From e7847ae678330255bd1a8a0cf6b3acaab6708636 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Thu, 13 Feb 2020 11:58:40 +0100 Subject: [PATCH] Add cyanoacetylene --- .../abs/cyanoacetylene_CASPT2(8,8)_aug-cc-pVDZ.dat | 14 ++++++++++++++ .../abs/cyanoacetylene_CASPT2(8,8)_aug-cc-pVTZ.dat | 14 ++++++++++++++ .../cyanoacetylene_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat | 14 ++++++++++++++ .../cyanoacetylene_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat | 14 ++++++++++++++ .../cyanoacetylene_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat | 14 ++++++++++++++ .../cyanoacetylene_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat | 14 ++++++++++++++ 6 files changed, 84 insertions(+) create mode 100644 static/data/abs/cyanoacetylene_CASPT2(8,8)_aug-cc-pVDZ.dat create mode 100644 static/data/abs/cyanoacetylene_CASPT2(8,8)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyanoacetylene_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat create mode 100644 static/data/abs/cyanoacetylene_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyanoacetylene_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat create mode 100644 static/data/abs/cyanoacetylene_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat diff --git a/static/data/abs/cyanoacetylene_CASPT2(8,8)_aug-cc-pVDZ.dat b/static/data/abs/cyanoacetylene_CASPT2(8,8)_aug-cc-pVDZ.dat new file mode 100644 index 00000000..60fe1fd8 --- /dev/null +++ b/static/data/abs/cyanoacetylene_CASPT2(8,8)_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : CASPT2(8,8),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^- _ 6.00 _ _ false + 1 1 A_1 1 1 \Delta _ 6.26 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 4.47 _ _ false + 1 1 A_1 1 3 \Delta _ 5.30 _ _ false diff --git a/static/data/abs/cyanoacetylene_CASPT2(8,8)_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_CASPT2(8,8)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c2876c39 --- /dev/null +++ b/static/data/abs/cyanoacetylene_CASPT2(8,8)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : CASPT2(8,8),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^- _ 5.86 _ _ false + 1 1 A_1 1 1 \Delta _ 6.13 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 4.45 _ _ false + 1 1 A_1 1 3 \Delta _ 5.21 _ _ false diff --git a/static/data/abs/cyanoacetylene_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat b/static/data/abs/cyanoacetylene_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat new file mode 100644 index 00000000..9c39ffb8 --- /dev/null +++ b/static/data/abs/cyanoacetylene_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : PC-NEVPT2(8,8),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^- _ 5.93 _ _ false + 1 1 A_1 1 1 \Delta _ 6.22 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 4.46 _ _ false + 1 1 A_1 1 3 \Delta _ 5.28 _ _ false diff --git a/static/data/abs/cyanoacetylene_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a9df2e81 --- /dev/null +++ b/static/data/abs/cyanoacetylene_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : PC-NEVPT2(8,8),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_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat b/static/data/abs/cyanoacetylene_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat new file mode 100644 index 00000000..950c99c8 --- /dev/null +++ b/static/data/abs/cyanoacetylene_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : SC-NEVPT2(8,8),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^- _ 5.98 _ _ false + 1 1 A_1 1 1 \Delta _ 6.27 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 4.51 _ _ false + 1 1 A_1 1 3 \Delta _ 5.31 _ _ false diff --git a/static/data/abs/cyanoacetylene_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat b/static/data/abs/cyanoacetylene_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..04a0976a --- /dev/null +++ b/static/data/abs/cyanoacetylene_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoacetylene +# Comment : +# code : +# method : SC-NEVPT2(8,8),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^- _ 5.83 _ _ false + 1 1 A_1 1 1 \Delta _ 6.14 _ _ false + 1 1 A_1 1 3 \Sigma^+ _ 4.49 _ _ false + 1 1 A_1 1 3 \Delta _ 5.23 _ _ false