From 02d948ea759576e1592593d9b0a415c840a7e60f Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Tue, 17 Dec 2019 12:49:13 +0100 Subject: [PATCH] Add ammonia --- static/data/abs/ammonia_CC3_aug-cc-pVDZ.dat | 15 +++++++++++++++ static/data/abs/ammonia_CC3_aug-cc-pVQZ.dat | 15 +++++++++++++++ static/data/abs/ammonia_CC3_aug-cc-pVTZ.dat | 15 +++++++++++++++ static/data/abs/ammonia_CCSDTQP_aug-cc-pVDZ.dat | 15 +++++++++++++++ static/data/abs/ammonia_CCSDTQ_aug-cc-pVDZ.dat | 15 +++++++++++++++ static/data/abs/ammonia_CCSDTQ_aug-cc-pVTZ.dat | 13 +++++++++++++ static/data/abs/ammonia_CCSDT_aug-cc-pVDZ.dat | 15 +++++++++++++++ static/data/abs/ammonia_CCSDT_aug-cc-pVQZ.dat | 15 +++++++++++++++ static/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat | 15 +++++++++++++++ static/data/abs/ammonia_Exp.$^g$_Litt..dat | 14 ++++++++++++++ static/data/abs/ammonia_Exp.$^h$_Litt..dat | 13 +++++++++++++ static/data/abs/ammonia_Th.$^i$_Litt..dat | 14 ++++++++++++++ static/data/abs/ammonia_exFCI_aug-cc-pVDZ.dat | 15 +++++++++++++++ static/data/abs/ammonia_exFCI_aug-cc-pVQZ.dat | 14 ++++++++++++++ static/data/abs/ammonia_exFCI_aug-cc-pVTZ.dat | 15 +++++++++++++++ 15 files changed, 218 insertions(+) create mode 100644 static/data/abs/ammonia_CC3_aug-cc-pVDZ.dat create mode 100644 static/data/abs/ammonia_CC3_aug-cc-pVQZ.dat create mode 100644 static/data/abs/ammonia_CC3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/ammonia_CCSDTQP_aug-cc-pVDZ.dat create mode 100644 static/data/abs/ammonia_CCSDTQ_aug-cc-pVDZ.dat create mode 100644 static/data/abs/ammonia_CCSDTQ_aug-cc-pVTZ.dat create mode 100644 static/data/abs/ammonia_CCSDT_aug-cc-pVDZ.dat create mode 100644 static/data/abs/ammonia_CCSDT_aug-cc-pVQZ.dat create mode 100644 static/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat create mode 100644 static/data/abs/ammonia_Exp.$^g$_Litt..dat create mode 100644 static/data/abs/ammonia_Exp.$^h$_Litt..dat create mode 100644 static/data/abs/ammonia_Th.$^i$_Litt..dat create mode 100644 static/data/abs/ammonia_exFCI_aug-cc-pVDZ.dat create mode 100644 static/data/abs/ammonia_exFCI_aug-cc-pVQZ.dat create mode 100644 static/data/abs/ammonia_exFCI_aug-cc-pVTZ.dat diff --git a/static/data/abs/ammonia_CC3_aug-cc-pVDZ.dat b/static/data/abs/ammonia_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..89a03d1b --- /dev/null +++ b/static/data/abs/ammonia_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# 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 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) 10.4 _ _ 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.dat b/static/data/abs/ammonia_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..b91bb55a --- /dev/null +++ b/static/data/abs/ammonia_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# 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 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-pVTZ.dat b/static/data/abs/ammonia_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..48548ca0 --- /dev/null +++ b/static/data/abs/ammonia_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# 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 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_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/ammonia_CCSDTQP_aug-cc-pVDZ.dat new file mode 100644 index 00000000..8165e6e6 --- /dev/null +++ b/static/data/abs/ammonia_CCSDTQP_aug-cc-pVDZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# 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 A_2 (n \rightarrow 3s) 6.48 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.08 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 9.68 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 10.41 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.19 _ _ false diff --git a/static/data/abs/ammonia_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/ammonia_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..0cebf4d4 --- /dev/null +++ b/static/data/abs/ammonia_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# 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 3s) 6.48 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.08 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 9.68 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 10.41 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.19 _ _ false diff --git a/static/data/abs/ammonia_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CCSDTQ_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3245c1b1 --- /dev/null +++ b/static/data/abs/ammonia_CCSDTQ_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Ammonia +# 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 A_2 (n \rightarrow 3s) 6.59 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.16 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.3 _ _ false diff --git a/static/data/abs/ammonia_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/ammonia_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..81b7a702 --- /dev/null +++ b/static/data/abs/ammonia_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# 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 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) 10.39 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.18 _ _ false diff --git a/static/data/abs/ammonia_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/ammonia_CCSDT_aug-cc-pVQZ.dat new file mode 100644 index 00000000..efb3c906 --- /dev/null +++ b/static/data/abs/ammonia_CCSDT_aug-cc-pVQZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# 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 A_2 (n \rightarrow 3s) 6.61 _ _ 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) 9.1 _ _ 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_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..affbd1f4 --- /dev/null +++ b/static/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# 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 3s) 6.57 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.14 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 9.31 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.94 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.29 _ _ false diff --git a/static/data/abs/ammonia_Exp.$^g$_Litt..dat b/static/data/abs/ammonia_Exp.$^g$_Litt..dat new file mode 100644 index 00000000..a0b7db52 --- /dev/null +++ b/static/data/abs/ammonia_Exp.$^g$_Litt..dat @@ -0,0 +1,14 @@ +# Molecule : Ammonia +# Comment : +# code : +# method : Exp.$^g$,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 3s) 6.38 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 7.9 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 8.14 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.02 _ _ true diff --git a/static/data/abs/ammonia_Exp.$^h$_Litt..dat b/static/data/abs/ammonia_Exp.$^h$_Litt..dat new file mode 100644 index 00000000..6a586092 --- /dev/null +++ b/static/data/abs/ammonia_Exp.$^h$_Litt..dat @@ -0,0 +1,13 @@ +# Molecule : Ammonia +# Comment : +# code : +# method : Exp.$^h$,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 3s) 6.39 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 7.93 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 8.26 _ _ false diff --git a/static/data/abs/ammonia_Th.$^i$_Litt..dat b/static/data/abs/ammonia_Th.$^i$_Litt..dat new file mode 100644 index 00000000..25edd03b --- /dev/null +++ b/static/data/abs/ammonia_Th.$^i$_Litt..dat @@ -0,0 +1,14 @@ +# Molecule : Ammonia +# Comment : +# code : +# method : Th.$^i$,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 3s) 6.48 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.02 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 8.5 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.03 _ _ false diff --git a/static/data/abs/ammonia_exFCI_aug-cc-pVDZ.dat b/static/data/abs/ammonia_exFCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..297753bc --- /dev/null +++ b/static/data/abs/ammonia_exFCI_aug-cc-pVDZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# 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 3s) 6.48 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.08 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 9.68 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 10.41 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.19 _ _ false diff --git a/static/data/abs/ammonia_exFCI_aug-cc-pVQZ.dat b/static/data/abs/ammonia_exFCI_aug-cc-pVQZ.dat new file mode 100644 index 00000000..e685c699 --- /dev/null +++ b/static/data/abs/ammonia_exFCI_aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Ammonia +# 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 A_2 (n \rightarrow 3s) 6.64 _ _ false + 1 1 A_1 1 1 E (n \rightarrow 3p) 8.22 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 9.14 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.35 _ _ false diff --git a/static/data/abs/ammonia_exFCI_aug-cc-pVTZ.dat b/static/data/abs/ammonia_exFCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..55f1b15d --- /dev/null +++ b/static/data/abs/ammonia_exFCI_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# 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 3s) 6.59 _ _ 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) 9.33 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.96 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.31 _ _ false