From a28572d05057c614e11941d4e91fcf3e7f5142b1 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Thu, 6 Feb 2020 09:37:30 +0100 Subject: [PATCH] Pyrimidine --- static/data/abs/pyrimidine_CC3_6-31+G(d).dat | 21 +++++++++++++++++++ .../data/abs/pyrimidine_CC3_aug-cc-pVDZ.dat | 21 +++++++++++++++++++ .../data/abs/pyrimidine_CC3_aug-cc-pVTZ.dat | 21 +++++++++++++++++++ .../data/abs/pyrimidine_CCSDT_6-31+G(d).dat | 20 ++++++++++++++++++ .../data/abs/pyrimidine_CCSDT_aug-cc-pVDZ.dat | 21 +++++++++++++++++++ static/data/abs/pyrimidine_Exp.$^e$_Litt..dat | 14 +++++++++++++ static/data/abs/pyrimidine_Exp.$^f$_Litt..dat | 20 ++++++++++++++++++ .../abs/pyrimidine_NEVPT2_aug-cc-pVTZ.dat | 21 +++++++++++++++++++ static/data/abs/pyrimidine_Th.$^a$_Litt..dat | 19 +++++++++++++++++ static/data/abs/pyrimidine_Th.$^b$_Litt..dat | 17 +++++++++++++++ static/data/abs/pyrimidine_Th.$^c$_Litt..dat | 21 +++++++++++++++++++ static/data/abs/pyrimidine_Th.$^d$_Litt..dat | 17 +++++++++++++++ 12 files changed, 233 insertions(+) create mode 100644 static/data/abs/pyrimidine_CC3_6-31+G(d).dat create mode 100644 static/data/abs/pyrimidine_CC3_aug-cc-pVDZ.dat create mode 100644 static/data/abs/pyrimidine_CC3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/pyrimidine_CCSDT_6-31+G(d).dat create mode 100644 static/data/abs/pyrimidine_CCSDT_aug-cc-pVDZ.dat create mode 100644 static/data/abs/pyrimidine_Exp.$^e$_Litt..dat create mode 100644 static/data/abs/pyrimidine_Exp.$^f$_Litt..dat create mode 100644 static/data/abs/pyrimidine_NEVPT2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/pyrimidine_Th.$^a$_Litt..dat create mode 100644 static/data/abs/pyrimidine_Th.$^b$_Litt..dat create mode 100644 static/data/abs/pyrimidine_Th.$^c$_Litt..dat create mode 100644 static/data/abs/pyrimidine_Th.$^d$_Litt..dat diff --git a/static/data/abs/pyrimidine_CC3_6-31+G(d).dat b/static/data/abs/pyrimidine_CC3_6-31+G(d).dat new file mode 100644 index 00000000..95400fca --- /dev/null +++ b/static/data/abs/pyrimidine_CC3_6-31+G(d).dat @@ -0,0 +1,21 @@ +# Molecule : Pyrimidine +# 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_1 (n \rightarrow \pi^\star) 4.58 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.99 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 6.07 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.39 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.81 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 7.08 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.20 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.55 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.77 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.08 _ _ false diff --git a/static/data/abs/pyrimidine_CC3_aug-cc-pVDZ.dat b/static/data/abs/pyrimidine_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..75c08356 --- /dev/null +++ b/static/data/abs/pyrimidine_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyrimidine +# 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_1 (n \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.44 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.98 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.29 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.61 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.93 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.12 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.56 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.67 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.00 _ _ false diff --git a/static/data/abs/pyrimidine_CC3_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..312e16a3 --- /dev/null +++ b/static/data/abs/pyrimidine_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyrimidine +# 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_1 (n \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.41 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.93 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.26 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.72 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.87 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.10 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.55 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.96 _ _ false diff --git a/static/data/abs/pyrimidine_CCSDT_6-31+G(d).dat b/static/data/abs/pyrimidine_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..118bf3ee --- /dev/null +++ b/static/data/abs/pyrimidine_CCSDT_6-31+G(d).dat @@ -0,0 +1,20 @@ +# Molecule : Pyrimidine +# 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_1 (n \rightarrow \pi^\star) 4.57 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.99 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.44 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 6.06 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.80 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 7.09 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.20 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.08 _ _ false diff --git a/static/data/abs/pyrimidine_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/pyrimidine_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..45cf48fb --- /dev/null +++ b/static/data/abs/pyrimidine_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyrimidine +# 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_1 (n \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.41 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.97 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.29 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.59 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.94 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.67 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.00 _ _ false diff --git a/static/data/abs/pyrimidine_Exp.$^e$_Litt..dat b/static/data/abs/pyrimidine_Exp.$^e$_Litt..dat new file mode 100644 index 00000000..f8755164 --- /dev/null +++ b/static/data/abs/pyrimidine_Exp.$^e$_Litt..dat @@ -0,0 +1,14 @@ +# Molecule : Pyrimidine +# 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_1 (n \rightarrow \pi^\star) 4.2 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.12 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 6.05 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.7 _ _ false diff --git a/static/data/abs/pyrimidine_Exp.$^f$_Litt..dat b/static/data/abs/pyrimidine_Exp.$^f$_Litt..dat new file mode 100644 index 00000000..bdd7da93 --- /dev/null +++ b/static/data/abs/pyrimidine_Exp.$^f$_Litt..dat @@ -0,0 +1,20 @@ +# Molecule : Pyrimidine +# Comment : +# code : +# method : Exp.$^f$,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_1 (n \rightarrow \pi^\star) 4.18 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.69 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.18 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.67 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.02 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.69 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.42 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.18 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.93 _ _ false diff --git a/static/data/abs/pyrimidine_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/pyrimidine_NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..38fc7536 --- /dev/null +++ b/static/data/abs/pyrimidine_NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyrimidine +# 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_1 (n \rightarrow \pi^\star) 4.55 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 6.02 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.40 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.77 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 7.11 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.17 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.67 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.01 _ _ false diff --git a/static/data/abs/pyrimidine_Th.$^a$_Litt..dat b/static/data/abs/pyrimidine_Th.$^a$_Litt..dat new file mode 100644 index 00000000..58313d70 --- /dev/null +++ b/static/data/abs/pyrimidine_Th.$^a$_Litt..dat @@ -0,0 +1,19 @@ +# Molecule : Pyrimidine +# Comment : +# code : +# method : Th.$^a$,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_1 (n \rightarrow \pi^\star) 4.26 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.03 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 7.10 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.81 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.24 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.83 _ _ false diff --git a/static/data/abs/pyrimidine_Th.$^b$_Litt..dat b/static/data/abs/pyrimidine_Th.$^b$_Litt..dat new file mode 100644 index 00000000..d97ef27b --- /dev/null +++ b/static/data/abs/pyrimidine_Th.$^b$_Litt..dat @@ -0,0 +1,17 @@ +# Molecule : Pyrimidine +# 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_1 (n \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.04 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.94 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.18 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.85 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.87 _ _ false diff --git a/static/data/abs/pyrimidine_Th.$^c$_Litt..dat b/static/data/abs/pyrimidine_Th.$^c$_Litt..dat new file mode 100644 index 00000000..32dc4ced --- /dev/null +++ b/static/data/abs/pyrimidine_Th.$^c$_Litt..dat @@ -0,0 +1,21 @@ +# Molecule : Pyrimidine +# Comment : +# code : +# method : Th.$^c$,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_1 (n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.98 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.84 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.81 _ _ false diff --git a/static/data/abs/pyrimidine_Th.$^d$_Litt..dat b/static/data/abs/pyrimidine_Th.$^d$_Litt..dat new file mode 100644 index 00000000..c8e6912f --- /dev/null +++ b/static/data/abs/pyrimidine_Th.$^d$_Litt..dat @@ -0,0 +1,17 @@ +# Molecule : Pyrimidine +# 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_1 (n \rightarrow \pi^\star) 4.24 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.84 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.11 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.57 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.57 _ _ false