From 289853ddfb1275c34ad1278bfa88ee8b18f9572d Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Tue, 17 Dec 2019 14:26:04 +0100 Subject: [PATCH] Add ethylene --- static/data/abs/ethylene_CC3_aug-cc-pVDZ.dat | 16 ++++++++++++++++ static/data/abs/ethylene_CC3_aug-cc-pVTZ.dat | 16 ++++++++++++++++ static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat | 16 ++++++++++++++++ static/data/abs/ethylene_CCSDT_aug-cc-pVDZ.dat | 16 ++++++++++++++++ static/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat | 16 ++++++++++++++++ static/data/abs/ethylene_Exp.$^d$_Litt..dat | 16 ++++++++++++++++ static/data/abs/ethylene_exFCI_aug-cc-pVDZ.dat | 16 ++++++++++++++++ static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat | 13 +++++++++++++ 8 files changed, 125 insertions(+) create mode 100644 static/data/abs/ethylene_CC3_aug-cc-pVDZ.dat create mode 100644 static/data/abs/ethylene_CC3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat create mode 100644 static/data/abs/ethylene_CCSDT_aug-cc-pVDZ.dat create mode 100644 static/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat create mode 100644 static/data/abs/ethylene_Exp.$^d$_Litt..dat create mode 100644 static/data/abs/ethylene_exFCI_aug-cc-pVDZ.dat create mode 100644 static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat diff --git a/static/data/abs/ethylene_CC3_aug-cc-pVDZ.dat b/static/data/abs/ethylene_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..b2031ae3 --- /dev/null +++ b/static/data/abs/ethylene_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# 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 B_{3u} (\pi \rightarrow 3s) 7.29 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.94 _ _ false + 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 7.97 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.17 _ _ false + 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.93 _ _ false diff --git a/static/data/abs/ethylene_CC3_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..13814556 --- /dev/null +++ b/static/data/abs/ethylene_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# 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 B_{3u} (\pi \rightarrow 3s) 7.35 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.91 _ _ false + 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.03 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.24 _ _ false + 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.98 _ _ false diff --git a/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..5133a420 --- /dev/null +++ b/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CCSDTQ,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 B_{3u} (\pi \rightarrow 3s) 7.3 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false + 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 7.99 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.18 _ _ false + 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.94 _ _ false diff --git a/static/data/abs/ethylene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/ethylene_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..86573475 --- /dev/null +++ b/static/data/abs/ethylene_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# 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 B_{3u} (\pi \rightarrow 3s) 7.29 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.94 _ _ false + 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 7.98 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.18 _ _ false + 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.94 _ _ false diff --git a/static/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8b94aaf0 --- /dev/null +++ b/static/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# 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 B_{3u} (\pi \rightarrow 3s) 7.37 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.92 _ _ false + 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.04 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.25 _ _ false + 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.99 _ _ false diff --git a/static/data/abs/ethylene_Exp.$^d$_Litt..dat b/static/data/abs/ethylene_Exp.$^d$_Litt..dat new file mode 100644 index 00000000..226bc0ff --- /dev/null +++ b/static/data/abs/ethylene_Exp.$^d$_Litt..dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : Exp.$^d$,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 B_{3u} (\pi \rightarrow 3s) 7.11 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.6 _ _ false + 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 7.8 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.36 _ _ false + 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 6.98 _ _ false + 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.79 _ _ false diff --git a/static/data/abs/ethylene_exFCI_aug-cc-pVDZ.dat b/static/data/abs/ethylene_exFCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..4a43c4cc --- /dev/null +++ b/static/data/abs/ethylene_exFCI_aug-cc-pVDZ.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : exFCI,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 B_{3u} (\pi \rightarrow 3s) 7.31 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false + 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.0 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.55 _ _ false + 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.16 _ _ false + 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.93 _ _ false diff --git a/static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat b/static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8b68ee33 --- /dev/null +++ b/static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : exFCI,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 B_{3u} (\pi \rightarrow 3s) 7.4 _ _ false + 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.07 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false