From c30cb69997f6ffc3f8cc0e74ead5cae28b207055 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Tue, 17 Dec 2019 14:05:42 +0100 Subject: [PATCH] Add carbon monoxide --- .../abs/carbon_monoxide_CC3_aug-cc-pVDZ.dat | 21 +++++++++++++++++++ .../abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat | 21 +++++++++++++++++++ .../abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat | 21 +++++++++++++++++++ .../carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat | 20 ++++++++++++++++++ .../carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat | 20 ++++++++++++++++++ .../carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat | 20 ++++++++++++++++++ .../abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat | 20 ++++++++++++++++++ .../abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat | 20 ++++++++++++++++++ .../abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat | 20 ++++++++++++++++++ .../abs/carbon_monoxide_exFCI_aug-cc-pVDZ.dat | 21 +++++++++++++++++++ .../abs/carbon_monoxide_exFCI_aug-cc-pVQZ.dat | 20 ++++++++++++++++++ .../abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat | 21 +++++++++++++++++++ static/data/abs/carbon_monoxide_exp.dat | 21 +++++++++++++++++++ 13 files changed, 266 insertions(+) create mode 100644 static/data/abs/carbon_monoxide_CC3_aug-cc-pVDZ.dat create mode 100644 static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat create mode 100644 static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat create mode 100644 static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat create mode 100644 static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat create mode 100644 static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat create mode 100644 static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat create mode 100644 static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat create mode 100644 static/data/abs/carbon_monoxide_exFCI_aug-cc-pVDZ.dat create mode 100644 static/data/abs/carbon_monoxide_exFCI_aug-cc-pVQZ.dat create mode 100644 static/data/abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat create mode 100644 static/data/abs/carbon_monoxide_exp.dat diff --git a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..f753e561 --- /dev/null +++ b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# 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 \Pi (n \rightarrow \pi^\star) 8.57 _ _ false + 1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 10.12 _ _ false + 1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.23 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.92 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.48 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.74 _ _ false + 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.45 _ _ false + 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.37 _ _ false + 1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.89 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.39 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..235b4559 --- /dev/null +++ b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# Comment : +# code : +# method : CC3,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 \Pi (n \rightarrow \pi^\star) 8.47 _ _ false + 1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.99 _ _ false + 1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.12 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.9 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.46 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.63 _ _ false + 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.3 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.48 _ _ false + 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.31 _ _ false + 1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.82 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.44 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9a94c081 --- /dev/null +++ b/static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# 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 \Pi (n \rightarrow \pi^\star) 8.49 _ _ false + 1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.99 _ _ false + 1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.12 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.49 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.69 _ _ false + 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.3 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.45 _ _ false + 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.3 _ _ false + 1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.82 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.45 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat new file mode 100644 index 00000000..762c9c36 --- /dev/null +++ b/static/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat @@ -0,0 +1,20 @@ +# Molecule : Carbon monoxide +# Comment : +# code : +# method : CCSDTQP,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 \Pi (n \rightarrow \pi^\star) 8.56 _ _ false + 1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 10.06 _ _ false + 1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.17 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.92 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.51 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.75 _ _ false + 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.28 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.44 _ _ false + 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.34 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.41 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..f35bea2d --- /dev/null +++ b/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,20 @@ +# Molecule : Carbon monoxide +# Comment : +# code : +# method : CCSDTQ,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 \Pi (n \rightarrow \pi^\star) 8.56 _ _ false + 1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 10.06 _ _ false + 1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.17 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.93 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.51 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.76 _ _ false + 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.29 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.44 _ _ false + 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.34 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.42 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0535b4e1 --- /dev/null +++ b/static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Carbon monoxide +# Comment : +# code : +# method : CCSDTQ,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 \Pi (n \rightarrow \pi^\star) 8.48 _ _ false + 1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.93 _ _ false + 1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.07 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.96 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.72 _ _ false + 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.28 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.44 _ _ false + 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.26 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.48 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..79cf0f8d --- /dev/null +++ b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,20 @@ +# Molecule : Carbon monoxide +# 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 \Pi (n \rightarrow \pi^\star) 8.57 _ _ false + 1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 10.06 _ _ false + 1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.18 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.77 _ _ false + 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.3 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.43 _ _ false + 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.33 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.42 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat new file mode 100644 index 00000000..9ba1806c --- /dev/null +++ b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat @@ -0,0 +1,20 @@ +# Molecule : Carbon monoxide +# Comment : +# code : +# method : CCSDT,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 \Pi (n \rightarrow \pi^\star) 8.48 _ _ false + 1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.94 _ _ false + 1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.07 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.95 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.51 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.69 _ _ false + 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.3 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.45 _ _ false + 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.26 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.49 _ _ false diff --git a/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..da6dbe09 --- /dev/null +++ b/static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Carbon monoxide +# 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 \Pi (n \rightarrow \pi^\star) 8.49 _ _ false + 1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.94 _ _ false + 1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.08 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.99 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.54 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.74 _ _ false + 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.3 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.42 _ _ false + 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.26 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.5 _ _ false diff --git a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..44a23e12 --- /dev/null +++ b/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVDZ.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# Comment : +# code : +# method : exFCI,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 \Pi (n \rightarrow \pi^\star) 8.57 _ _ false + 1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 10.05 _ _ false + 1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.16 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.76 _ _ false + 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.29 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.46 _ _ false + 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.33 _ _ false + 1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.83 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.41 _ _ false diff --git a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVQZ.dat new file mode 100644 index 00000000..ec8aa51d --- /dev/null +++ b/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVQZ.dat @@ -0,0 +1,20 @@ +# Molecule : Carbon monoxide +# Comment : +# code : +# method : exFCI,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 \Pi (n \rightarrow \pi^\star) 8.5 _ _ false + 1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.99 _ _ false + 1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.11 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.96 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.53 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.7 _ _ false + 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.29 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.49 _ _ false + 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.29 _ _ false + 1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.78 _ _ false diff --git a/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1c099b0d --- /dev/null +++ b/static/data/abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# Comment : +# code : +# method : exFCI,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 \Pi (n \rightarrow \pi^\star) 8.49 _ _ false + 1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.92 _ _ false + 1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.06 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.95 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.52 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.72 _ _ false + 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.28 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.45 _ _ false + 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.27 _ _ false + 1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.8 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.47 _ _ false diff --git a/static/data/abs/carbon_monoxide_exp.dat b/static/data/abs/carbon_monoxide_exp.dat new file mode 100644 index 00000000..32fadba9 --- /dev/null +++ b/static/data/abs/carbon_monoxide_exp.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# 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 \Pi (n \rightarrow \pi^\star) 8.51 _ _ false + 1 1 A_1 1 1 \Sigma^- (\pi \rightarrow \pi^\star) 9.88 _ _ false + 1 1 A_1 1 1 \Delta (\pi \rightarrow \pi^\star) 10.23 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.78 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.4 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.53 _ _ false + 1 1 A_1 1 3 \Pi (n \rightarrow \pi^\star) 6.32 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\pi \rightarrow \pi^\star) 8.51 _ _ false + 1 1 A_1 1 3 \Delta (\pi \rightarrow \pi^\star) 9.36 _ _ false + 1 1 A_1 1 3 \Sigma^- (\pi \rightarrow \pi^\star) 9.88 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{R}) 10.4 _ _ false