From 07ae4c67e2fa48d06bfab6228a975116b61b48a7 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Wed, 13 Nov 2019 17:07:32 +0100 Subject: [PATCH] Add acetylene files --- static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat | 15 +++++++++++++++ static/data/abs/acetylene_CCSDTQ_aug-cc-pVDZ.dat | 15 +++++++++++++++ static/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat | 14 ++++++++++++++ static/data/abs/acetylene_exFCI_aug-cc-pVDZ.dat | 15 +++++++++++++++ static/data/abs/acetylene_exFCI_aug-cc-pVTZ.dat | 15 +++++++++++++++ static/data/abs/acetylene_exp.dat | 15 +++++++++++++++ static/data/fluo/acetylene_CC3_aug-cc-pVTZ.dat | 12 ++++++++++++ static/data/fluo/acetylene_CCSDTQ_aug-cc-pVDZ.dat | 12 ++++++++++++ static/data/fluo/acetylene_CCSDT_aug-cc-pVTZ.dat | 12 ++++++++++++ static/data/fluo/acetylene_exFCI_aug-cc-pVDZ.dat | 12 ++++++++++++ static/data/fluo/acetylene_exFCI_aug-cc-pVTZ.dat | 12 ++++++++++++ 11 files changed, 149 insertions(+) create mode 100644 static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/acetylene_CCSDTQ_aug-cc-pVDZ.dat create mode 100644 static/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat create mode 100644 static/data/abs/acetylene_exFCI_aug-cc-pVDZ.dat create mode 100644 static/data/abs/acetylene_exFCI_aug-cc-pVTZ.dat create mode 100644 static/data/abs/acetylene_exp.dat create mode 100644 static/data/fluo/acetylene_CC3_aug-cc-pVTZ.dat create mode 100644 static/data/fluo/acetylene_CCSDTQ_aug-cc-pVDZ.dat create mode 100644 static/data/fluo/acetylene_CCSDT_aug-cc-pVTZ.dat create mode 100644 static/data/fluo/acetylene_exFCI_aug-cc-pVDZ.dat create mode 100644 static/data/fluo/acetylene_exFCI_aug-cc-pVTZ.dat diff --git a/static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6f658706 --- /dev/null +++ b/static/data/abs/acetylene_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : Absorption energies of the acetylene 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 \Sigma_u^- 7.09 + 1 1 A_1 1 1 \Delta_u 7.42 + 1 1 A_1 1 3 \Sigma_u^+ 5.5 + 1 1 A_1 1 3 \Delta_u 6.4 + 1 1 A_1 1 3 \Sigma_u^- 7.07 diff --git a/static/data/abs/acetylene_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/acetylene_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..c45598c9 --- /dev/null +++ b/static/data/abs/acetylene_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : Absorption energies of the acetylene 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 \Sigma_u^- 7.21 + 1 1 A_1 1 1 \Delta_u 7.52 + 1 1 A_1 1 3 \Sigma_u^+ 5.5 + 1 1 A_1 1 3 \Delta_u 6.46 + 1 1 A_1 1 3 \Sigma_u^- 7.14 diff --git a/static/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..dfc9f6a6 --- /dev/null +++ b/static/data/abs/acetylene_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Acetylene +# Comment : Absorption energies of the acetylene 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 \Sigma_u^- 7.09 + 1 1 A_1 1 1 \Delta_u 7.43 + 1 1 A_1 1 3 \Sigma_u^+ 5.51 + 1 1 A_1 1 3 \Delta_u 6.39 diff --git a/static/data/abs/acetylene_exFCI_aug-cc-pVDZ.dat b/static/data/abs/acetylene_exFCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..20905000 --- /dev/null +++ b/static/data/abs/acetylene_exFCI_aug-cc-pVDZ.dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : Absorption energies of the acetylene 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 \Sigma_u^- 7.2 + 1 1 A_1 1 1 \Delta_u 7.51 + 1 1 A_1 1 3 \Sigma_u^+ 5.5 + 1 1 A_1 1 3 \Delta_u 6.46 + 1 1 A_1 1 3 \Sigma_u^- 7.14 diff --git a/static/data/abs/acetylene_exFCI_aug-cc-pVTZ.dat b/static/data/abs/acetylene_exFCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a3100b27 --- /dev/null +++ b/static/data/abs/acetylene_exFCI_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : Absorption energies of the acetylene 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 \Sigma_u^- 7.1 + 1 1 A_1 1 1 \Delta_u 7.44 + 1 1 A_1 1 3 \Sigma_u^+ 5.53 + 1 1 A_1 1 3 \Delta_u 6.4 + 1 1 A_1 1 3 \Sigma_u^- 7.08 diff --git a/static/data/abs/acetylene_exp.dat b/static/data/abs/acetylene_exp.dat new file mode 100644 index 00000000..d2fcbf09 --- /dev/null +++ b/static/data/abs/acetylene_exp.dat @@ -0,0 +1,15 @@ +# Molecule : Acetylene +# Comment : Absorption energies of the acetylene 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 \Sigma_u^- 7.1 + 1 1 A_1 1 1 \Delta_u 7.2 + 1 1 A_1 1 3 \Sigma_u^+ 5.2 + 1 1 A_1 1 3 \Delta_u 6.0 + 1 1 A_1 1 3 \Sigma_u^- 7.1 diff --git a/static/data/fluo/acetylene_CC3_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c3d8d3c2 --- /dev/null +++ b/static/data/fluo/acetylene_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : Fluorescence energies of the acetylene molecule +# code : Dalton +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Spin Number Symm Spin Number Symm E_fluo + 1 1 A_1 1 1 A_u 3.64 + 1 1 A_1 1 1 A_2 3.84 diff --git a/static/data/fluo/acetylene_CCSDTQ_aug-cc-pVDZ.dat b/static/data/fluo/acetylene_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..641eb266 --- /dev/null +++ b/static/data/fluo/acetylene_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : Fluorescence energies of the acetylene molecule +# code : MRCC +# method : CCSDTQ,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Spin Number Symm Spin Number Symm E_fluo + 1 1 A_1 1 1 A_u 3.7 + 1 1 A_1 1 1 A_2 3.93 diff --git a/static/data/fluo/acetylene_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f28f147a --- /dev/null +++ b/static/data/fluo/acetylene_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : Fluorescence energies of the acetylene molecule +# code : MRCC +# method : CCSDT,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Spin Number Symm Spin Number Symm E_fluo + 1 1 A_1 1 1 A_u 3.66 + 1 1 A_1 1 1 A_2 3.86 diff --git a/static/data/fluo/acetylene_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/acetylene_exFCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..c22f02cb --- /dev/null +++ b/static/data/fluo/acetylene_exFCI_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : Fluorescence energies of the acetylene molecule +# code : MRCC +# method : exFCI,aug-cc-pVDZ +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Spin Number Symm Spin Number Symm E_fluo + 1 1 A_1 1 1 A_u 3.71 + 1 1 A_1 1 1 A_2 3.93 diff --git a/static/data/fluo/acetylene_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/acetylene_exFCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..908f1fbd --- /dev/null +++ b/static/data/fluo/acetylene_exFCI_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acetylene +# Comment : Fluorescence energies of the acetylene molecule +# code : MRCC +# method : exFCI,aug-cc-pVTZ +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Spin Number Symm Spin Number Symm E_fluo + 1 1 A_1 1 1 A_u 3.64 + 1 1 A_1 1 1 A_2 3.85