZ.dat b/static/data/abs/beryllium_exFCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..7b23b4d1 --- /dev/null +++ b/static/data/abs/beryllium_exFCI_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Beryllium +# 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.22 _ _ false + 1 1 S 1 1 D (2s,2s \rightarrow 2p,2p) 6.51 _ _ false diff --git a/static/data/abs/beryllium_exFCI_aug-cc-pVQZ.dat b/static/data/abs/beryllium_exFCI_aug-cc-pVQZ.dat new file mode 100644 index 00000000..d07ef069 --- /dev/null +++ b/static/data/abs/beryllium_exFCI_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# Comment : +# code : +# method : exFCI,aug-cc-pVQZ +# 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) 7.11 _ _ false diff --git a/static/data/abs/beryllium_exFCI_aug-cc-pVTZ.dat b/static/data/abs/beryllium_exFCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a8adb74d --- /dev/null +++ b/static/data/abs/beryllium_exFCI_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Beryllium +# 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 S 1 1 D (2s,2s \rightarrow 2p,2p) 7.15 _ _ false diff --git a/static/data/abs/butadiene_CASPT2_6-31+G(d).dat b/static/data/abs/butadiene_CASPT2_6-31+G(d).dat new file mode 100644 index 00000000..26a2dbb7 --- /dev/null +++ b/static/data/abs/butadiene_CASPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CASPT2,6-31+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) 6.80 _ _ false diff --git a/static/data/abs/butadiene_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/butadiene_CASPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..f7c2820e --- /dev/null +++ b/static/data/abs/butadiene_CASPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CASPT2,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) 6.78 _ _ false diff --git a/static/data/abs/butadiene_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/butadiene_CASPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..c2fec193 --- /dev/null +++ b/static/data/abs/butadiene_CASPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# 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) 6.75 _ _ false diff --git a/static/data/abs/butadiene_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CASPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..12f70e1d --- /dev/null +++ b/static/data/abs/butadiene_CASPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CASPT2,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) 6.74 _ _ false diff --git a/static/data/abs/butadiene_CC3_aug-cc-pVQZ.dat b/static/data/abs/butadiene_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..a44763be --- /dev/null +++ b/static/data/abs/butadiene_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# 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_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/butadiene_PC-NEVPT2_6-31+G(d).dat new file mode 100644 index 00000000..3b051c9b --- /dev/null +++ b/static/data/abs/butadiene_PC-NEVPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : PC-NEVPT2,6-31+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) 6.75 _ _ false diff --git a/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..0f624619 --- /dev/null +++ b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : PC-NEVPT2,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) 6.74 _ _ false diff --git a/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..00dddd0c --- /dev/null +++ b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVQZ +# 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) 6.70 _ _ false diff --git a/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..83bf4e0e --- /dev/null +++ b/static/data/abs/butadiene_PC-NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : PC-NEVPT2,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) 6.70 _ _ false 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).dat new file mode 100644 index 00000000..4765af61 --- /dev/null +++ b/static/data/abs/butadiene_SC-NEVPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : SC-NEVPT2,6-31+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) 6.83 _ _ false diff --git a/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..282d1c8e --- /dev/null +++ b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : SC-NEVPT2,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) 6.82 _ _ false diff --git a/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..6680ee6e --- /dev/null +++ b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVQZ +# 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) 6.78 _ _ false diff --git a/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..19d56530 --- /dev/null +++ b/static/data/abs/butadiene_SC-NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : SC-NEVPT2,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) 6.78 _ _ false diff --git a/static/data/abs/butadiene_exFCI_.dat b/static/data/abs/butadiene_exFCI_.dat new file mode 100644 index 00000000..919dea3c --- /dev/null +++ b/static/data/abs/butadiene_exFCI_.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/butadiene_exFCI_6-31+G(d).dat b/static/data/abs/butadiene_exFCI_6-31+G(d).dat new file mode 100644 index 00000000..c2dc0af9 --- /dev/null +++ b/static/data/abs/butadiene_exFCI_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : exFCI,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) 6.55 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 2.29 _ _ false diff --git a/static/data/abs/butadiene_exFCI_aug-cc-pVDZ.dat b/static/data/abs/butadiene_exFCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..c1416059 --- /dev/null +++ b/static/data/abs/butadiene_exFCI_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Butadiene +# 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,\pi) 6.51 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi,\pi) 2.21 _ _ false diff --git a/static/data/abs/butadiene_exFCI_aug-cc-pVQZ.dat b/static/data/abs/butadiene_exFCI_aug-cc-pVQZ.dat new file mode 100644 index 00000000..1a3cafae --- /dev/null +++ b/static/data/abs/butadiene_exFCI_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : exFCI,aug-cc-pVQZ +# 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) 2.06 _ _ false diff --git a/static/data/abs/butadiene_exFCI_aug-cc-pVTZ.dat b/static/data/abs/butadiene_exFCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fb6dd044 --- /dev/null +++ b/static/data/abs/butadiene_exFCI_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Butadiene +# 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,\pi) 2.09 _ _ 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).dat new file mode 100644 index 00000000..4f4428c5 --- /dev/null +++ b/static/data/abs/carbon_dimer_CASPT2_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CASPT2,6-31+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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.40 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.62 _ _ false diff --git a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..d69aadac --- /dev/null +++ b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CASPT2,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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.36 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.65 _ _ false diff --git a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..14556b14 --- /dev/null +++ b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# 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) 2.21 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.50 _ _ false diff --git a/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ae16d5d1 --- /dev/null +++ b/static/data/abs/carbon_dimer_CASPT2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CASPT2,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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.24 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.53 _ _ false 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).dat new file mode 100644 index 00000000..fceb0dfc --- /dev/null +++ b/static/data/abs/carbon_dimer_CC3_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# 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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.10 0 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 3.23 0 _ false diff --git a/static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..7ad8a4c1 --- /dev/null +++ b/static/data/abs/carbon_dimer_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# 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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.11 0 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 3.28 0 _ false diff --git a/static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ.dat b/static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..13ff495a --- /dev/null +++ b/static/data/abs/carbon_dimer_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# 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) 3.03 0 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 3.24 0 _ false diff --git a/static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f7e7a211 --- /dev/null +++ b/static/data/abs/carbon_dimer_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# 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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 3.05 0 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 3.26 0 _ false 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).dat new file mode 100644 index 00000000..5e8b35ef --- /dev/null +++ b/static/data/abs/carbon_dimer_CCSDTQP_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CCSDTQP,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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.29 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.51 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ.dat new file mode 100644 index 00000000..889e3b51 --- /dev/null +++ b/static/data/abs/carbon_dimer_CCSDTQP_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CCSDTQP,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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.21 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.50 _ _ false 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).dat new file mode 100644 index 00000000..f68bd38d --- /dev/null +++ b/static/data/abs/carbon_dimer_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# 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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.32 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.52 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..01a7927a --- /dev/null +++ b/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# 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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.24 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.52 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e9b46c17 --- /dev/null +++ b/static/data/abs/carbon_dimer_CCSDTQ_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CCSDTQ,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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.13 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.45 _ _ false 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).dat new file mode 100644 index 00000000..71a352ae --- /dev/null +++ b/static/data/abs/carbon_dimer_CCSDT_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# 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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.69 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.86 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..f8ddd8e2 --- /dev/null +++ b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# 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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.63 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.87 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ.dat new file mode 100644 index 00000000..4d7e32e9 --- /dev/null +++ b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : CCSDT,aug-cc-pVQZ +# 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) 2.57 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.87 _ _ false diff --git a/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ae1f2714 --- /dev/null +++ b/static/data/abs/carbon_dimer_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# 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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.57 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.86 _ _ false 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).dat new file mode 100644 index 00000000..75f1dfb8 --- /dev/null +++ b/static/data/abs/carbon_dimer_PC-NEVPT2_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : PC-NEVPT2,6-31+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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.33 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.54 _ _ false 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.dat new file mode 100644 index 00000000..af93c64a --- /dev/null +++ b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : PC-NEVPT2,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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.26 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.54 _ _ false 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.dat new file mode 100644 index 00000000..b0251691 --- /dev/null +++ b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVQZ +# 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) 2.08 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.39 _ _ false 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.dat new file mode 100644 index 00000000..a17fa88c --- /dev/null +++ b/static/data/abs/carbon_dimer_PC-NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : PC-NEVPT2,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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.12 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.42 _ _ false 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).dat new file mode 100644 index 00000000..12182457 --- /dev/null +++ b/static/data/abs/carbon_dimer_SC-NEVPT2_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : SC-NEVPT2,6-31+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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.35 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.58 _ _ false 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.dat new file mode 100644 index 00000000..cf8b154e --- /dev/null +++ b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : SC-NEVPT2,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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.28 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.60 _ _ false 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.dat new file mode 100644 index 00000000..2ee48825 --- /dev/null +++ b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVQZ +# 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) 2.44 _ _ false 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.dat new file mode 100644 index 00000000..496e3f63 --- /dev/null +++ b/static/data/abs/carbon_dimer_SC-NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : SC-NEVPT2,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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.14 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.48 _ _ false diff --git a/static/data/abs/carbon_dimer_exFCI_.dat b/static/data/abs/carbon_dimer_exFCI_.dat new file mode 100644 index 00000000..75f03987 --- /dev/null +++ b/static/data/abs/carbon_dimer_exFCI_.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_dimer_exFCI_6-31+G(d).dat b/static/data/abs/carbon_dimer_exFCI_6-31+G(d).dat new file mode 100644 index 00000000..e2938309 --- /dev/null +++ b/static/data/abs/carbon_dimer_exFCI_6-31+G(d).dat @@ -0,0 +1,13 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : exFCI,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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.29 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.51 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.27 _ _ false diff --git a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ.dat b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..a9e54e3d --- /dev/null +++ b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVDZ.dat @@ -0,0 +1,13 @@ +# Molecule : Carbon dimer +# 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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.21 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.50 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.21 _ _ false diff --git a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ.dat b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ.dat new file mode 100644 index 00000000..d9aaedea --- /dev/null +++ b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVQZ.dat @@ -0,0 +1,13 @@ +# Molecule : Carbon dimer +# Comment : +# code : +# method : exFCI,aug-cc-pVQZ +# 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) 2.06 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.40 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.23 _ _ false diff --git a/static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ.dat b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..af89dcc5 --- /dev/null +++ b/static/data/abs/carbon_dimer_exFCI_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Carbon dimer +# 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 \Sigma}_g^+ 1 1 }\Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 2.09 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 2.42 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.22 _ _ 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).dat new file mode 100644 index 00000000..758f71fa --- /dev/null +++ b/static/data/abs/carbon_trimer_CASPT2_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : CASPT2,6-31+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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.13 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.86 _ _ false diff --git a/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..4e4d2b35 --- /dev/null +++ b/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : CASPT2,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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.06 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.81 _ _ false diff --git a/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..33e54fb5 --- /dev/null +++ b/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# 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) 5.08 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.82 _ _ false diff --git a/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..432e1e1b --- /dev/null +++ b/static/data/abs/carbon_trimer_CASPT2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : CASPT2,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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.08 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.82 _ _ false 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).dat new file mode 100644 index 00000000..a2a62c51 --- /dev/null +++ b/static/data/abs/carbon_trimer_CC3_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 6.65 0 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 7.20 1 _ false diff --git a/static/data/abs/carbon_trimer_CC3_aug-cc-pVDZ.dat b/static/data/abs/carbon_trimer_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..2c8c1b5a --- /dev/null +++ b/static/data/abs/carbon_trimer_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 6.65 0 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 7.20 1 _ false diff --git a/static/data/abs/carbon_trimer_CC3_aug-cc-pVQZ.dat b/static/data/abs/carbon_trimer_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..7fbf5ec1 --- /dev/null +++ b/static/data/abs/carbon_trimer_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# 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) 6.66 1 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 7.22 1 _ false diff --git a/static/data/abs/carbon_trimer_CC3_aug-cc-pVTZ.dat b/static/data/abs/carbon_trimer_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..15f35005 --- /dev/null +++ b/static/data/abs/carbon_trimer_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 6.68 1 _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 7.24 1 _ false 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).dat new file mode 100644 index 00000000..aa5602a6 --- /dev/null +++ b/static/data/abs/carbon_trimer_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.35 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.02 _ _ false diff --git a/static/data/abs/carbon_trimer_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/carbon_trimer_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..07543280 --- /dev/null +++ b/static/data/abs/carbon_trimer_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.31 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.00 _ _ false 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).dat new file mode 100644 index 00000000..24b25b2e --- /dev/null +++ b/static/data/abs/carbon_trimer_CCSDT_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.85 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.52 _ _ false diff --git a/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..4bcddb39 --- /dev/null +++ b/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.82 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.49 _ _ false diff --git a/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVQZ.dat new file mode 100644 index 00000000..f4f84214 --- /dev/null +++ b/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : CCSDT,aug-cc-pVQZ +# 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) 5.92 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.58 _ _ false diff --git a/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b0e988cd --- /dev/null +++ b/static/data/abs/carbon_trimer_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.90 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.57 _ _ false 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).dat new file mode 100644 index 00000000..15e050d1 --- /dev/null +++ b/static/data/abs/carbon_trimer_PC-NEVPT2_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : PC-NEVPT2,6-31+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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.26 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.97 _ _ false 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.dat new file mode 100644 index 00000000..f0a8b0a8 --- /dev/null +++ b/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : PC-NEVPT2,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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.24 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.97 _ _ false 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.dat new file mode 100644 index 00000000..1f4ffe8e --- /dev/null +++ b/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVQZ +# 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) 5.26 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.99 _ _ false 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.dat new file mode 100644 index 00000000..557b426b --- /dev/null +++ b/static/data/abs/carbon_trimer_PC-NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : PC-NEVPT2,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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.25 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.99 _ _ false 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).dat new file mode 100644 index 00000000..f613db54 --- /dev/null +++ b/static/data/abs/carbon_trimer_SC-NEVPT2_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : SC-NEVPT2,6-31+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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.21 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.98 _ _ false 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.dat new file mode 100644 index 00000000..afbe84ce --- /dev/null +++ b/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : SC-NEVPT2,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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.19 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.97 _ _ false 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.dat new file mode 100644 index 00000000..fd7165da --- /dev/null +++ b/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVQZ +# 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) 5.22 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 6.00 _ _ false 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.dat new file mode 100644 index 00000000..8bc4d2f3 --- /dev/null +++ b/static/data/abs/carbon_trimer_SC-NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : SC-NEVPT2,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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.21 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.99 _ _ false diff --git a/static/data/abs/carbon_trimer_exFCI_.dat b/static/data/abs/carbon_trimer_exFCI_.dat new file mode 100644 index 00000000..da39543d --- /dev/null +++ b/static/data/abs/carbon_trimer_exFCI_.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/carbon_trimer_exFCI_6-31+G(d).dat b/static/data/abs/carbon_trimer_exFCI_6-31+G(d).dat new file mode 100644 index 00000000..a8407995 --- /dev/null +++ b/static/data/abs/carbon_trimer_exFCI_6-31+G(d).dat @@ -0,0 +1,13 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : exFCI,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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.27 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.93 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 13.38 _ _ false diff --git a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVDZ.dat b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..9a60cc79 --- /dev/null +++ b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVDZ.dat @@ -0,0 +1,13 @@ +# Molecule : Carbon trimer +# 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.21 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.88 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 13.07 _ _ false diff --git a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVQZ.dat b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVQZ.dat new file mode 100644 index 00000000..4f4760c2 --- /dev/null +++ b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Carbon trimer +# Comment : +# code : +# method : exFCI,aug-cc-pVQZ +# 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) 5.23 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.86 _ _ false diff --git a/static/data/abs/carbon_trimer_exFCI_aug-cc-pVTZ.dat b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fe029c23 --- /dev/null +++ b/static/data/abs/carbon_trimer_exFCI_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Carbon trimer +# 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 \Sigma_g^+ 1 1 \Delta_g (\pi,\pi \rightarrow \sigma,\sigma) 5.22 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 5.91 _ _ false + 1 1 \Sigma_g^+ 2 1 \Sigma_g^+ (\pi,\pi \rightarrow \sigma,\sigma) 12.92 _ _ false diff --git a/static/data/abs/ethylene_CASPT2_6-31+G(d).dat b/static/data/abs/ethylene_CASPT2_6-31+G(d).dat new file mode 100644 index 00000000..e7884a91 --- /dev/null +++ b/static/data/abs/ethylene_CASPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CASPT2,6-31+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) 13.49 _ _ false diff --git a/static/data/abs/ethylene_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/ethylene_CASPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..4376e1fa --- /dev/null +++ b/static/data/abs/ethylene_CASPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CASPT2,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) 13.23 _ _ false diff --git a/static/data/abs/ethylene_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/ethylene_CASPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..2cc2bc64 --- /dev/null +++ b/static/data/abs/ethylene_CASPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# 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) 13.17 _ _ false diff --git a/static/data/abs/ethylene_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CASPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3d7fa7cd --- /dev/null +++ b/static/data/abs/ethylene_CASPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CASPT2,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) 13.17 _ _ false diff --git a/static/data/abs/ethylene_CC3_aug-cc-pVQZ.dat b/static/data/abs/ethylene_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..e1c5dd3b --- /dev/null +++ b/static/data/abs/ethylene_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# 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) 13.06 61 _ false diff --git a/static/data/abs/ethylene_CCSDTQP_6-31+G(d).dat b/static/data/abs/ethylene_CCSDTQP_6-31+G(d).dat new file mode 100644 index 00000000..33f2657d --- /dev/null +++ b/static/data/abs/ethylene_CCSDTQP_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CCSDTQP,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_MS-CASPT2_6-31+G(d).dat b/static/data/abs/ethylene_MS-CASPT2_6-31+G(d).dat new file mode 100644 index 00000000..47a2f530 --- /dev/null +++ b/static/data/abs/ethylene_MS-CASPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : MS-CASPT2,6-31+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) 13.51 _ _ false diff --git a/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ.dat b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..33583f5b --- /dev/null +++ b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : MS-CASPT2,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) 13.26 _ _ false diff --git a/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ.dat b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..b361a168 --- /dev/null +++ b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : MS-CASPT2,aug-cc-pVQZ +# 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) 13.21 _ _ false diff --git a/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ.dat b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0543b73c --- /dev/null +++ b/static/data/abs/ethylene_MS-CASPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : MS-CASPT2,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) 13.21 _ _ false 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).dat new file mode 100644 index 00000000..124e6a30 --- /dev/null +++ b/static/data/abs/ethylene_PC-NEVPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : PC-NEVPT2,6-31+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) 14.35 _ _ false diff --git a/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..adbc5380 --- /dev/null +++ b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : PC-NEVPT2,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) 13.42 _ _ false diff --git a/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..bd7b28e7 --- /dev/null +++ b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVQZ +# 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) 13.04 _ _ false diff --git a/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b6ff0283 --- /dev/null +++ b/static/data/abs/ethylene_PC-NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : PC-NEVPT2,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) 13.11 _ _ false 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).dat new file mode 100644 index 00000000..022e00d2 --- /dev/null +++ b/static/data/abs/ethylene_SC-NEVPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : SC-NEVPT2,6-31+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) 13.57 _ _ false diff --git a/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..71bef553 --- /dev/null +++ b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : SC-NEVPT2,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) 13.33 _ _ false diff --git a/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..8e8797d1 --- /dev/null +++ b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVQZ +# 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) 13.26 _ _ false diff --git a/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..698d64fe --- /dev/null +++ b/static/data/abs/ethylene_SC-NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : SC-NEVPT2,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) 13.26 _ _ false 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).dat new file mode 100644 index 00000000..ca57f1d6 --- /dev/null +++ b/static/data/abs/ethylene_XMS-CASPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : XMS-CASPT2,6-31+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_XMS-CASPT2_aug-cc-pVDZ.dat b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..8bb74082 --- /dev/null +++ b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : XMS-CASPT2,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) 13.25 _ _ false diff --git a/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ.dat b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..54cca988 --- /dev/null +++ b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : XMS-CASPT2,aug-cc-pVQZ +# 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_XMS-CASPT2_aug-cc-pVTZ.dat b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c740386c --- /dev/null +++ b/static/data/abs/ethylene_XMS-CASPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : XMS-CASPT2,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) 13.20 _ _ false diff --git a/static/data/abs/ethylene_exFCI_.dat b/static/data/abs/ethylene_exFCI_.dat new file mode 100644 index 00000000..86b008e7 --- /dev/null +++ b/static/data/abs/ethylene_exFCI_.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/ethylene_exFCI_6-31+G(d).dat b/static/data/abs/ethylene_exFCI_6-31+G(d).dat new file mode 100644 index 00000000..aa641696 --- /dev/null +++ b/static/data/abs/ethylene_exFCI_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : exFCI,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) 13.38 _ _ false + 1 1 A_g 2 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 10.86 _ _ false diff --git a/static/data/abs/formaldehyde_CASPT2_6-31+G(d).dat b/static/data/abs/formaldehyde_CASPT2_6-31+G(d).dat new file mode 100644 index 00000000..a1f7bdb0 --- /dev/null +++ b/static/data/abs/formaldehyde_CASPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CASPT2,6-31+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) 10.80 _ _ false diff --git a/static/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..77a70945 --- /dev/null +++ b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CASPT2,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) 10.38 _ _ false diff --git a/static/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..ad63c6f1 --- /dev/null +++ b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# 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) 10.26 _ _ false diff --git a/static/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..389d96b3 --- /dev/null +++ b/static/data/abs/formaldehyde_CASPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CASPT2,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) 10.27 _ _ false diff --git a/static/data/abs/formaldehyde_CC3_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..581d1eae --- /dev/null +++ b/static/data/abs/formaldehyde_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# 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) 11.19 34 _ false diff --git a/static/data/abs/formaldehyde_CCSDTQP_6-31+G(d).dat b/static/data/abs/formaldehyde_CCSDTQP_6-31+G(d).dat new file mode 100644 index 00000000..0ba3a3ac --- /dev/null +++ b/static/data/abs/formaldehyde_CCSDTQP_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CCSDTQP,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) 10.86 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ.dat new file mode 100644 index 00000000..bf1938ca --- /dev/null +++ b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : CCSDT,aug-cc-pVQZ +# 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) 10.80 _ _ 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).dat new file mode 100644 index 00000000..cfba118b --- /dev/null +++ b/static/data/abs/formaldehyde_MS-CASPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : MS-CASPT2,6-31+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) 10.86 _ _ false diff --git a/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..5cfa5fa1 --- /dev/null +++ b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : MS-CASPT2,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 diff --git a/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..0b36e99a --- /dev/null +++ b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : MS-CASPT2,aug-cc-pVQZ +# 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) 10.34 _ _ false diff --git a/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e9813c98 --- /dev/null +++ b/static/data/abs/formaldehyde_MS-CASPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : MS-CASPT2,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_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d).dat new file mode 100644 index 00000000..e7b78476 --- /dev/null +++ b/static/data/abs/formaldehyde_PC-NEVPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : PC-NEVPT2,6-31+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) 10.84 _ _ false diff --git a/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..88865799 --- /dev/null +++ b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : PC-NEVPT2,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) 10.37 _ _ false diff --git a/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..f75dac36 --- /dev/null +++ b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVQZ +# 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) 10.25 _ _ false diff --git a/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8884205b --- /dev/null +++ b/static/data/abs/formaldehyde_PC-NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : PC-NEVPT2,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) 10.26 _ _ false 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).dat new file mode 100644 index 00000000..57a9b660 --- /dev/null +++ b/static/data/abs/formaldehyde_SC-NEVPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : SC-NEVPT2,6-31+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_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..c02eea55 --- /dev/null +++ b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : SC-NEVPT2,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) 10.40 _ _ false diff --git a/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..dae27251 --- /dev/null +++ b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVQZ +# 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) 10.29 _ _ false diff --git a/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3bf03b6f --- /dev/null +++ b/static/data/abs/formaldehyde_SC-NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : SC-NEVPT2,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) 10.30 _ _ false 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).dat new file mode 100644 index 00000000..cc400f12 --- /dev/null +++ b/static/data/abs/formaldehyde_XMS-CASPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : XMS-CASPT2,6-31+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_XMS-CASPT2_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..7e50918c --- /dev/null +++ b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : XMS-CASPT2,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) 10.47 _ _ false diff --git a/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..d20f632e --- /dev/null +++ b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : XMS-CASPT2,aug-cc-pVQZ +# 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) 10.34 _ _ false diff --git a/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8e9f747e --- /dev/null +++ b/static/data/abs/formaldehyde_XMS-CASPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : XMS-CASPT2,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) 10.36 _ _ false diff --git a/static/data/abs/formaldehyde_exFCI_.dat b/static/data/abs/formaldehyde_exFCI_.dat new file mode 100644 index 00000000..d3dc54c2 --- /dev/null +++ b/static/data/abs/formaldehyde_exFCI_.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/formaldehyde_exFCI_6-31+G(d).dat b/static/data/abs/formaldehyde_exFCI_6-31+G(d).dat new file mode 100644 index 00000000..4eede0d7 --- /dev/null +++ b/static/data/abs/formaldehyde_exFCI_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : exFCI,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) 10.86 _ _ false + 1 1 A_1 3 1 A_1 (n,n \rightarrow \pi^\star,\pi^\star) 5.60 _ _ false diff --git a/static/data/abs/glyoxal_CASPT2_6-31+G(d).dat b/static/data/abs/glyoxal_CASPT2_6-31+G(d).dat new file mode 100644 index 00000000..c6294e7f --- /dev/null +++ b/static/data/abs/glyoxal_CASPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CASPT2,6-31+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) 5.58 _ _ false diff --git a/static/data/abs/glyoxal_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/glyoxal_CASPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..6ee8d367 --- /dev/null +++ b/static/data/abs/glyoxal_CASPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CASPT2,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) 5.47 _ _ false diff --git a/static/data/abs/glyoxal_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/glyoxal_CASPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..25507eff --- /dev/null +++ b/static/data/abs/glyoxal_CASPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# 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) 5.43 _ _ false diff --git a/static/data/abs/glyoxal_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CASPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7ec4c3cb --- /dev/null +++ b/static/data/abs/glyoxal_CASPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CASPT2,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) 5.42 _ _ false diff --git a/static/data/abs/glyoxal_CC3_.dat b/static/data/abs/glyoxal_CC3_.dat new file mode 100644 index 00000000..b42db216 --- /dev/null +++ b/static/data/abs/glyoxal_CC3_.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_CC3_aug-cc-pVQZ.dat b/static/data/abs/glyoxal_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..938b2ab2 --- /dev/null +++ b/static/data/abs/glyoxal_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# 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_PC-NEVPT2_6-31+G(d).dat b/static/data/abs/glyoxal_PC-NEVPT2_6-31+G(d).dat new file mode 100644 index 00000000..84a92928 --- /dev/null +++ b/static/data/abs/glyoxal_PC-NEVPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : PC-NEVPT2,6-31+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) 5.66 _ _ false diff --git a/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..c2f8bd5a --- /dev/null +++ b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : PC-NEVPT2,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) 5.56 _ _ false diff --git a/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..f6b58774 --- /dev/null +++ b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVQZ +# 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) 5.52 _ _ false diff --git a/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d30f055d --- /dev/null +++ b/static/data/abs/glyoxal_PC-NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : PC-NEVPT2,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) 5.52 _ _ false 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).dat new file mode 100644 index 00000000..f86b5aab --- /dev/null +++ b/static/data/abs/glyoxal_SC-NEVPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : SC-NEVPT2,6-31+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) 5.68 _ _ false diff --git a/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..d83d5f59 --- /dev/null +++ b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : SC-NEVPT2,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) 5.58 _ _ false diff --git a/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..4f9e2b60 --- /dev/null +++ b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVQZ +# 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) 5.55 _ _ false diff --git a/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e3593467 --- /dev/null +++ b/static/data/abs/glyoxal_SC-NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : SC-NEVPT2,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) 5.55 _ _ false diff --git a/static/data/abs/glyoxal_exFCI_.dat b/static/data/abs/glyoxal_exFCI_.dat new file mode 100644 index 00000000..e4a7b6ff --- /dev/null +++ b/static/data/abs/glyoxal_exFCI_.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/glyoxal_exFCI_6-31+G(d).dat b/static/data/abs/glyoxal_exFCI_6-31+G(d).dat new file mode 100644 index 00000000..b5f18f86 --- /dev/null +++ b/static/data/abs/glyoxal_exFCI_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : exFCI,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) 5.60 _ _ false diff --git a/static/data/abs/glyoxal_exFCI_aug-cc-pVDZ.dat b/static/data/abs/glyoxal_exFCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..ce7ad819 --- /dev/null +++ b/static/data/abs/glyoxal_exFCI_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Glyoxal +# 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 (n,n \rightarrow \pi^\star,\pi^\star) 5.48 _ _ false diff --git a/static/data/abs/hexatriene_CASPT2_6-31+G(d).dat b/static/data/abs/hexatriene_CASPT2_6-31+G(d).dat new file mode 100644 index 00000000..4b7cf2ef --- /dev/null +++ b/static/data/abs/hexatriene_CASPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CASPT2,6-31+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) 5.62 _ _ false diff --git a/static/data/abs/hexatriene_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/hexatriene_CASPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..f84c5134 --- /dev/null +++ b/static/data/abs/hexatriene_CASPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CASPT2,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) 5.61 _ _ false diff --git a/static/data/abs/hexatriene_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/hexatriene_CASPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..9d5d1395 --- /dev/null +++ b/static/data/abs/hexatriene_CASPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# 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_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CASPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..37afe7f7 --- /dev/null +++ b/static/data/abs/hexatriene_CASPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CASPT2,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) 5.58 _ _ false diff --git a/static/data/abs/hexatriene_CC3_.dat b/static/data/abs/hexatriene_CC3_.dat new file mode 100644 index 00000000..b183d6fc --- /dev/null +++ b/static/data/abs/hexatriene_CC3_.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_CC3_6-31+G(d).dat b/static/data/abs/hexatriene_CC3_6-31+G(d).dat new file mode 100644 index 00000000..cc64f746 --- /dev/null +++ b/static/data/abs/hexatriene_CC3_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# 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) 5.78 65 _ false diff --git a/static/data/abs/hexatriene_CC3_aug-cc-pVDZ.dat b/static/data/abs/hexatriene_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..5f3879b6 --- /dev/null +++ b/static/data/abs/hexatriene_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# 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) 5.77 67 _ false diff --git a/static/data/abs/hexatriene_CCSDT_6-31+G(d).dat b/static/data/abs/hexatriene_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..5d9fc56c --- /dev/null +++ b/static/data/abs/hexatriene_CCSDT_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# 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) 5.64 _ _ false 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).dat new file mode 100644 index 00000000..41a91f8a --- /dev/null +++ b/static/data/abs/hexatriene_PC-NEVPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : PC-NEVPT2,6-31+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) 5.67 _ _ false diff --git a/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..c5cfac4c --- /dev/null +++ b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : PC-NEVPT2,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) 5.66 _ _ false diff --git a/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..cdcbe050 --- /dev/null +++ b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVQZ +# 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) 5.64 _ _ false diff --git a/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7e9a24b0 --- /dev/null +++ b/static/data/abs/hexatriene_PC-NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : PC-NEVPT2,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) 5.64 _ _ false 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).dat new file mode 100644 index 00000000..5e2f0254 --- /dev/null +++ b/static/data/abs/hexatriene_SC-NEVPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : SC-NEVPT2,6-31+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) 5.70 _ _ false diff --git a/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..87341f82 --- /dev/null +++ b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : SC-NEVPT2,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) 5.69 _ _ false diff --git a/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..09a2ae57 --- /dev/null +++ b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVQZ +# 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) 5.67 _ _ false diff --git a/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3981198d --- /dev/null +++ b/static/data/abs/hexatriene_SC-NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : SC-NEVPT2,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) 5.67 _ _ false diff --git a/static/data/abs/hexatriene_exFCI_.dat b/static/data/abs/hexatriene_exFCI_.dat new file mode 100644 index 00000000..744533ea --- /dev/null +++ b/static/data/abs/hexatriene_exFCI_.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/hexatriene_exFCI_6-31+G(d).dat b/static/data/abs/hexatriene_exFCI_6-31+G(d).dat new file mode 100644 index 00000000..464a9d39 --- /dev/null +++ b/static/data/abs/hexatriene_exFCI_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : exFCI,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) 4.86 _ _ false diff --git a/static/data/abs/hexatriene_exFCI_aug-cc-pVDZ.dat b/static/data/abs/hexatriene_exFCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..dc7c2627 --- /dev/null +++ b/static/data/abs/hexatriene_exFCI_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# 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) 4.84 _ _ false diff --git a/static/data/abs/hexatriene_exFCI_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_exFCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ef88135e --- /dev/null +++ b/static/data/abs/hexatriene_exFCI_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Hexatriene +# 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) 4.76 _ _ false diff --git a/static/data/abs/nitrosomethane_CASPT2_6-31+G(d).dat b/static/data/abs/nitrosomethane_CASPT2_6-31+G(d).dat new file mode 100644 index 00000000..a58c93d1 --- /dev/null +++ b/static/data/abs/nitrosomethane_CASPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CASPT2,6-31+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) 4.93 _ _ false diff --git a/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..26520cfc --- /dev/null +++ b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CASPT2,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) 4.88 _ _ false diff --git a/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..76514a7b --- /dev/null +++ b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# 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) 4.78 _ _ false diff --git a/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..10117fb6 --- /dev/null +++ b/static/data/abs/nitrosomethane_CASPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CASPT2,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) 4.79 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..8f2106ff --- /dev/null +++ b/static/data/abs/nitrosomethane_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# 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) 5.74 2 _ 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).dat new file mode 100644 index 00000000..e236c76e --- /dev/null +++ b/static/data/abs/nitrosomethane_PC-NEVPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : PC-NEVPT2,6-31+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) 4.92 _ _ false diff --git a/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..7cab34a2 --- /dev/null +++ b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : PC-NEVPT2,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) 4.88 _ _ false diff --git a/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..e616a35e --- /dev/null +++ b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVQZ +# 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) 4.78 _ _ false diff --git a/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b28adca7 --- /dev/null +++ b/static/data/abs/nitrosomethane_PC-NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : PC-NEVPT2,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) 4.79 _ _ false 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).dat new file mode 100644 index 00000000..a05d23f8 --- /dev/null +++ b/static/data/abs/nitrosomethane_SC-NEVPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : SC-NEVPT2,6-31+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) 4.94 _ _ false diff --git a/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..40cc6c5b --- /dev/null +++ b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : SC-NEVPT2,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) 4.90 _ _ false diff --git a/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..2abb8924 --- /dev/null +++ b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVQZ +# 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) 4.80 _ _ false diff --git a/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0e479a57 --- /dev/null +++ b/static/data/abs/nitrosomethane_SC-NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : SC-NEVPT2,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) 4.81 _ _ false diff --git a/static/data/abs/nitrosomethane_exFCI_.dat b/static/data/abs/nitrosomethane_exFCI_.dat new file mode 100644 index 00000000..ec0bc248 --- /dev/null +++ b/static/data/abs/nitrosomethane_exFCI_.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/nitrosomethane_exFCI_6-31+G(d).dat b/static/data/abs/nitrosomethane_exFCI_6-31+G(d).dat new file mode 100644 index 00000000..b58961d5 --- /dev/null +++ b/static/data/abs/nitrosomethane_exFCI_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : exFCI,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) 4.86 _ _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.51 _ _ false diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVQZ.dat new file mode 100644 index 00000000..42adb720 --- /dev/null +++ b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitrosomethane +# Comment : +# code : +# method : exFCI,aug-cc-pVQZ +# 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) 4.32 _ _ false diff --git a/static/data/abs/nitroxyl_CASPT2_6-31+G(d).dat b/static/data/abs/nitroxyl_CASPT2_6-31+G(d).dat new file mode 100644 index 00000000..f408087a --- /dev/null +++ b/static/data/abs/nitroxyl_CASPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CASPT2,6-31+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) 4.55 _ _ false diff --git a/static/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..78213b70 --- /dev/null +++ b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CASPT2,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) 4.46 _ _ false diff --git a/static/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..3a9cac55 --- /dev/null +++ b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# 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) 4.34 _ _ false diff --git a/static/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..19b5eec7 --- /dev/null +++ b/static/data/abs/nitroxyl_CASPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CASPT2,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) 4.36 _ _ false diff --git a/static/data/abs/nitroxyl_CC3_6-31+G(d).dat b/static/data/abs/nitroxyl_CC3_6-31+G(d).dat new file mode 100644 index 00000000..2b206660 --- /dev/null +++ b/static/data/abs/nitroxyl_CC3_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Nitroxyl +# 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) 5.28 0 _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 9.27 7 _ false diff --git a/static/data/abs/nitroxyl_CC3_aug-cc-pVDZ.dat b/static/data/abs/nitroxyl_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..53cc1996 --- /dev/null +++ b/static/data/abs/nitroxyl_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Nitroxyl +# 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) 5.25 0 _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 9.17 28 _ false diff --git a/static/data/abs/nitroxyl_CC3_aug-cc-pVQZ.dat b/static/data/abs/nitroxyl_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..27bf0fc7 --- /dev/null +++ b/static/data/abs/nitroxyl_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# 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) 5.23 0 _ false diff --git a/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2604d0c9 --- /dev/null +++ b/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Nitroxyl +# 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) 5.26 0 _ false + 1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 9.17 12 _ false diff --git a/static/data/abs/nitroxyl_CCSDTQP_6-31+G(d).dat b/static/data/abs/nitroxyl_CCSDTQP_6-31+G(d).dat new file mode 100644 index 00000000..819c36c5 --- /dev/null +++ b/static/data/abs/nitroxyl_CCSDTQP_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CCSDTQP,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) 4.51 _ _ false diff --git a/static/data/abs/nitroxyl_CCSDTQ_6-31+G(d).dat b/static/data/abs/nitroxyl_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..7febf0e7 --- /dev/null +++ b/static/data/abs/nitroxyl_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.54 _ _ false diff --git a/static/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..69b9de64 --- /dev/null +++ b/static/data/abs/nitroxyl_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# 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^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.42 _ _ false diff --git a/static/data/abs/nitroxyl_CCSDT_6-31+G(d).dat b/static/data/abs/nitroxyl_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..aa1a5801 --- /dev/null +++ b/static/data/abs/nitroxyl_CCSDT_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# 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) 4.81 _ _ false diff --git a/static/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..63b3df93 --- /dev/null +++ b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# 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) 4.76 _ _ false diff --git a/static/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ.dat new file mode 100644 index 00000000..2b6ccb4c --- /dev/null +++ b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CCSDT,aug-cc-pVQZ +# 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) 4.80 _ _ false diff --git a/static/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6be56237 --- /dev/null +++ b/static/data/abs/nitroxyl_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# 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) 4.79 _ _ false 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).dat new file mode 100644 index 00000000..dc474e5d --- /dev/null +++ b/static/data/abs/nitroxyl_PC-NEVPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : PC-NEVPT2,6-31+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) 4.56 _ _ false diff --git a/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..a7f8ebf2 --- /dev/null +++ b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : PC-NEVPT2,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) 4.46 _ _ false diff --git a/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..28770b9b --- /dev/null +++ b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVQZ +# 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) 4.35 _ _ false diff --git a/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bc3086c2 --- /dev/null +++ b/static/data/abs/nitroxyl_PC-NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : PC-NEVPT2,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) 4.37 _ _ false 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).dat new file mode 100644 index 00000000..66208082 --- /dev/null +++ b/static/data/abs/nitroxyl_SC-NEVPT2_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : SC-NEVPT2,6-31+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) 4.58 _ _ false diff --git a/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..1ce53792 --- /dev/null +++ b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : SC-NEVPT2,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) 4.48 _ _ false diff --git a/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..d358286c --- /dev/null +++ b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVQZ +# 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) 4.38 _ _ false diff --git a/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ed826074 --- /dev/null +++ b/static/data/abs/nitroxyl_SC-NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : SC-NEVPT2,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) 4.40 _ _ false diff --git a/static/data/abs/nitroxyl_exFCI_6-31+G(d).dat b/static/data/abs/nitroxyl_exFCI_6-31+G(d).dat new file mode 100644 index 00000000..4071a10e --- /dev/null +++ b/static/data/abs/nitroxyl_exFCI_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : exFCI,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) 4.51 _ _ false diff --git a/static/data/abs/nitroxyl_exFCI_aug-cc-pVDZ.dat b/static/data/abs/nitroxyl_exFCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..f44e3e18 --- /dev/null +++ b/static/data/abs/nitroxyl_exFCI_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# 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) 4.40 _ _ false diff --git a/static/data/abs/nitroxyl_exFCI_aug-cc-pVQZ.dat b/static/data/abs/nitroxyl_exFCI_aug-cc-pVQZ.dat new file mode 100644 index 00000000..b7106c07 --- /dev/null +++ b/static/data/abs/nitroxyl_exFCI_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : exFCI,aug-cc-pVQZ +# 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) 4.32 _ _ false diff --git a/static/data/abs/nitroxyl_exFCI_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_exFCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..080e9f76 --- /dev/null +++ b/static/data/abs/nitroxyl_exFCI_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Nitroxyl +# 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) 4.33 _ _ false diff --git a/static/data/abs/pyrazine_CASPT2_6-31+G(d).dat b/static/data/abs/pyrazine_CASPT2_6-31+G(d).dat new file mode 100644 index 00000000..269b1983 --- /dev/null +++ b/static/data/abs/pyrazine_CASPT2_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : CASPT2,6-31+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) 8.06 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.91 _ _ false diff --git a/static/data/abs/pyrazine_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/pyrazine_CASPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..2e151de1 --- /dev/null +++ b/static/data/abs/pyrazine_CASPT2_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : CASPT2,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) 7.91 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.85 _ _ false diff --git a/static/data/abs/pyrazine_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/pyrazine_CASPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..23908987 --- /dev/null +++ b/static/data/abs/pyrazine_CASPT2_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# 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) 7.80 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.77 _ _ false diff --git a/static/data/abs/pyrazine_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CASPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ec54ff03 --- /dev/null +++ b/static/data/abs/pyrazine_CASPT2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : CASPT2,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) 7.81 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 8.77 _ _ false diff --git a/static/data/abs/pyrazine_CCSDT_.dat b/static/data/abs/pyrazine_CCSDT_.dat new file mode 100644 index 00000000..a239c8b0 --- /dev/null +++ b/static/data/abs/pyrazine_CCSDT_.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).dat new file mode 100644 index 00000000..80eec145 --- /dev/null +++ b/static/data/abs/pyrazine_PC-NEVPT2_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : PC-NEVPT2,6-31+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) 8.25 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.12 _ _ false diff --git a/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..3edae3c7 --- /dev/null +++ b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : PC-NEVPT2,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) 8.12 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.07 _ _ false diff --git a/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..0640df7d --- /dev/null +++ b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVQZ +# 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) 8.04 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.00 _ _ false diff --git a/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6a3e38de --- /dev/null +++ b/static/data/abs/pyrazine_PC-NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : PC-NEVPT2,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) 8.04 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.00 _ _ false 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).dat new file mode 100644 index 00000000..4e48ffda --- /dev/null +++ b/static/data/abs/pyrazine_SC-NEVPT2_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : SC-NEVPT2,6-31+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) 8.27 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.16 _ _ false diff --git a/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..7fd9fcb8 --- /dev/null +++ b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : SC-NEVPT2,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) 8.15 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.12 _ _ false diff --git a/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..4cd1dd20 --- /dev/null +++ b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVQZ +# 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) 8.07 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.05 _ _ false diff --git a/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..00d0d4c1 --- /dev/null +++ b/static/data/abs/pyrazine_SC-NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : SC-NEVPT2,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) 8.07 _ _ false + 1 1 A_g 3 1 A_g (\pi,\pi \rightarrow \pi^\star,\pi^\star) 9.05 _ _ false diff --git a/static/data/abs/tetrazine_CASPT2_6-31+G(d).dat b/static/data/abs/tetrazine_CASPT2_6-31+G(d).dat new file mode 100644 index 00000000..750ff8ba --- /dev/null +++ b/static/data/abs/tetrazine_CASPT2_6-31+G(d).dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CASPT2,6-31+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) 4.86 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.00 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.54 _ _ false diff --git a/static/data/abs/tetrazine_CASPT2_aug-cc-pVDZ.dat b/static/data/abs/tetrazine_CASPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..5588edda --- /dev/null +++ b/static/data/abs/tetrazine_CASPT2_aug-cc-pVDZ.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CASPT2,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) 4.79 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.95 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.47 _ _ false diff --git a/static/data/abs/tetrazine_CASPT2_aug-cc-pVQZ.dat b/static/data/abs/tetrazine_CASPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..b3fb6318 --- /dev/null +++ b/static/data/abs/tetrazine_CASPT2_aug-cc-pVQZ.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CASPT2,aug-cc-pVQZ +# 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) 4.68 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.85 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.39 _ _ false diff --git a/static/data/abs/tetrazine_CASPT2_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CASPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0316a701 --- /dev/null +++ b/static/data/abs/tetrazine_CASPT2_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CASPT2,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) 4.69 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.85 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.39 _ _ false diff --git a/static/data/abs/tetrazine_CC3_.dat b/static/data/abs/tetrazine_CC3_.dat new file mode 100644 index 00000000..5d375b09 --- /dev/null +++ b/static/data/abs/tetrazine_CC3_.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_CC3_aug-cc-pVQZ.dat b/static/data/abs/tetrazine_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..b81915b5 --- /dev/null +++ b/static/data/abs/tetrazine_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# 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) 6.19 1 _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.60 1 _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 7.34 6 _ false diff --git a/static/data/abs/tetrazine_CCSDT_.dat b/static/data/abs/tetrazine_CCSDT_.dat new file mode 100644 index 00000000..54c752e3 --- /dev/null +++ b/static/data/abs/tetrazine_CCSDT_.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).dat new file mode 100644 index 00000000..4aec376e --- /dev/null +++ b/static/data/abs/tetrazine_PC-NEVPT2_6-31+G(d).dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : PC-NEVPT2,6-31+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) 4.75 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.25 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.63 _ _ false diff --git a/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..50ed3d23 --- /dev/null +++ b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : PC-NEVPT2,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) 4.70 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.22 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.58 _ _ false diff --git a/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..3d73814c --- /dev/null +++ b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : PC-NEVPT2,aug-cc-pVQZ +# 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) 4.60 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.14 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.51 _ _ false diff --git a/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..85e8f934 --- /dev/null +++ b/static/data/abs/tetrazine_PC-NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : PC-NEVPT2,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) 4.61 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.15 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.51 _ _ false 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).dat new file mode 100644 index 00000000..96013dc7 --- /dev/null +++ b/static/data/abs/tetrazine_SC-NEVPT2_6-31+G(d).dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : SC-NEVPT2,6-31+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) 4.82 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.30 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.69 _ _ false diff --git a/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ.dat b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ.dat new file mode 100644 index 00000000..106ae52f --- /dev/null +++ b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVDZ.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : SC-NEVPT2,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) 4.78 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.27 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.64 _ _ false diff --git a/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ.dat b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ.dat new file mode 100644 index 00000000..6fc3c485 --- /dev/null +++ b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVQZ.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : SC-NEVPT2,aug-cc-pVQZ +# 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) 4.68 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.20 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.57 _ _ false diff --git a/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e92b887e --- /dev/null +++ b/static/data/abs/tetrazine_SC-NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : SC-NEVPT2,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) 4.69 _ _ false + 1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.20 _ _ false + 1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.57 _ _ false