From 98f751b4301445b0304a0fa40f9e5e2f488257dd Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Wed, 13 Nov 2019 20:04:35 +0100 Subject: [PATCH] Add ethylene data --- static/data/abs/ethylene_CC3_aug-cc-pVTZ.dat | 16 ++++++++++++++++ static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat | 16 ++++++++++++++++ static/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat | 16 ++++++++++++++++ static/data/abs/ethylene_exFCI_aug-cc-pVDZ.dat | 16 ++++++++++++++++ static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat | 13 +++++++++++++ static/data/abs/ethylene_exp..dat | 16 ++++++++++++++++ 6 files changed, 93 insertions(+) create mode 100644 static/data/abs/ethylene_CC3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat create mode 100644 static/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat create mode 100644 static/data/abs/ethylene_exFCI_aug-cc-pVDZ.dat create mode 100644 static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat create mode 100644 static/data/abs/ethylene_exp..dat diff --git a/static/data/abs/ethylene_CC3_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f2aa1530 --- /dev/null +++ b/static/data/abs/ethylene_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : Absorption energies of the ethylene 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 B_{3u} 7.35 + 1 1 A_1 1 1 B_{1u} 7.91 + 1 1 A_1 1 1 B_{1g} 8.03 + 1 1 A_1 1 3 B_{1u} 4.53 + 1 1 A_1 1 3 B_{3u} 7.24 + 1 1 A_1 1 3 B_{1g} 7.98 diff --git a/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..98df5563 --- /dev/null +++ b/static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : Absorption energies of the ethylene molecule +# code : +# 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 B_{3u} 7.3 + 1 1 A_1 1 1 B_{1u} 7.93 + 1 1 A_1 1 1 B_{1g} 7.99 + 1 1 A_1 1 3 B_{1u} 4.54 + 1 1 A_1 1 3 B_{3u} 7.18 + 1 1 A_1 1 3 B_{1g} 7.94 diff --git a/static/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..053d1d47 --- /dev/null +++ b/static/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : Absorption energies of the ethylene molecule +# code : +# 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 B_{3u} 7.37 + 1 1 A_1 1 1 B_{1u} 7.92 + 1 1 A_1 1 1 B_{1g} 8.04 + 1 1 A_1 1 3 B_{1u} 4.53 + 1 1 A_1 1 3 B_{3u} 7.25 + 1 1 A_1 1 3 B_{1g} 7.99 diff --git a/static/data/abs/ethylene_exFCI_aug-cc-pVDZ.dat b/static/data/abs/ethylene_exFCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..4bc0831a --- /dev/null +++ b/static/data/abs/ethylene_exFCI_aug-cc-pVDZ.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : Absorption energies of the ethylene molecule +# code : +# 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 B_{3u} 7.31 + 1 1 A_1 1 1 B_{1u} 7.93 + 1 1 A_1 1 1 B_{1g} 8.0 + 1 1 A_1 1 3 B_{1u} 4.55 + 1 1 A_1 1 3 B_{3u} 7.16 + 1 1 A_1 1 3 B_{1g} 7.93 diff --git a/static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat b/static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..44559da2 --- /dev/null +++ b/static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Ethylene +# Comment : Absorption energies of the ethylene molecule +# code : +# 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 B_{3u} 7.4 + 1 1 A_1 1 1 B_{1g} 8.07 + 1 1 A_1 1 3 B_{1u} 4.54 diff --git a/static/data/abs/ethylene_exp..dat b/static/data/abs/ethylene_exp..dat new file mode 100644 index 00000000..1014a3ff --- /dev/null +++ b/static/data/abs/ethylene_exp..dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : Absorption energies of the ethylene molecule +# 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 B_{3u} 7.11 + 1 1 A_1 1 1 B_{1u} 7.6 + 1 1 A_1 1 1 B_{1g} 7.8 + 1 1 A_1 1 3 B_{1u} 4.36 + 1 1 A_1 1 3 B_{3u} 6.98 + 1 1 A_1 1 3 B_{1g} 7.79