From d3097ba650a375d0608a8930b020e7624282bf34 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Tue, 11 Feb 2020 17:50:12 +0100 Subject: [PATCH] Add acetone --- static/data/abs/acetone_CC3(FC)_6-31+G(d).dat | 17 +++++++++++++++++ static/data/abs/acetone_CC3(FC)_aug-cc-pVDZ.dat | 17 +++++++++++++++++ static/data/abs/acetone_CC3(FC)_aug-cc-pVQZ.dat | 17 +++++++++++++++++ static/data/abs/acetone_CC3(FC)_aug-cc-pVTZ.dat | 17 +++++++++++++++++ .../data/abs/acetone_CC3(Full)_aug-cc-pVQZ.dat | 17 +++++++++++++++++ 5 files changed, 85 insertions(+) create mode 100644 static/data/abs/acetone_CC3(FC)_6-31+G(d).dat create mode 100644 static/data/abs/acetone_CC3(FC)_aug-cc-pVDZ.dat create mode 100644 static/data/abs/acetone_CC3(FC)_aug-cc-pVQZ.dat create mode 100644 static/data/abs/acetone_CC3(FC)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/acetone_CC3(Full)_aug-cc-pVQZ.dat diff --git a/static/data/abs/acetone_CC3(FC)_6-31+G(d).dat b/static/data/abs/acetone_CC3(FC)_6-31+G(d).dat new file mode 100644 index 00000000..2a7640b4 --- /dev/null +++ b/static/data/abs/acetone_CC3(FC)_6-31+G(d).dat @@ -0,0 +1,17 @@ +# Molecule : Acetone +# Comment : +# code : +# method : CC3(FC),6-31+G(d) +# 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 A_2 (n \rightarrow \pi^\star) 4.55 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.65 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.83 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.81 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.87 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.21 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.32 _ _ false diff --git a/static/data/abs/acetone_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/acetone_CC3(FC)_aug-cc-pVDZ.dat new file mode 100644 index 00000000..ca4cc490 --- /dev/null +++ b/static/data/abs/acetone_CC3(FC)_aug-cc-pVDZ.dat @@ -0,0 +1,17 @@ +# Molecule : Acetone +# Comment : +# code : +# method : CC3(FC),aug-cc-pVDZ +# 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 A_2 (n \rightarrow \pi^\star) 4.50 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.31 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.37 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.39 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.56 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.16 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.31 _ _ false diff --git a/static/data/abs/acetone_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/acetone_CC3(FC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..a402bd24 --- /dev/null +++ b/static/data/abs/acetone_CC3(FC)_aug-cc-pVQZ.dat @@ -0,0 +1,17 @@ +# Molecule : Acetone +# Comment : +# code : +# method : CC3(FC),aug-cc-pVQZ +# 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 A_2 (n \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.48 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.48 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.52 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.60 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.17 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.30 _ _ false diff --git a/static/data/abs/acetone_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/acetone_CC3(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b2c07add --- /dev/null +++ b/static/data/abs/acetone_CC3(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Acetone +# Comment : +# code : +# method : CC3(FC),aug-cc-pVTZ +# 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 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.43 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.45 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.48 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.59 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.28 _ _ false diff --git a/static/data/abs/acetone_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/acetone_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..0e7b00ab --- /dev/null +++ b/static/data/abs/acetone_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,17 @@ +# Molecule : Acetone +# Comment : +# code : +# method : CC3(Full),aug-cc-pVQZ +# 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 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.49 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.49 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.53 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.61 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.16 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.28 _ _ false