From 83a29add4c033f5181509fbcce64c28125b2b790 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Mon, 18 Nov 2019 11:47:07 +0100 Subject: [PATCH] Add thioformaldehyde data --- .../abs/thioformaldehyde_CC3_aug-cc-pVTZ.dat | 16 ++++++++++++++++ .../abs/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat | 16 ++++++++++++++++ .../abs/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat | 16 ++++++++++++++++ .../abs/thioformaldehyde_exFCI_aug-cc-pVDZ.dat | 16 ++++++++++++++++ .../abs/thioformaldehyde_exFCI_aug-cc-pVTZ.dat | 16 ++++++++++++++++ static/data/abs/thioformaldehyde_exp.dat | 13 +++++++++++++ .../fluo/thioformaldehyde_CC3_aug-cc-pVTZ.dat | 11 +++++++++++ .../fluo/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat | 11 +++++++++++ .../fluo/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat | 11 +++++++++++ .../fluo/thioformaldehyde_exFCI_aug-cc-pVDZ.dat | 11 +++++++++++ .../fluo/thioformaldehyde_exFCI_aug-cc-pVTZ.dat | 11 +++++++++++ 11 files changed, 148 insertions(+) create mode 100644 static/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat create mode 100644 static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat create mode 100644 static/data/abs/thioformaldehyde_exFCI_aug-cc-pVDZ.dat create mode 100644 static/data/abs/thioformaldehyde_exFCI_aug-cc-pVTZ.dat create mode 100644 static/data/abs/thioformaldehyde_exp.dat create mode 100644 static/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ.dat create mode 100644 static/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat create mode 100644 static/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat create mode 100644 static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVDZ.dat create mode 100644 static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVTZ.dat diff --git a/static/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d4db6044 --- /dev/null +++ b/static/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : Absorption energies of the thioformaldehyde 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_2 2.23 + 1 1 A_1 1 1 B_2 5.91 + 1 1 A_1 2 1 A_1 6.48 + 1 1 A_1 1 3 A_2 1.94 + 1 1 A_1 1 3 A_1 3.38 + 1 1 A_1 1 3 B_2 5.72 diff --git a/static/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..33791ed9 --- /dev/null +++ b/static/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : Absorption energies of the thioformaldehyde 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_2 2.26 + 1 1 A_1 1 1 B_2 5.82 + 1 1 A_1 2 1 A_1 6.51 + 1 1 A_1 1 3 A_2 1.96 + 1 1 A_1 1 3 A_1 3.44 + 1 1 A_1 1 3 B_2 5.65 diff --git a/static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6646c441 --- /dev/null +++ b/static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : Absorption energies of the thioformaldehyde 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_2 2.21 + 1 1 A_1 1 1 B_2 5.89 + 1 1 A_1 2 1 A_1 6.47 + 1 1 A_1 1 3 A_2 1.93 + 1 1 A_1 1 3 A_1 3.38 + 1 1 A_1 1 3 B_2 5.71 diff --git a/static/data/abs/thioformaldehyde_exFCI_aug-cc-pVDZ.dat b/static/data/abs/thioformaldehyde_exFCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..ca1c8d91 --- /dev/null +++ b/static/data/abs/thioformaldehyde_exFCI_aug-cc-pVDZ.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : Absorption energies of the thioformaldehyde 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_2 2.26 + 1 1 A_1 1 1 B_2 5.83 + 1 1 A_1 2 1 A_1 6.5 + 1 1 A_1 1 3 A_2 1.97 + 1 1 A_1 1 3 A_1 3.45 + 1 1 A_1 1 3 B_2 5.66 diff --git a/static/data/abs/thioformaldehyde_exFCI_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_exFCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4c1fce6d --- /dev/null +++ b/static/data/abs/thioformaldehyde_exFCI_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : Absorption energies of the thioformaldehyde 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_2 2.22 + 1 1 A_1 1 1 B_2 5.96 + 1 1 A_1 2 1 A_1 6.4 + 1 1 A_1 1 3 A_2 1.94 + 1 1 A_1 1 3 A_1 3.43 + 1 1 A_1 1 3 B_2 5.6 diff --git a/static/data/abs/thioformaldehyde_exp.dat b/static/data/abs/thioformaldehyde_exp.dat new file mode 100644 index 00000000..c89f8927 --- /dev/null +++ b/static/data/abs/thioformaldehyde_exp.dat @@ -0,0 +1,13 @@ +# Molecule : Thioformaldehyde +# Comment : Absorption energies of the thioformaldehyde molecule +# code : experimental +# method : experimental +# geom : experimental +# 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 B_2 5.85 + 1 1 A_1 2 1 A_1 6.2 + 1 1 A_1 1 3 A_1 3.28 diff --git a/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0eb5ef33 --- /dev/null +++ b/static/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : Fluorescence energies of the thioformaldehyde 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_fluo + 1 1 A_1 1 1 A_2 1.97 diff --git a/static/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat b/static/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..04a6e25a --- /dev/null +++ b/static/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : Fluorescence energies of the thioformaldehyde 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_fluo + 1 1 A_1 1 1 A_2 1.98 diff --git a/static/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..88d24a06 --- /dev/null +++ b/static/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : Fluorescence energies of the thioformaldehyde 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_fluo + 1 1 A_1 1 1 A_2 1.98 diff --git a/static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..816c16ab --- /dev/null +++ b/static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : Fluorescence energies of the thioformaldehyde 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_fluo + 1 1 A_1 1 1 A_2 1.98 diff --git a/static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b10678f3 --- /dev/null +++ b/static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : Fluorescence energies of the thioformaldehyde 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_fluo + 1 1 A_1 1 1 A_2 1.95