diff --git a/static/data/abs/water_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/water_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..aa6aa8e1 --- /dev/null +++ b/static/data/abs/water_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final 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 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.18 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 8.84 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.52 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 6.86 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 8.72 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.15 _ _ false diff --git a/static/data/abs/water_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/water_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..37347488 --- /dev/null +++ b/static/data/abs/water_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final 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 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.84 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.63 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 10.22 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.41 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.43 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.70 _ _ false diff --git a/static/data/abs/water_CC2_aug-cc-pVTZ.dat b/static/data/abs/water_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8a6489b9 --- /dev/null +++ b/static/data/abs/water_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final 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 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.23 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 8.89 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.58 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 6.91 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 8.77 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.20 _ _ false diff --git a/static/data/abs/water_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/water_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fdb283a2 --- /dev/null +++ b/static/data/abs/water_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Water +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final 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 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.60 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.38 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.96 _ _ false diff --git a/static/data/abs/water_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/water_CCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9e573d8b --- /dev/null +++ b/static/data/abs/water_CCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Water +# Comment : +# code : +# method : CCSDT-3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final 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 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.61 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.38 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.97 _ _ false diff --git a/static/data/abs/water_CCSD_aug-cc-pVTZ.dat b/static/data/abs/water_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2d55e771 --- /dev/null +++ b/static/data/abs/water_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final 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 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.60 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.36 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.96 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.20 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.20 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.49 _ _ false diff --git a/static/data/abs/water_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/water_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6820db8d --- /dev/null +++ b/static/data/abs/water_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final 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 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.17 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 8.92 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.52 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 6.92 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 8.91 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.30 _ _ false diff --git a/static/data/abs/water_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/abs/water_CIS(D∞)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..831c0994 --- /dev/null +++ b/static/data/abs/water_CIS(D∞)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : +# method : CIS(D∞),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final 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 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.18 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 8.84 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.52 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 6.86 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 8.72 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.15 _ _ false diff --git a/static/data/abs/water_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/water_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c365071e --- /dev/null +++ b/static/data/abs/water_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final 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 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.56 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.37 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.92 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.24 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.21 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.51 _ _ false diff --git a/static/data/abs/water_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/water_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f15feea0 --- /dev/null +++ b/static/data/abs/water_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final 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 1 1 B_1 (\mathrm{R}; n \rightarrow 3s) 7.62 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.41 _ _ false + 1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.99 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.25 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.24 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.54 _ _ false