From 2a261ad9786cf6b9548c2b815f1ac961a8e0d566 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Mon, 7 Oct 2019 17:51:12 +0200 Subject: [PATCH] Add ammonia abs data --- 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_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 +++++++++++++++ static/data/abs/ammonia_exp.dat | 14 ++++++++++++++ 13 files changed, 191 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_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 create mode 100644 static/data/abs/ammonia_exp.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..bdd3d290 --- /dev/null +++ b/static/data/abs/ammonia_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : Absorption energies of the ammonia molecule +# code : Dalton +# method : CC3,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############ +# Spin Number Symm Spin Number Symm E_abs + 1 1 A_1 1 1 A_2 6.46 + 1 1 A_1 1 1 E 8.06 + 1 1 A_1 1 2 A_1 9.66 + 1 1 A_1 1 2 A_2 10.40 + 1 1 A_1 3 1 A_3 6.18 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..85d47b88 --- /dev/null +++ b/static/data/abs/ammonia_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : Absorption energies of the ammonia molecule +# code : Dalton +# method : CC3,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############ +# Spin Number Symm Spin Number Symm E_abs + 1 1 A_1 1 1 A_2 6.61 + 1 1 A_1 1 1 E 8.18 + 1 1 A_1 1 2 A_1 9.11 + 1 1 A_1 1 2 A_2 9.77 + 1 1 A_1 3 1 A_2 6.33 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..d9977bf1 --- /dev/null +++ b/static/data/abs/ammonia_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : Absorption energies of the ammonia molecule +# code : Dalton +# method : CC3,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############ +# Spin Number Symm Spin Number Symm E_abs + 1 1 A_1 1 1 A_2 6.57 + 1 1 A_1 1 1 E 8.15 + 1 1 A_1 1 2 A_1 9.32 + 1 1 A_1 1 2 A_2 9.95 + 1 1 A_1 3 1 A_2 6.29 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..7e4aecbb --- /dev/null +++ b/static/data/abs/ammonia_CCSDTQP_aug-cc-pVDZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : Absorption energies of the ammonia molecule +# code : MRCC +# method : CCSDTQP,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############ +# Spin Number Symm Spin Number Symm E_abs + 1 1 A_1 1 1 A_2 6.48 + 1 1 A_1 1 1 E 8.08 + 1 1 A_1 1 2 A_1 9.68 + 1 1 A_1 1 2 A_2 10.41 + 1 1 A_1 3 1 A_2 6.19 \ No newline at end of file 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..0f32318e --- /dev/null +++ b/static/data/abs/ammonia_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : Absorption energies of the ammonia molecule +# code : MRCC +# method : CCSDTQ,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############ +# Spin Number Symm Spin Number Symm E_abs + 1 1 A_1 1 1 A_2 6.48 + 1 1 A_1 1 1 E 8.08 + 1 1 A_1 1 2 A_1 9.68 + 1 1 A_1 1 2 A_2 10.41 + 1 1 A_1 3 1 A_2 6.19 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..73eb4104 --- /dev/null +++ b/static/data/abs/ammonia_CCSDTQ_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Ammonia +# Comment : Absorption energies of the ammonia molecule +# code : MRCC +# method : CCSDTQ,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############ +# Spin Number Symm Spin Number Symm E_abs + 1 1 A_1 1 1 A_2 6.59 + 1 1 A_1 1 1 E 8.16 + 1 1 A_1 3 1 A_2 6.30 \ No newline at end of file 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..315e8108 --- /dev/null +++ b/static/data/abs/ammonia_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : Absorption energies of the ammonia molecule +# code : MRCC +# method : CCSDT,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############ +# Spin Number Symm Spin Number Symm E_abs + 1 1 A_1 1 1 A_2 6.46 + 1 1 A_1 1 1 E 8.06 + 1 1 A_1 1 2 A_1 9.66 + 1 1 A_1 1 2 A_2 10.39 + 1 1 A_1 3 1 A_2 6.18 \ No newline at end of file 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..969fd129 --- /dev/null +++ b/static/data/abs/ammonia_CCSDT_aug-cc-pVQZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : Absorption energies of the ammonia molecule +# code : MRCC +# method : CCSDT,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############ +# Spin Number Symm Spin Number Symm E_abs + 1 1 A_1 1 1 A_2 6.61 + 1 1 A_1 1 1 E 8.17 + 1 1 A_1 1 2 A_1 9.10 + 1 1 A_1 1 2 A_2 9.77 + 1 1 A_1 3 1 A_2 6.33 \ No newline at end of file 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..3c27a9cf --- /dev/null +++ b/static/data/abs/ammonia_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : Absorption energies of the ammonia molecule +# code : MRCC +# method : CCSDT,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############ +# Spin Number Symm Spin Number Symm E_abs + 1 1 A_1 1 1 A_2 6.57 + 1 1 A_1 1 1 E 8.14 + 1 1 A_1 1 2 A_1 9.31 + 1 1 A_1 1 2 A_2 9.94 + 1 1 A_1 3 1 A_2 6.29 \ No newline at end of file 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..9128eedf --- /dev/null +++ b/static/data/abs/ammonia_exFCI_aug-cc-pVDZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : Absorption energies of the ammonia molecule +# code : MRCC +# method : exFCI,aug-cc-pVDZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############ +# Spin Number Symm Spin Number Symm E_abs + 1 1 A_1 1 1 A_2 6.48 + 1 1 A_1 1 1 E 8.08 + 1 1 A_1 1 2 A_1 9.68 + 1 1 A_1 1 2 A_2 10.41 + 1 1 A_1 3 1 A_2 6.19 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..a2d3e4bb --- /dev/null +++ b/static/data/abs/ammonia_exFCI_aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Ammonia +# Comment : Absorption energies of the ammonia molecule +# code : MRCC +# method : exFCI,aug-cc-pVQZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############ +# Spin Number Symm Spin Number Symm E_abs + 1 1 A_1 1 1 A_2 6.64 + 1 1 A_1 1 1 E 8.22 + 1 1 A_1 1 2 A_1 9.14 + 1 1 A_1 3 1 A_2 6.35 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..84e9a95b --- /dev/null +++ b/static/data/abs/ammonia_exFCI_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Ammonia +# Comment : Absorption energies of the ammonia molecule +# code : MRCC +# method : exFCI,aug-cc-pVTZ +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############ +# Spin Number Symm Spin Number Symm E_abs + 1 1 A_1 1 1 A_2 6.59 + 1 1 A_1 1 1 E 8.16 + 1 1 A_1 1 2 A_1 9.33 + 1 1 A_1 1 2 A_2 9.96 + 1 1 A_1 3 1 A_2 6.31 \ No newline at end of file diff --git a/static/data/abs/ammonia_exp.dat b/static/data/abs/ammonia_exp.dat new file mode 100644 index 00000000..78a4dfa5 --- /dev/null +++ b/static/data/abs/ammonia_exp.dat @@ -0,0 +1,14 @@ +# Molecule : Ammonia +# Comment : Absorption energies of the ammonia molecule from experimental datas +# code : experimental +# method : experimental +# geom : experimental +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############ +# Spin Number Symm Spin Number Symm E_abs + 1 1 A_1 1 1 A_2 6.38 + 1 1 A_1 1 1 E 7.90 + 1 1 A_1 1 2 A_1 8.14 + 1 1 A_1 3 1 A_2 6.02 \ No newline at end of file