From b8a22cd504da986ab34b716d547945281842ff56 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Mon, 18 Nov 2019 10:42:51 +0100 Subject: [PATCH] Add methanimine data --- static/data/abs/methanimine_CC3_aug-cc-pVTZ.dat | 12 ++++++++++++ static/data/abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat | 12 ++++++++++++ static/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat | 12 ++++++++++++ static/data/abs/methanimine_exFCI_aug-cc-pVDZ.dat | 12 ++++++++++++ static/data/abs/methanimine_exFCI_aug-cc-pVTZ.dat | 12 ++++++++++++ 5 files changed, 60 insertions(+) create mode 100644 static/data/abs/methanimine_CC3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat create mode 100644 static/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat create mode 100644 static/data/abs/methanimine_exFCI_aug-cc-pVDZ.dat create mode 100644 static/data/abs/methanimine_exFCI_aug-cc-pVTZ.dat diff --git a/static/data/abs/methanimine_CC3_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..282ba247 --- /dev/null +++ b/static/data/abs/methanimine_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : Absorption energies of the methanimine 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) +####################### ####################### ############### +# Number Spin Symm Number Spin Symm E_abs + 1 1 A_1 1 1 A'' 5.2 + 1 1 A_1 1 3 A'' 4.61 diff --git a/static/data/abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..d67f8fa1 --- /dev/null +++ b/static/data/abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : Absorption energies of the methanimine 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) +####################### ####################### ############### +# Number Spin Symm Number Spin Symm E_abs + 1 1 A_1 1 1 A'' 5.25 + 1 1 A_1 1 3 A'' 4.63 diff --git a/static/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b3b6d6e3 --- /dev/null +++ b/static/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : Absorption energies of the methanimine 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) +####################### ####################### ############### +# Number Spin Symm Number Spin Symm E_abs + 1 1 A_1 1 1 A'' 5.19 + 1 1 A_1 1 3 A'' 4.61 diff --git a/static/data/abs/methanimine_exFCI_aug-cc-pVDZ.dat b/static/data/abs/methanimine_exFCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..dce85902 --- /dev/null +++ b/static/data/abs/methanimine_exFCI_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : Absorption energies of the methanimine 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) +####################### ####################### ############### +# Number Spin Symm Number Spin Symm E_abs + 1 1 A_1 1 1 A'' 5.25 + 1 1 A_1 1 3 A'' 4.63 diff --git a/static/data/abs/methanimine_exFCI_aug-cc-pVTZ.dat b/static/data/abs/methanimine_exFCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4dc9c649 --- /dev/null +++ b/static/data/abs/methanimine_exFCI_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : Absorption energies of the methanimine 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) +####################### ####################### ############### +# Number Spin Symm Number Spin Symm E_abs + 1 1 A_1 1 1 A'' 5.23 + 1 1 A_1 1 3 A'' 4.65