From e86f954830550c39115b70c2316a8d506e3b9aa1 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Tue, 4 Feb 2020 13:07:58 +0100 Subject: [PATCH] Add data for cyanoacetylene for QUEST#3 --- static/data/abs/cyanoacetylene_CC3_6-31+G(d).dat | 14 ++++++++++++++ .../cyanoacetylene_CC3_\\emph{aug}-cc-pV5Z.dat" | 14 ++++++++++++++ .../cyanoacetylene_CC3_\\emph{aug}-cc-pVDZ.dat" | 14 ++++++++++++++ .../cyanoacetylene_CC3_\\emph{aug}-cc-pVQZ.dat" | 14 ++++++++++++++ .../cyanoacetylene_CC3_\\emph{aug}-cc-pVTZ.dat" | 14 ++++++++++++++ .../data/abs/cyanoacetylene_CCSDTQ_6-31+G(d).dat | 12 ++++++++++++ .../cyanoacetylene_CCSDTQ_\\emph{aug}-cc-pVDZ.dat" | 12 ++++++++++++ static/data/abs/cyanoacetylene_CCSDT_6-31+G(d).dat | 14 ++++++++++++++ .../cyanoacetylene_CCSDT_\\emph{aug}-cc-pVDZ.dat" | 14 ++++++++++++++ .../cyanoacetylene_CCSDT_\\emph{aug}-cc-pVTZ.dat" | 14 ++++++++++++++ static/data/abs/cyanoacetylene_Exp.$^b$_Litt..dat | 12 ++++++++++++ static/data/abs/cyanoacetylene_FCI_6-31+G(d).dat | 14 ++++++++++++++ .../cyanoacetylene_FCI_\\emph{aug}-cc-pVDZ.dat" | 14 ++++++++++++++ .../cyanoacetylene_NEVPT2_\\emph{aug}-cc-pVTZ.dat" | 14 ++++++++++++++ static/data/abs/cyanoacetylene_Th.$^a$_Litt..dat | 12 ++++++++++++ static/data/fluo/cyanoacetylene_CC3_6-31+G(d).dat | 11 +++++++++++ .../cyanoacetylene_CC3_\\emph{aug}-cc-pVDZ.dat" | 11 +++++++++++ .../cyanoacetylene_CC3_\\emph{aug}-cc-pVQZ.dat" | 11 +++++++++++ .../cyanoacetylene_CC3_\\emph{aug}-cc-pVTZ.dat" | 11 +++++++++++ .../data/fluo/cyanoacetylene_CCSDTQ_6-31+G(d).dat | 11 +++++++++++ .../cyanoacetylene_CCSDTQ_\\emph{aug}-cc-pVDZ.dat" | 11 +++++++++++ .../data/fluo/cyanoacetylene_CCSDT_6-31+G(d).dat | 11 +++++++++++ .../cyanoacetylene_CCSDT_\\emph{aug}-cc-pVDZ.dat" | 11 +++++++++++ .../cyanoacetylene_CCSDT_\\emph{aug}-cc-pVTZ.dat" | 11 +++++++++++ static/data/fluo/cyanoacetylene_FCI_6-31+G(d).dat | 11 +++++++++++ .../cyanoacetylene_FCI_\\emph{aug}-cc-pVDZ.dat" | 11 +++++++++++ .../cyanoacetylene_NEVPT2_\\emph{aug}-cc-pVTZ.dat" | 11 +++++++++++ 27 files changed, 334 insertions(+) create mode 100644 static/data/abs/cyanoacetylene_CC3_6-31+G(d).dat create mode 100644 "static/data/abs/cyanoacetylene_CC3_\\emph{aug}-cc-pV5Z.dat" create mode 100644 "static/data/abs/cyanoacetylene_CC3_\\emph{aug}-cc-pVDZ.dat" create mode 100644 "static/data/abs/cyanoacetylene_CC3_\\emph{aug}-cc-pVQZ.dat" create mode 100644 "static/data/abs/cyanoacetylene_CC3_\\emph{aug}-cc-pVTZ.dat" create mode 100644 static/data/abs/cyanoacetylene_CCSDTQ_6-31+G(d).dat create mode 100644 "static/data/abs/cyanoacetylene_CCSDTQ_\\emph{aug}-cc-pVDZ.dat" create mode 100644 static/data/abs/cyanoacetylene_CCSDT_6-31+G(d).dat create mode 100644 "static/data/abs/cyanoacetylene_CCSDT_\\emph{aug}-cc-pVDZ.dat" create mode 100644 "static/data/abs/cyanoacetylene_CCSDT_\\emph{aug}-cc-pVTZ.dat" create mode 100644 static/data/abs/cyanoacetylene_Exp.$^b$_Litt..dat create mode 100644 static/data/abs/cyanoacetylene_FCI_6-31+G(d).dat create mode 100644 "static/data/abs/cyanoacetylene_FCI_\\emph{aug}-cc-pVDZ.dat" create mode 100644 "static/data/abs/cyanoacetylene_NEVPT2_\\emph{aug}-cc-pVTZ.dat" create mode 100644 static/data/abs/cyanoacetylene_Th.$^a$_Litt..dat create mode 100644 static/data/fluo/cyanoacetylene_CC3_6-31+G(d).dat create mode 100644 "static/data/fluo/cyanoacetylene_CC3_\\emph{aug}-cc-pVDZ.dat" create mode 100644 "static/data/fluo/cyanoacetylene_CC3_\\emph{aug}-cc-pVQZ.dat" create mode 100644 "static/data/fluo/cyanoacetylene_CC3_\\emph{aug}-cc-pVTZ.dat" create mode 100644 static/data/fluo/cyanoacetylene_CCSDTQ_6-31+G(d).dat create mode 100644 "static/data/fluo/cyanoacetylene_CCSDTQ_\\emph{aug}-cc-pVDZ.dat" create mode 100644 static/data/fluo/cyanoacetylene_CCSDT_6-31+G(d).dat create mode 100644 "static/data/fluo/cyanoacetylene_CCSDT_\\emph{aug}-cc-pVDZ.dat" create mode 100644 "static/data/fluo/cyanoacetylene_CCSDT_\\emph{aug}-cc-pVTZ.dat" create mode 100644 static/data/fluo/cyanoacetylene_FCI_6-31+G(d).dat create mode 100644 "static/data/fluo/cyanoacetylene_FCI_\\emph{aug}-cc-pVDZ.dat" create mode 100644 "static/data/fluo/cyanoacetylene_NEVPT2_\\emph{aug}-cc-pVTZ.dat" diff --git a/static/data/abs/cyanoacetylene_CC3_6-31+G(d).dat b/static/data/abs/cyanoacetylene_CC3_6-31+G(d).dat new file mode 100644 index 00000000..fe62f43a --- /dev/null +++ b/static/data/abs/cyanoacetylene_CC3_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# 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 \Sigma^- _ 6.02 _ _ false + 1 1 A_1 1 1 \Delta _ 6.29 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 4.44 _ _ false + 1 1 A_1 1 3 \Delta _ 5.35 _ _ false diff --git "a/static/data/abs/cyanoacetylene_CC3_\\emph{aug}-cc-pV5Z.dat" "b/static/data/abs/cyanoacetylene_CC3_\\emph{aug}-cc-pV5Z.dat" new file mode 100644 index 00000000..b61d5414 --- /dev/null +++ "b/static/data/abs/cyanoacetylene_CC3_\\emph{aug}-cc-pV5Z.dat" @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : CC3,\emph{aug}-cc-pV5Z +# 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 \Sigma^- _ 5.79 _ _ false + 1 1 A_1 1 1 \Delta _ 6.06 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 4.47 _ _ false + 1 1 A_1 1 3 \Delta _ 5.22 _ _ false diff --git "a/static/data/abs/cyanoacetylene_CC3_\\emph{aug}-cc-pVDZ.dat" "b/static/data/abs/cyanoacetylene_CC3_\\emph{aug}-cc-pVDZ.dat" new file mode 100644 index 00000000..bc22f30b --- /dev/null +++ "b/static/data/abs/cyanoacetylene_CC3_\\emph{aug}-cc-pVDZ.dat" @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : CC3,\emph{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 \Sigma^- _ 5.92 _ _ false + 1 1 A_1 1 1 \Delta _ 6.17 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 4.43 _ _ false + 1 1 A_1 1 3 \Delta _ 5.28 _ _ false diff --git "a/static/data/abs/cyanoacetylene_CC3_\\emph{aug}-cc-pVQZ.dat" "b/static/data/abs/cyanoacetylene_CC3_\\emph{aug}-cc-pVQZ.dat" new file mode 100644 index 00000000..a6e9068c --- /dev/null +++ "b/static/data/abs/cyanoacetylene_CC3_\\emph{aug}-cc-pVQZ.dat" @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : CC3,\emph{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 \Sigma^- _ 5.79 _ _ false + 1 1 A_1 1 1 \Delta _ 6.06 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 4.46 _ _ false + 1 1 A_1 1 3 \Delta _ 5.22 _ _ false diff --git "a/static/data/abs/cyanoacetylene_CC3_\\emph{aug}-cc-pVTZ.dat" "b/static/data/abs/cyanoacetylene_CC3_\\emph{aug}-cc-pVTZ.dat" new file mode 100644 index 00000000..59d1b877 --- /dev/null +++ "b/static/data/abs/cyanoacetylene_CC3_\\emph{aug}-cc-pVTZ.dat" @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : CC3,\emph{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 \Sigma^- _ 5.80 _ _ false + 1 1 A_1 1 1 \Delta _ 6.08 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 4.45 _ _ false + 1 1 A_1 1 3 \Delta _ 5.22 _ _ false diff --git a/static/data/abs/cyanoacetylene_CCSDTQ_6-31+G(d).dat b/static/data/abs/cyanoacetylene_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..12477303 --- /dev/null +++ b/static/data/abs/cyanoacetylene_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Cyanoacetylene +# 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 \Sigma^- _ 6.02 _ _ false + 1 1 A_1 1 1 \Delta _ 6.29 _ _ false diff --git "a/static/data/abs/cyanoacetylene_CCSDTQ_\\emph{aug}-cc-pVDZ.dat" "b/static/data/abs/cyanoacetylene_CCSDTQ_\\emph{aug}-cc-pVDZ.dat" new file mode 100644 index 00000000..7a4412a0 --- /dev/null +++ "b/static/data/abs/cyanoacetylene_CCSDTQ_\\emph{aug}-cc-pVDZ.dat" @@ -0,0 +1,12 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : CCSDTQ,\emph{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 \Sigma^- _ 5.91 _ _ false + 1 1 A_1 1 1 \Delta _ 6.17 _ _ false diff --git a/static/data/abs/cyanoacetylene_CCSDT_6-31+G(d).dat b/static/data/abs/cyanoacetylene_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..300a11bf --- /dev/null +++ b/static/data/abs/cyanoacetylene_CCSDT_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# 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 \Sigma^- _ 6.04 _ _ false + 1 1 A_1 1 1 \Delta _ 6.31 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 4.45 _ _ false + 1 1 A_1 1 3 \Delta _ 5.34 _ _ false diff --git "a/static/data/abs/cyanoacetylene_CCSDT_\\emph{aug}-cc-pVDZ.dat" "b/static/data/abs/cyanoacetylene_CCSDT_\\emph{aug}-cc-pVDZ.dat" new file mode 100644 index 00000000..4e4b9ead --- /dev/null +++ "b/static/data/abs/cyanoacetylene_CCSDT_\\emph{aug}-cc-pVDZ.dat" @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : CCSDT,\emph{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 \Sigma^- _ 5.92 _ _ false + 1 1 A_1 1 1 \Delta _ 6.19 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 4.43 _ _ false + 1 1 A_1 1 3 \Delta _ 5.27 _ _ false diff --git "a/static/data/abs/cyanoacetylene_CCSDT_\\emph{aug}-cc-pVTZ.dat" "b/static/data/abs/cyanoacetylene_CCSDT_\\emph{aug}-cc-pVTZ.dat" new file mode 100644 index 00000000..ff072521 --- /dev/null +++ "b/static/data/abs/cyanoacetylene_CCSDT_\\emph{aug}-cc-pVTZ.dat" @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : CCSDT,\emph{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 \Sigma^- _ 5.81 _ _ false + 1 1 A_1 1 1 \Delta _ 6.09 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 4.44 _ _ false + 1 1 A_1 1 3 \Delta _ 5.21 _ _ false diff --git a/static/data/abs/cyanoacetylene_Exp.$^b$_Litt..dat b/static/data/abs/cyanoacetylene_Exp.$^b$_Litt..dat new file mode 100644 index 00000000..ce9aeb2c --- /dev/null +++ b/static/data/abs/cyanoacetylene_Exp.$^b$_Litt..dat @@ -0,0 +1,12 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : Exp.$^b$,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 \Sigma^- _ 4.77 _ _ false + 1 1 A_1 1 1 \Delta _ 5.48 _ _ false diff --git a/static/data/abs/cyanoacetylene_FCI_6-31+G(d).dat b/static/data/abs/cyanoacetylene_FCI_6-31+G(d).dat new file mode 100644 index 00000000..96e9a2cc --- /dev/null +++ b/static/data/abs/cyanoacetylene_FCI_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# 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 \Sigma^- _ 6.02 _ _ false + 1 1 A_1 1 1 \Delta _ 6.28 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 4.45 _ _ false + 1 1 A_1 1 3 \Delta _ 5.32 _ _ false diff --git "a/static/data/abs/cyanoacetylene_FCI_\\emph{aug}-cc-pVDZ.dat" "b/static/data/abs/cyanoacetylene_FCI_\\emph{aug}-cc-pVDZ.dat" new file mode 100644 index 00000000..b53f6659 --- /dev/null +++ "b/static/data/abs/cyanoacetylene_FCI_\\emph{aug}-cc-pVDZ.dat" @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : FCI,\emph{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 \Sigma^- _ 5.84 _ _ false + 1 1 A_1 1 1 \Delta _ 6.14 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 4.41 _ _ false + 1 1 A_1 1 3 \Delta _ 5.20 _ _ false diff --git "a/static/data/abs/cyanoacetylene_NEVPT2_\\emph{aug}-cc-pVTZ.dat" "b/static/data/abs/cyanoacetylene_NEVPT2_\\emph{aug}-cc-pVTZ.dat" new file mode 100644 index 00000000..7ee6bef7 --- /dev/null +++ "b/static/data/abs/cyanoacetylene_NEVPT2_\\emph{aug}-cc-pVTZ.dat" @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : NEVPT2,\emph{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 \Sigma^- _ 5.78 _ _ false + 1 1 A_1 1 1 \Delta _ 6.10 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 4.45 _ _ false + 1 1 A_1 1 3 \Delta _ 5.19 _ _ false diff --git a/static/data/abs/cyanoacetylene_Th.$^a$_Litt..dat b/static/data/abs/cyanoacetylene_Th.$^a$_Litt..dat new file mode 100644 index 00000000..06bed9e9 --- /dev/null +++ b/static/data/abs/cyanoacetylene_Th.$^a$_Litt..dat @@ -0,0 +1,12 @@ +# Molecule : Cyanoacetylene +# 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 \Sigma^- _ 5.46 _ _ false + 1 1 A_1 1 1 \Delta _ 5.81 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CC3_6-31+G(d).dat b/static/data/fluo/cyanoacetylene_CC3_6-31+G(d).dat new file mode 100644 index 00000000..f9ca8745 --- /dev/null +++ b/static/data/fluo/cyanoacetylene_CC3_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# 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_fluo %T1 f is unsafe + 1 1 A_1 1 1 A'' _ 3.70 _ _ false diff --git "a/static/data/fluo/cyanoacetylene_CC3_\\emph{aug}-cc-pVDZ.dat" "b/static/data/fluo/cyanoacetylene_CC3_\\emph{aug}-cc-pVDZ.dat" new file mode 100644 index 00000000..7906a176 --- /dev/null +++ "b/static/data/fluo/cyanoacetylene_CC3_\\emph{aug}-cc-pVDZ.dat" @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : CC3,\emph{aug}-cc-pVDZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A'' _ 3.60 _ _ false diff --git "a/static/data/fluo/cyanoacetylene_CC3_\\emph{aug}-cc-pVQZ.dat" "b/static/data/fluo/cyanoacetylene_CC3_\\emph{aug}-cc-pVQZ.dat" new file mode 100644 index 00000000..a8466425 --- /dev/null +++ "b/static/data/fluo/cyanoacetylene_CC3_\\emph{aug}-cc-pVQZ.dat" @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : CC3,\emph{aug}-cc-pVQZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A'' _ 3.54 _ _ false diff --git "a/static/data/fluo/cyanoacetylene_CC3_\\emph{aug}-cc-pVTZ.dat" "b/static/data/fluo/cyanoacetylene_CC3_\\emph{aug}-cc-pVTZ.dat" new file mode 100644 index 00000000..29647ea3 --- /dev/null +++ "b/static/data/fluo/cyanoacetylene_CC3_\\emph{aug}-cc-pVTZ.dat" @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : CC3,\emph{aug}-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A'' _ 3.54 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CCSDTQ_6-31+G(d).dat b/static/data/fluo/cyanoacetylene_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..cb4aeb82 --- /dev/null +++ b/static/data/fluo/cyanoacetylene_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# 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_fluo %T1 f is unsafe + 1 1 A_1 1 1 A'' _ 3.70 _ _ false diff --git "a/static/data/fluo/cyanoacetylene_CCSDTQ_\\emph{aug}-cc-pVDZ.dat" "b/static/data/fluo/cyanoacetylene_CCSDTQ_\\emph{aug}-cc-pVDZ.dat" new file mode 100644 index 00000000..8c3d6b35 --- /dev/null +++ "b/static/data/fluo/cyanoacetylene_CCSDTQ_\\emph{aug}-cc-pVDZ.dat" @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : CCSDTQ,\emph{aug}-cc-pVDZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A'' _ 3.60 _ _ false diff --git a/static/data/fluo/cyanoacetylene_CCSDT_6-31+G(d).dat b/static/data/fluo/cyanoacetylene_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..9077710a --- /dev/null +++ b/static/data/fluo/cyanoacetylene_CCSDT_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# 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_fluo %T1 f is unsafe + 1 1 A_1 1 1 A'' _ 3.72 _ _ false diff --git "a/static/data/fluo/cyanoacetylene_CCSDT_\\emph{aug}-cc-pVDZ.dat" "b/static/data/fluo/cyanoacetylene_CCSDT_\\emph{aug}-cc-pVDZ.dat" new file mode 100644 index 00000000..d4ceaf4d --- /dev/null +++ "b/static/data/fluo/cyanoacetylene_CCSDT_\\emph{aug}-cc-pVDZ.dat" @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : CCSDT,\emph{aug}-cc-pVDZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A'' _ 3.62 _ _ false diff --git "a/static/data/fluo/cyanoacetylene_CCSDT_\\emph{aug}-cc-pVTZ.dat" "b/static/data/fluo/cyanoacetylene_CCSDT_\\emph{aug}-cc-pVTZ.dat" new file mode 100644 index 00000000..90b6a474 --- /dev/null +++ "b/static/data/fluo/cyanoacetylene_CCSDT_\\emph{aug}-cc-pVTZ.dat" @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : CCSDT,\emph{aug}-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A'' _ 3.56 _ _ false diff --git a/static/data/fluo/cyanoacetylene_FCI_6-31+G(d).dat b/static/data/fluo/cyanoacetylene_FCI_6-31+G(d).dat new file mode 100644 index 00000000..d9d61fb8 --- /dev/null +++ b/static/data/fluo/cyanoacetylene_FCI_6-31+G(d).dat @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# 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_fluo %T1 f is unsafe + 1 1 A_1 1 1 A'' _ 3.67 _ _ false diff --git "a/static/data/fluo/cyanoacetylene_FCI_\\emph{aug}-cc-pVDZ.dat" "b/static/data/fluo/cyanoacetylene_FCI_\\emph{aug}-cc-pVDZ.dat" new file mode 100644 index 00000000..d786cd69 --- /dev/null +++ "b/static/data/fluo/cyanoacetylene_FCI_\\emph{aug}-cc-pVDZ.dat" @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : FCI,\emph{aug}-cc-pVDZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A'' _ 3.59 _ _ false diff --git "a/static/data/fluo/cyanoacetylene_NEVPT2_\\emph{aug}-cc-pVTZ.dat" "b/static/data/fluo/cyanoacetylene_NEVPT2_\\emph{aug}-cc-pVTZ.dat" new file mode 100644 index 00000000..2c32f8dc --- /dev/null +++ "b/static/data/fluo/cyanoacetylene_NEVPT2_\\emph{aug}-cc-pVTZ.dat" @@ -0,0 +1,11 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : NEVPT2,\emph{aug}-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A'' _ 3.50 _ _ false