From 8034c12340644daacddd1d03b41fafe50aaf1d02 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Tue, 7 Jan 2020 13:47:27 +0100 Subject: [PATCH] Add ammonia CC3 supporting --- static/data/abs/ammonia_CC3_aug-cc-pV5Z(Full).dat | 15 +++++++++++++++ static/data/abs/ammonia_CC3_aug-cc-pVDZ(FC).dat | 15 +++++++++++++++ static/data/abs/ammonia_CC3_aug-cc-pVQZ(FC).dat | 15 +++++++++++++++ static/data/abs/ammonia_CC3_aug-cc-pVQZ(Full).dat | 15 +++++++++++++++ static/data/abs/ammonia_CC3_aug-cc-pVTZ(FC).dat | 15 +++++++++++++++ .../data/abs/ammonia_CC3_d-aug-cc-pV5Z(Full).dat | 15 +++++++++++++++ static/data/abs/ammonia_CC3_d-aug-cc-pVQZ(FC).dat | 15 +++++++++++++++ .../data/abs/ammonia_CC3_d-aug-cc-pVQZ(Full).dat | 15 +++++++++++++++ static/data/abs/ammonia_CC3_d-aug-cc-pVTZ(FC).dat | 15 +++++++++++++++ static/data/abs/ammonia_CC3_t-aug-cc-pVQZ(FC).dat | 15 +++++++++++++++ .../data/abs/ammonia_CC3_t-aug-cc-pVQZ(Full).dat | 15 +++++++++++++++ 11 files changed, 165 insertions(+) create mode 100644 static/data/abs/ammonia_CC3_aug-cc-pV5Z(Full).dat create mode 100644 static/data/abs/ammonia_CC3_aug-cc-pVDZ(FC).dat create mode 100644 static/data/abs/ammonia_CC3_aug-cc-pVQZ(FC).dat create mode 100644 static/data/abs/ammonia_CC3_aug-cc-pVQZ(Full).dat create mode 100644 static/data/abs/ammonia_CC3_aug-cc-pVTZ(FC).dat create mode 100644 static/data/abs/ammonia_CC3_d-aug-cc-pV5Z(Full).dat create mode 100644 static/data/abs/ammonia_CC3_d-aug-cc-pVQZ(FC).dat create mode 100644 static/data/abs/ammonia_CC3_d-aug-cc-pVQZ(Full).dat create mode 100644 static/data/abs/ammonia_CC3_d-aug-cc-pVTZ(FC).dat create mode 100644 static/data/abs/ammonia_CC3_t-aug-cc-pVQZ(FC).dat create mode 100644 static/data/abs/ammonia_CC3_t-aug-cc-pVQZ(Full).dat diff --git a/static/data/abs/ammonia_CC3_aug-cc-pV5Z(Full).dat b/static/data/abs/ammonia_CC3_aug-cc-pV5Z(Full).dat new file mode 100644 index 00000000..1e5211cd --- /dev/null +++ b/static/data/abs/ammonia_CC3_aug-cc-pV5Z(Full).dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : +# method : CC3,aug-cc-pV5Z(Full) +# 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 3s) 6.63 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.18 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 8.91 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.61 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.35 _ _ false diff --git a/static/data/abs/ammonia_CC3_aug-cc-pVDZ(FC).dat b/static/data/abs/ammonia_CC3_aug-cc-pVDZ(FC).dat new file mode 100644 index 00000000..537b8cf3 --- /dev/null +++ b/static/data/abs/ammonia_CC3_aug-cc-pVDZ(FC).dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : +# method : CC3,aug-cc-pVDZ(FC) +# 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 3s) 6.46 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.06 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 9.66 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 10.40 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.18 _ _ false diff --git a/static/data/abs/ammonia_CC3_aug-cc-pVQZ(FC).dat b/static/data/abs/ammonia_CC3_aug-cc-pVQZ(FC).dat new file mode 100644 index 00000000..6ed563be --- /dev/null +++ b/static/data/abs/ammonia_CC3_aug-cc-pVQZ(FC).dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : +# method : CC3,aug-cc-pVQZ(FC) +# 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 3s) 6.61 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.18 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 9.11 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.77 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.33 _ _ false diff --git a/static/data/abs/ammonia_CC3_aug-cc-pVQZ(Full).dat b/static/data/abs/ammonia_CC3_aug-cc-pVQZ(Full).dat new file mode 100644 index 00000000..952f5adf --- /dev/null +++ b/static/data/abs/ammonia_CC3_aug-cc-pVQZ(Full).dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : +# method : CC3,aug-cc-pVQZ(Full) +# 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 3s) 6.61 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.18 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 9.11 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.77 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.34 _ _ false diff --git a/static/data/abs/ammonia_CC3_aug-cc-pVTZ(FC).dat b/static/data/abs/ammonia_CC3_aug-cc-pVTZ(FC).dat new file mode 100644 index 00000000..d2780eea --- /dev/null +++ b/static/data/abs/ammonia_CC3_aug-cc-pVTZ(FC).dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : +# method : CC3,aug-cc-pVTZ(FC) +# 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 3s) 6.57 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.15 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 9.32 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.95 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.29 _ _ false diff --git a/static/data/abs/ammonia_CC3_d-aug-cc-pV5Z(Full).dat b/static/data/abs/ammonia_CC3_d-aug-cc-pV5Z(Full).dat new file mode 100644 index 00000000..6d498b6c --- /dev/null +++ b/static/data/abs/ammonia_CC3_d-aug-cc-pV5Z(Full).dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : +# method : CC3,d-aug-cc-pV5Z(Full) +# 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 3s) 6.63 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.17 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 8.62 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.18 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.35 _ _ false diff --git a/static/data/abs/ammonia_CC3_d-aug-cc-pVQZ(FC).dat b/static/data/abs/ammonia_CC3_d-aug-cc-pVQZ(FC).dat new file mode 100644 index 00000000..dfd34b26 --- /dev/null +++ b/static/data/abs/ammonia_CC3_d-aug-cc-pVQZ(FC).dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : +# method : CC3,d-aug-cc-pVQZ(FC) +# 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 3s) 6.61 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.16 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 8.61 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.16 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.33 _ _ false diff --git a/static/data/abs/ammonia_CC3_d-aug-cc-pVQZ(Full).dat b/static/data/abs/ammonia_CC3_d-aug-cc-pVQZ(Full).dat new file mode 100644 index 00000000..c88d3505 --- /dev/null +++ b/static/data/abs/ammonia_CC3_d-aug-cc-pVQZ(Full).dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : +# method : CC3,d-aug-cc-pVQZ(Full) +# 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 3s) 6.61 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.16 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 8.61 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.17 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.34 _ _ false diff --git a/static/data/abs/ammonia_CC3_d-aug-cc-pVTZ(FC).dat b/static/data/abs/ammonia_CC3_d-aug-cc-pVTZ(FC).dat new file mode 100644 index 00000000..5a6c6608 --- /dev/null +++ b/static/data/abs/ammonia_CC3_d-aug-cc-pVTZ(FC).dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : +# method : CC3,d-aug-cc-pVTZ(FC) +# 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 3s) 6.57 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.12 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 8.56 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.12 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.29 _ _ false diff --git a/static/data/abs/ammonia_CC3_t-aug-cc-pVQZ(FC).dat b/static/data/abs/ammonia_CC3_t-aug-cc-pVQZ(FC).dat new file mode 100644 index 00000000..21d1fd94 --- /dev/null +++ b/static/data/abs/ammonia_CC3_t-aug-cc-pVQZ(FC).dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : +# method : CC3,t-aug-cc-pVQZ(FC) +# 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 3s) 6.61 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.16 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 8.60 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.15 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.33 _ _ false diff --git a/static/data/abs/ammonia_CC3_t-aug-cc-pVQZ(Full).dat b/static/data/abs/ammonia_CC3_t-aug-cc-pVQZ(Full).dat new file mode 100644 index 00000000..e2248127 --- /dev/null +++ b/static/data/abs/ammonia_CC3_t-aug-cc-pVQZ(Full).dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : +# code : +# method : CC3,t-aug-cc-pVQZ(Full) +# 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 3s) 6.61 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.16 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 8.60 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.16 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.34 _ _ false