diff --git a/static/data/abs/water_CC3_aug-cc-pV5Z(Full).dat b/static/data/abs/water_CC3_aug-cc-pV5Z(Full).dat new file mode 100644 index 00000000..d5b3ca5a --- /dev/null +++ b/static/data/abs/water_CC3_aug-cc-pV5Z(Full).dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : +# method : CC3,aug-cc-pV5Z(Full) +# geom : +# DOI : + +# Initial state Final 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 (n \rightarrow 3s) 7.67 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.44 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 10.00 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.31 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.28 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.57 _ _ false diff --git a/static/data/abs/water_CC3_aug-cc-pVDZ(FC).dat b/static/data/abs/water_CC3_aug-cc-pVDZ(FC).dat new file mode 100644 index 00000000..ca98aa58 --- /dev/null +++ b/static/data/abs/water_CC3_aug-cc-pVDZ(FC).dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : +# method : CC3,aug-cc-pVDZ(FC) +# geom : +# DOI : + +# Initial state Final 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 (n \rightarrow 3s) 7.51 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.29 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 9.92 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.13 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.12 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.47 _ _ false diff --git a/static/data/abs/water_CC3_aug-cc-pVQZ(FC).dat b/static/data/abs/water_CC3_aug-cc-pVQZ(FC).dat new file mode 100644 index 00000000..8be6c832 --- /dev/null +++ b/static/data/abs/water_CC3_aug-cc-pVQZ(FC).dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : +# method : CC3,aug-cc-pVQZ(FC) +# geom : +# DOI : + +# Initial state Final 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 (n \rightarrow 3s) 7.65 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.43 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 10.00 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.28 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.26 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.56 _ _ false diff --git a/static/data/abs/water_CC3_aug-cc-pVQZ(Full).dat b/static/data/abs/water_CC3_aug-cc-pVQZ(Full).dat new file mode 100644 index 00000000..319486c4 --- /dev/null +++ b/static/data/abs/water_CC3_aug-cc-pVQZ(Full).dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : +# method : CC3,aug-cc-pVQZ(Full) +# geom : +# DOI : + +# Initial state Final 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 (n \rightarrow 3s) 7.66 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.43 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 10.00 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.29 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.27 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.56 _ _ false diff --git a/static/data/abs/water_CC3_aug-cc-pVTZ(FC).dat b/static/data/abs/water_CC3_aug-cc-pVTZ(FC).dat new file mode 100644 index 00000000..86bc6ac7 --- /dev/null +++ b/static/data/abs/water_CC3_aug-cc-pVTZ(FC).dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : +# method : CC3,aug-cc-pVTZ(FC) +# geom : +# DOI : + +# Initial state Final 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 (n \rightarrow 3s) 7.60 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.38 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 9.97 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.23 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.22 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.52 _ _ false diff --git a/static/data/abs/water_CC3_d-aug-cc-pV5Z(Full).dat b/static/data/abs/water_CC3_d-aug-cc-pV5Z(Full).dat new file mode 100644 index 00000000..2bc93d7b --- /dev/null +++ b/static/data/abs/water_CC3_d-aug-cc-pV5Z(Full).dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : +# method : CC3,d-aug-cc-pV5Z(Full) +# geom : +# DOI : + +# Initial state Final 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 (n \rightarrow 3s) 7.67 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.44 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 9.95 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.31 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.28 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.57 _ _ false diff --git a/static/data/abs/water_CC3_d-aug-cc-pVQZ(FC).dat b/static/data/abs/water_CC3_d-aug-cc-pVQZ(FC).dat new file mode 100644 index 00000000..5ef2176a --- /dev/null +++ b/static/data/abs/water_CC3_d-aug-cc-pVQZ(FC).dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : +# method : CC3,d-aug-cc-pVQZ(FC) +# geom : +# DOI : + +# Initial state Final 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 (n \rightarrow 3s) 7.65 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.42 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 9.94 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.28 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.26 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.56 _ _ false diff --git a/static/data/abs/water_CC3_d-aug-cc-pVQZ(Full).dat b/static/data/abs/water_CC3_d-aug-cc-pVQZ(Full).dat new file mode 100644 index 00000000..d0ac5608 --- /dev/null +++ b/static/data/abs/water_CC3_d-aug-cc-pVQZ(Full).dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : +# method : CC3,d-aug-cc-pVQZ(Full) +# geom : +# DOI : + +# Initial state Final 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 (n \rightarrow 3s) 7.66 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.42 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 9.94 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.29 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.26 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.56 _ _ false diff --git a/static/data/abs/water_CC3_d-aug-cc-pVTZ(FC).dat b/static/data/abs/water_CC3_d-aug-cc-pVTZ(FC).dat new file mode 100644 index 00000000..71518928 --- /dev/null +++ b/static/data/abs/water_CC3_d-aug-cc-pVTZ(FC).dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : +# method : CC3,d-aug-cc-pVTZ(FC) +# geom : +# DOI : + +# Initial state Final 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 (n \rightarrow 3s) 7.60 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.37 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 9.89 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.23 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.30 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.52 _ _ false diff --git a/static/data/abs/water_CC3_t-aug-cc-pVQZ(FC).dat b/static/data/abs/water_CC3_t-aug-cc-pVQZ(FC).dat new file mode 100644 index 00000000..ea2559c1 --- /dev/null +++ b/static/data/abs/water_CC3_t-aug-cc-pVQZ(FC).dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : +# method : CC3,t-aug-cc-pVQZ(FC) +# geom : +# DOI : + +# Initial state Final 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 (n \rightarrow 3s) 7.64 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.42 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 9.93 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.28 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.26 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.56 _ _ false diff --git a/static/data/abs/water_CC3_t-aug-cc-pVQZ(Full).dat b/static/data/abs/water_CC3_t-aug-cc-pVQZ(Full).dat new file mode 100644 index 00000000..0194a25d --- /dev/null +++ b/static/data/abs/water_CC3_t-aug-cc-pVQZ(Full).dat @@ -0,0 +1,16 @@ +# Molecule : Water +# Comment : +# code : +# method : CC3,t-aug-cc-pVQZ(Full) +# geom : +# DOI : + +# Initial state Final 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 (n \rightarrow 3s) 7.66 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.42 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 9.94 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.29 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.26 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.56 _ _ false