From ed13c31f36aa846f917e2082286b812a43258bcd Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Tue, 17 Dec 2019 14:29:21 +0100 Subject: [PATCH] Add formaldehyde --- .../data/abs/formaldehyde_CC3_aug-cc-pVDZ.dat | 23 +++++++++++++++++++ .../data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat | 23 +++++++++++++++++++ .../abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat | 23 +++++++++++++++++++ .../abs/formaldehyde_CCSDT_aug-cc-pVDZ.dat | 23 +++++++++++++++++++ .../abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat | 23 +++++++++++++++++++ .../abs/formaldehyde_exFCI_aug-cc-pVDZ.dat | 23 +++++++++++++++++++ .../abs/formaldehyde_exFCI_aug-cc-pVTZ.dat | 23 +++++++++++++++++++ static/data/abs/formaldehyde_exp.dat | 20 ++++++++++++++++ .../fluo/formaldehyde_CC3_aug-cc-pVDZ.dat | 11 +++++++++ .../fluo/formaldehyde_CC3_aug-cc-pVTZ.dat | 11 +++++++++ .../fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat | 11 +++++++++ .../fluo/formaldehyde_CCSDT_aug-cc-pVDZ.dat | 11 +++++++++ .../fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat | 11 +++++++++ .../fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat | 11 +++++++++ .../fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat | 11 +++++++++ 15 files changed, 258 insertions(+) create mode 100644 static/data/abs/formaldehyde_CC3_aug-cc-pVDZ.dat create mode 100644 static/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat create mode 100644 static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ.dat create mode 100644 static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat create mode 100644 static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ.dat create mode 100644 static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ.dat create mode 100644 static/data/abs/formaldehyde_exp.dat create mode 100644 static/data/fluo/formaldehyde_CC3_aug-cc-pVDZ.dat create mode 100644 static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat create mode 100644 static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat create mode 100644 static/data/fluo/formaldehyde_CCSDT_aug-cc-pVDZ.dat create mode 100644 static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat create mode 100644 static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat create mode 100644 static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat diff --git a/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..0f57a7ba --- /dev/null +++ b/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# 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 A_2 (n \rightarrow \pi^\star) 4.0 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.05 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 8.02 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 8.08 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.65 _ _ false + 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.31 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 9.59 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.91 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 3p) 7.84 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3p) 7.97 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.48 _ _ false diff --git a/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6e37e781 --- /dev/null +++ b/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# 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 A_2 (n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.18 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 8.07 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 8.18 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.64 _ _ false + 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.19 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 9.48 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.05 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.03 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 3p) 7.92 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3p) 8.08 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.41 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..0074d504 --- /dev/null +++ b/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# 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 A_2 (n \rightarrow \pi^\star) 4.0 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.09 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 8.04 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 8.12 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.68 _ _ false + 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.3 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 9.54 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.95 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 3p) 7.86 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3p) 8.0 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.48 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..e814ebaa --- /dev/null +++ b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# 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 A_2 (n \rightarrow \pi^\star) 3.99 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.04 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 8.0 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 8.07 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.63 _ _ false + 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.29 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 9.59 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.08 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.9 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 3p) 7.82 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3p) 7.95 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.47 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2c9089e7 --- /dev/null +++ b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# 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 A_2 (n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.16 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 8.07 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 8.16 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.61 _ _ false + 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.17 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 9.49 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.56 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.05 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.02 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 3p) 7.9 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3p) 8.06 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.4 _ _ false diff --git a/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..0ae0db04 --- /dev/null +++ b/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# 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 A_2 (n \rightarrow \pi^\star) 3.99 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.11 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 8.04 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 8.12 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.65 _ _ false + 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.29 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 9.53 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.1 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.95 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 3p) 7.87 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3p) 8.01 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.48 _ _ false diff --git a/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c245acb2 --- /dev/null +++ b/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Formaldehyde +# 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 A_2 (n \rightarrow \pi^\star) 3.98 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.23 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 8.13 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 8.23 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.67 _ _ false + 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.22 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 9.43 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.06 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.06 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 3p) 7.94 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3p) 8.1 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.42 _ _ false diff --git a/static/data/abs/formaldehyde_exp.dat b/static/data/abs/formaldehyde_exp.dat new file mode 100644 index 00000000..47ea70da --- /dev/null +++ b/static/data/abs/formaldehyde_exp.dat @@ -0,0 +1,20 @@ +# Molecule : Formaldehyde +# Comment : +# code : +# method : Exp.$^a$,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 A_2 (n \rightarrow \pi^\star) 4.07 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.11 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.97 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 8.14 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.37 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.5 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.86 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.83 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 3p) 7.79 _ _ false + 1 1 A_1 1 3 A_1 (n \rightarrow 3p) 7.96 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..746eeefa --- /dev/null +++ b/static/data/fluo/formaldehyde_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# 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_fluo %T1 f is unsafe + 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.87 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f30f6e30 --- /dev/null +++ b/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# 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_fluo %T1 f is unsafe + 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..06faa346 --- /dev/null +++ b/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# 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_fluo %T1 f is unsafe + 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..8f5d6f26 --- /dev/null +++ b/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# 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_fluo %T1 f is unsafe + 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a477e11a --- /dev/null +++ b/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# 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_fluo %T1 f is unsafe + 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.82 _ _ false diff --git a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..349488f6 --- /dev/null +++ b/static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# 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_fluo %T1 f is unsafe + 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b6cde940 --- /dev/null +++ b/static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# 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_fluo %T1 f is unsafe + 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.8 _ _ false