From 051f014a3c0bdf4972934509da9892f048605ac1 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Thu, 13 Feb 2020 14:00:34 +0100 Subject: [PATCH] Add diacetylene --- .../abs/diacetylene_CASPT2(8,8)_aug-cc-pVDZ.dat | 14 ++++++++++++++ .../abs/diacetylene_CASPT2(8,8)_aug-cc-pVTZ.dat | 14 ++++++++++++++ .../abs/diacetylene_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat | 14 ++++++++++++++ .../abs/diacetylene_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat | 14 ++++++++++++++ .../abs/diacetylene_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat | 14 ++++++++++++++ .../abs/diacetylene_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat | 14 ++++++++++++++ 6 files changed, 84 insertions(+) create mode 100644 static/data/abs/diacetylene_CASPT2(8,8)_aug-cc-pVDZ.dat create mode 100644 static/data/abs/diacetylene_CASPT2(8,8)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/diacetylene_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat create mode 100644 static/data/abs/diacetylene_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/diacetylene_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat create mode 100644 static/data/abs/diacetylene_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat diff --git a/static/data/abs/diacetylene_CASPT2(8,8)_aug-cc-pVDZ.dat b/static/data/abs/diacetylene_CASPT2(8,8)_aug-cc-pVDZ.dat new file mode 100644 index 00000000..bd872220 --- /dev/null +++ b/static/data/abs/diacetylene_CASPT2(8,8)_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# 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_u^- _ 5.56 _ _ false + 1 1 A_1 1 1 \Delta_u _ 5.80 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.12 _ _ false + 1 1 A_1 1 3 \Delta_u _ 4.89 _ _ false diff --git a/static/data/abs/diacetylene_CASPT2(8,8)_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CASPT2(8,8)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4e66f90d --- /dev/null +++ b/static/data/abs/diacetylene_CASPT2(8,8)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# 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_u^- _ 5.43 _ _ false + 1 1 A_1 1 1 \Delta_u _ 5.68 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.11 _ _ false + 1 1 A_1 1 3 \Delta_u _ 4.81 _ _ false diff --git a/static/data/abs/diacetylene_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat b/static/data/abs/diacetylene_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat new file mode 100644 index 00000000..e326f281 --- /dev/null +++ b/static/data/abs/diacetylene_PC-NEVPT2(8,8)_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# 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_u^- _ 5.47 _ _ false + 1 1 A_1 1 1 \Delta_u _ 5.73 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.09 _ _ false + 1 1 A_1 1 3 \Delta_u _ 4.86 _ _ false diff --git a/static/data/abs/diacetylene_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8ff53dd3 --- /dev/null +++ b/static/data/abs/diacetylene_PC-NEVPT2(8,8)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# 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_u^- _ 5.33 _ _ false + 1 1 A_1 1 1 \Delta_u _ 5.61 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.08 _ _ false + 1 1 A_1 1 3 \Delta_u _ 4.78 _ _ false diff --git a/static/data/abs/diacetylene_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat b/static/data/abs/diacetylene_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat new file mode 100644 index 00000000..578f1ed7 --- /dev/null +++ b/static/data/abs/diacetylene_SC-NEVPT2(8,8)_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# 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_u^- _ 5.53 _ _ false + 1 1 A_1 1 1 \Delta_u _ 5.78 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.14 _ _ false + 1 1 A_1 1 3 \Delta_u _ 4.90 _ _ false diff --git a/static/data/abs/diacetylene_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..df85cacd --- /dev/null +++ b/static/data/abs/diacetylene_SC-NEVPT2(8,8)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# 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_u^- _ 5.39 _ _ false + 1 1 A_1 1 1 \Delta_u _ 5.67 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.13 _ _ false + 1 1 A_1 1 3 \Delta_u _ 4.82 _ _ false