From c897c5e1ffdc66364a9da809ad5b4ffd3aa3e081 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Tue, 4 Feb 2020 15:32:01 +0100 Subject: [PATCH] Butadiene --- static/data/abs/butadiene_CC3_6-31+G(d).dat | 19 +++++++++++++++++++ static/data/abs/butadiene_CC3_aug-cc-pVDZ.dat | 19 +++++++++++++++++++ static/data/abs/butadiene_CC3_aug-cc-pVTZ.dat | 19 +++++++++++++++++++ .../data/abs/butadiene_CCSDTQ_6-31+G(d).dat | 16 ++++++++++++++++ static/data/abs/butadiene_CCSDT_6-31+G(d).dat | 19 +++++++++++++++++++ .../data/abs/butadiene_CCSDT_aug-cc-pVDZ.dat | 19 +++++++++++++++++++ .../data/abs/butadiene_CCSDT_aug-cc-pVTZ.dat | 15 +++++++++++++++ static/data/abs/butadiene_Exp$^e$_Litt..dat | 17 +++++++++++++++++ static/data/abs/butadiene_FCI_6-31+G(d).dat | 15 +++++++++++++++ .../data/abs/butadiene_NEVPT2_aug-cc-pVTZ.dat | 19 +++++++++++++++++++ static/data/abs/butadiene_Th.$^b$_Litt..dat | 19 +++++++++++++++++++ static/data/abs/butadiene_Th.$^d$_Litt..dat | 16 ++++++++++++++++ 12 files changed, 212 insertions(+) create mode 100644 static/data/abs/butadiene_CC3_6-31+G(d).dat create mode 100644 static/data/abs/butadiene_CC3_aug-cc-pVDZ.dat create mode 100644 static/data/abs/butadiene_CC3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/butadiene_CCSDTQ_6-31+G(d).dat create mode 100644 static/data/abs/butadiene_CCSDT_6-31+G(d).dat create mode 100644 static/data/abs/butadiene_CCSDT_aug-cc-pVDZ.dat create mode 100644 static/data/abs/butadiene_CCSDT_aug-cc-pVTZ.dat create mode 100644 static/data/abs/butadiene_Exp$^e$_Litt..dat create mode 100644 static/data/abs/butadiene_FCI_6-31+G(d).dat create mode 100644 static/data/abs/butadiene_NEVPT2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/butadiene_Th.$^b$_Litt..dat create mode 100644 static/data/abs/butadiene_Th.$^d$_Litt..dat diff --git a/static/data/abs/butadiene_CC3_6-31+G(d).dat b/static/data/abs/butadiene_CC3_6-31+G(d).dat new file mode 100644 index 00000000..f90a42be --- /dev/null +++ b/static/data/abs/butadiene_CC3_6-31+G(d).dat @@ -0,0 +1,19 @@ +# Molecule : Butadiene +# 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 B_u (\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.53 _ _ false + 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.87 _ _ false + 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.93 _ _ false + 1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.98 _ _ false + 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.35 _ _ false + 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.22 _ _ false + 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.46 _ _ false diff --git a/static/data/abs/butadiene_CC3_aug-cc-pVDZ.dat b/static/data/abs/butadiene_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..77b3e2f7 --- /dev/null +++ b/static/data/abs/butadiene_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,19 @@ +# Molecule : Butadiene +# 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_u (\pi \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.26 _ _ false + 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.57 _ _ false + 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.73 _ _ false + 1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.86 _ _ false + 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false + 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.21 _ _ false + 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.20 _ _ false diff --git a/static/data/abs/butadiene_CC3_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..dd15f734 --- /dev/null +++ b/static/data/abs/butadiene_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Butadiene +# 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_u (\pi \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.33 _ _ false + 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.64 _ _ false + 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.80 _ _ false + 1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.68 _ _ false + 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false + 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.28 _ _ false diff --git a/static/data/abs/butadiene_CCSDTQ_6-31+G(d).dat b/static/data/abs/butadiene_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..a716e402 --- /dev/null +++ b/static/data/abs/butadiene_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,16 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : CCSDTQ,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 B_u (\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.54 _ _ false + 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.87 _ _ false + 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.94 _ _ false + 1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.98 _ _ false diff --git a/static/data/abs/butadiene_CCSDT_6-31+G(d).dat b/static/data/abs/butadiene_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..ff3d29f4 --- /dev/null +++ b/static/data/abs/butadiene_CCSDT_6-31+G(d).dat @@ -0,0 +1,19 @@ +# Molecule : Butadiene +# 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 B_u (\pi \rightarrow \pi^\star) 6.43 _ _ false + 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.55 _ _ false + 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.63 _ _ false + 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.89 _ _ false + 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.95 _ _ false + 1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 8.00 _ _ false + 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false + 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.22 _ _ false + 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.47 _ _ false diff --git a/static/data/abs/butadiene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/butadiene_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..6d30287d --- /dev/null +++ b/static/data/abs/butadiene_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,19 @@ +# Molecule : Butadiene +# 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_u (\pi \rightarrow \pi^\star) 6.27 _ _ false + 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.27 _ _ false + 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.59 _ _ false + 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.74 _ _ false + 1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.87 _ _ false + 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false + 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.21 _ _ false + 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.21 _ _ false diff --git a/static/data/abs/butadiene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/butadiene_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a93a3bcd --- /dev/null +++ b/static/data/abs/butadiene_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Butadiene +# 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_u (\pi \rightarrow \pi^\star) 6.24 _ _ false + 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.34 _ _ false + 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.60 _ _ false + 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.66 _ _ false + 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.81 _ _ false diff --git a/static/data/abs/butadiene_Exp$^e$_Litt..dat b/static/data/abs/butadiene_Exp$^e$_Litt..dat new file mode 100644 index 00000000..a94bf2fa --- /dev/null +++ b/static/data/abs/butadiene_Exp$^e$_Litt..dat @@ -0,0 +1,17 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : Exp$^e$,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_u (\pi \rightarrow \pi^\star) 5.92 _ _ false + 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.21 _ _ false + 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.64 _ _ false + 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.80 _ _ false + 1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.07 _ _ false + 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.22 _ _ false + 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 4.91 _ _ false diff --git a/static/data/abs/butadiene_FCI_6-31+G(d).dat b/static/data/abs/butadiene_FCI_6-31+G(d).dat new file mode 100644 index 00000000..a9c4d6df --- /dev/null +++ b/static/data/abs/butadiene_FCI_6-31+G(d).dat @@ -0,0 +1,15 @@ +# Molecule : Butadiene +# 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 B_u (\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.55 _ _ false + 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.95 _ _ false + 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.37 _ _ false + 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.40 _ _ false diff --git a/static/data/abs/butadiene_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/butadiene_NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8ab5d372 --- /dev/null +++ b/static/data/abs/butadiene_NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Butadiene +# 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 B_u (\pi \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.44 _ _ false + 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.70 _ _ false + 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.84 _ _ false + 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 7.01 _ _ false + 1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.45 _ _ false + 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.40 _ _ false + 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.30 _ _ false + 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.38 _ _ false diff --git a/static/data/abs/butadiene_Th.$^b$_Litt..dat b/static/data/abs/butadiene_Th.$^b$_Litt..dat new file mode 100644 index 00000000..b508858e --- /dev/null +++ b/static/data/abs/butadiene_Th.$^b$_Litt..dat @@ -0,0 +1,19 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : Th.$^b$,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_u (\pi \rightarrow \pi^\star) 6.33 _ _ false + 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.18 _ _ false + 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.45 _ _ false + 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.65 _ _ false + 1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.08 _ _ false + 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.20 _ _ false + 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.14 _ _ false diff --git a/static/data/abs/butadiene_Th.$^d$_Litt..dat b/static/data/abs/butadiene_Th.$^d$_Litt..dat new file mode 100644 index 00000000..514fed6e --- /dev/null +++ b/static/data/abs/butadiene_Th.$^d$_Litt..dat @@ -0,0 +1,16 @@ +# Molecule : Butadiene +# Comment : +# code : +# method : Th.$^d$,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_u (\pi \rightarrow \pi^\star) 6.36 _ _ false + 1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.32 _ _ false + 1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.60 _ _ false + 1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.56 _ _ false + 1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.74 _ _ false + 1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.02 _ _ false