From dc8b8aa11de7123dde35fe426020a96b014ecc2c Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Tue, 11 Feb 2020 17:37:54 +0100 Subject: [PATCH] Add acrolein --- static/data/abs/acrolein_CC3(FC)_6-31+G(d).dat | 18 ++++++++++++++++++ .../data/abs/acrolein_CC3(FC)_aug-cc-pVDZ.dat | 18 ++++++++++++++++++ .../data/abs/acrolein_CC3(FC)_aug-cc-pVQZ.dat | 18 ++++++++++++++++++ .../data/abs/acrolein_CC3(FC)_aug-cc-pVTZ.dat | 18 ++++++++++++++++++ .../abs/acrolein_CC3(Full)_aug-cc-pVQZ.dat | 18 ++++++++++++++++++ 5 files changed, 90 insertions(+) create mode 100644 static/data/abs/acrolein_CC3(FC)_6-31+G(d).dat create mode 100644 static/data/abs/acrolein_CC3(FC)_aug-cc-pVDZ.dat create mode 100644 static/data/abs/acrolein_CC3(FC)_aug-cc-pVQZ.dat create mode 100644 static/data/abs/acrolein_CC3(FC)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/acrolein_CC3(Full)_aug-cc-pVQZ.dat diff --git a/static/data/abs/acrolein_CC3(FC)_6-31+G(d).dat b/static/data/abs/acrolein_CC3(FC)_6-31+G(d).dat new file mode 100644 index 00000000..81bd3488 --- /dev/null +++ b/static/data/abs/acrolein_CC3(FC)_6-31+G(d).dat @@ -0,0 +1,18 @@ +# Molecule : Acrolein +# 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'' (n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.83 _ _ false + 1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.94 _ _ false + 1 1 A_1 1 1 A' (n \rightarrow 3s) 7.22 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 6.81 _ _ false diff --git a/static/data/abs/acrolein_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/acrolein_CC3(FC)_aug-cc-pVDZ.dat new file mode 100644 index 00000000..1775c579 --- /dev/null +++ b/static/data/abs/acrolein_CC3(FC)_aug-cc-pVDZ.dat @@ -0,0 +1,18 @@ +# Molecule : Acrolein +# 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'' (n \rightarrow \pi^\star) 3.77 _ _ false + 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A_1 1 1 A' (n \rightarrow 3s) 6.99 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 6.60 _ _ false diff --git a/static/data/abs/acrolein_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/acrolein_CC3(FC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..fe7d0e15 --- /dev/null +++ b/static/data/abs/acrolein_CC3(FC)_aug-cc-pVQZ.dat @@ -0,0 +1,18 @@ +# Molecule : Acrolein +# 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'' (n \rightarrow \pi^\star) 3.75 _ _ false + 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.77 _ _ false + 1 1 A_1 1 1 A' (n \rightarrow 3s) 7.11 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.20 _ _ false + 1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 6.63 _ _ false diff --git a/static/data/abs/acrolein_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CC3(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5e099657 --- /dev/null +++ b/static/data/abs/acrolein_CC3(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Acrolein +# 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'' (n \rightarrow \pi^\star) 3.74 _ _ false + 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A_1 1 1 A' (n \rightarrow 3s) 7.07 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.19 _ _ false + 1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 6.61 _ _ false diff --git a/static/data/abs/acrolein_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/acrolein_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..109056e5 --- /dev/null +++ b/static/data/abs/acrolein_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,18 @@ +# Molecule : Acrolein +# 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'' (n \rightarrow \pi^\star) 3.74 _ _ false + 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.76 _ _ false + 1 1 A_1 1 1 A' (n \rightarrow 3s) 7.11 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.19 _ _ false + 1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 6.62 _ _ false