From 11d2354d7408dc12be742515125a61f268d863a8 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Wed, 5 Feb 2020 10:26:15 +0100 Subject: [PATCH] Add propynal --- static/data/abs/propynal_CC3_6-31+G(d).dat | 14 ++++++++++++++ static/data/abs/propynal_CC3_aug-cc-pVDZ.dat | 14 ++++++++++++++ static/data/abs/propynal_CC3_aug-cc-pVTZ.dat | 14 ++++++++++++++ static/data/abs/propynal_CCSDT_6-31+G(d).dat | 14 ++++++++++++++ static/data/abs/propynal_CCSDT_aug-cc-pVDZ.dat | 14 ++++++++++++++ static/data/abs/propynal_CCSDT_aug-cc-pVTZ.dat | 12 ++++++++++++ static/data/abs/propynal_Exp$^h$_Litt..dat | 12 ++++++++++++ static/data/abs/propynal_FCI_6-31+G(d).dat | 14 ++++++++++++++ static/data/abs/propynal_NEVPT2_aug-cc-pVTZ.dat | 14 ++++++++++++++ 9 files changed, 122 insertions(+) create mode 100644 static/data/abs/propynal_CC3_6-31+G(d).dat create mode 100644 static/data/abs/propynal_CC3_aug-cc-pVDZ.dat create mode 100644 static/data/abs/propynal_CC3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/propynal_CCSDT_6-31+G(d).dat create mode 100644 static/data/abs/propynal_CCSDT_aug-cc-pVDZ.dat create mode 100644 static/data/abs/propynal_CCSDT_aug-cc-pVTZ.dat create mode 100644 static/data/abs/propynal_Exp$^h$_Litt..dat create mode 100644 static/data/abs/propynal_FCI_6-31+G(d).dat create mode 100644 static/data/abs/propynal_NEVPT2_aug-cc-pVTZ.dat diff --git a/static/data/abs/propynal_CC3_6-31+G(d).dat b/static/data/abs/propynal_CC3_6-31+G(d).dat new file mode 100644 index 00000000..40586cff --- /dev/null +++ b/static/data/abs/propynal_CC3_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : +# method : CC3,6-31+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) 3.90 _ _ false + 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.56 _ _ false + 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.46 _ _ false diff --git a/static/data/abs/propynal_CC3_aug-cc-pVDZ.dat b/static/data/abs/propynal_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..a08a7dcd --- /dev/null +++ b/static/data/abs/propynal_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : +# method : CC3,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) 3.85 _ _ false + 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.40 _ _ false diff --git a/static/data/abs/propynal_CC3_aug-cc-pVTZ.dat b/static/data/abs/propynal_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..108e9190 --- /dev/null +++ b/static/data/abs/propynal_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : +# method : CC3,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) 3.82 _ _ false + 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.43 _ _ false diff --git a/static/data/abs/propynal_CCSDT_6-31+G(d).dat b/static/data/abs/propynal_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..7bb951b9 --- /dev/null +++ b/static/data/abs/propynal_CCSDT_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : +# method : CCSDT,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) 3.87 _ _ false + 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 5.73 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.54 _ _ false + 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.47 _ _ false diff --git a/static/data/abs/propynal_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/propynal_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..21c3e0c6 --- /dev/null +++ b/static/data/abs/propynal_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : +# method : CCSDT,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) 3.82 _ _ false + 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 5.62 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.48 _ _ false + 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.44 _ _ false diff --git a/static/data/abs/propynal_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/propynal_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..acf538e3 --- /dev/null +++ b/static/data/abs/propynal_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Propynal +# Comment : +# code : +# method : CCSDT,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) 3.80 _ _ false + 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 5.54 _ _ false diff --git a/static/data/abs/propynal_Exp$^h$_Litt..dat b/static/data/abs/propynal_Exp$^h$_Litt..dat new file mode 100644 index 00000000..c134fbed --- /dev/null +++ b/static/data/abs/propynal_Exp$^h$_Litt..dat @@ -0,0 +1,12 @@ +# Molecule : Propynal +# Comment : +# code : +# method : Exp$^h$,Litt. +# 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) 3.24 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 2.99 _ _ false diff --git a/static/data/abs/propynal_FCI_6-31+G(d).dat b/static/data/abs/propynal_FCI_6-31+G(d).dat new file mode 100644 index 00000000..2e885b7e --- /dev/null +++ b/static/data/abs/propynal_FCI_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : +# method : FCI,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) 3.84 _ _ false + 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.54 _ _ false + 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.44 _ _ false diff --git a/static/data/abs/propynal_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/propynal_NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0ebbe87e --- /dev/null +++ b/static/data/abs/propynal_NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : +# method : NEVPT2,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) 3.95 _ _ false + 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.59 _ _ false + 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.63 _ _ false