From 11e9cbe38c8b3ea488e3c3fd8f478c8f2452e39b Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Sun, 17 Nov 2019 16:36:36 +0100 Subject: [PATCH] Add fluorescence data for formaldehyde --- static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat | 11 +++++++++++ static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat | 11 +++++++++++ static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat | 11 +++++++++++ static/data/fluo/formaldehyde_Exp.$^a$_Litt..dat | 10 ++++++++++ static/data/fluo/formaldehyde_Th.$^b$_Litt..dat | 10 ++++++++++ static/data/fluo/formaldehyde_Th.$^c$_Litt..dat | 10 ++++++++++ static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat | 11 +++++++++++ static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat | 11 +++++++++++ 8 files changed, 85 insertions(+) create mode 100644 static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat create mode 100644 static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat create mode 100644 static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat create mode 100644 static/data/fluo/formaldehyde_Exp.$^a$_Litt..dat create mode 100644 static/data/fluo/formaldehyde_Th.$^b$_Litt..dat create mode 100644 static/data/fluo/formaldehyde_Th.$^c$_Litt..dat create mode 100644 static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat create mode 100644 static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat diff --git a/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0833624a --- /dev/null +++ b/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : Fluores cence energies of the formaldehyde 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'' 2.84 diff --git a/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..dac14d59 --- /dev/null +++ b/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : Fluores cence energies of the formaldehyde 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'' 2.86 diff --git a/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6b1801c2 --- /dev/null +++ b/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : Fluores cence energies of the formaldehyde 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'' 2.82 diff --git a/static/data/fluo/formaldehyde_Exp.$^a$_Litt..dat b/static/data/fluo/formaldehyde_Exp.$^a$_Litt..dat new file mode 100644 index 00000000..e3aa8596 --- /dev/null +++ b/static/data/fluo/formaldehyde_Exp.$^a$_Litt..dat @@ -0,0 +1,10 @@ +# Molecule : Formaldehyde +# Comment : Fluores cence energies of the formaldehyde molecule +# code : MRCC +# method : Exp.$^a$,Litt. +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Spin Number Symm Spin Number Symm E_fluo diff --git a/static/data/fluo/formaldehyde_Th.$^b$_Litt..dat b/static/data/fluo/formaldehyde_Th.$^b$_Litt..dat new file mode 100644 index 00000000..9701c878 --- /dev/null +++ b/static/data/fluo/formaldehyde_Th.$^b$_Litt..dat @@ -0,0 +1,10 @@ +# Molecule : Formaldehyde +# Comment : Fluores cence energies of the formaldehyde molecule +# code : MRCC +# method : Th.$^b$,Litt. +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Spin Number Symm Spin Number Symm E_fluo diff --git a/static/data/fluo/formaldehyde_Th.$^c$_Litt..dat b/static/data/fluo/formaldehyde_Th.$^c$_Litt..dat new file mode 100644 index 00000000..a55731f5 --- /dev/null +++ b/static/data/fluo/formaldehyde_Th.$^c$_Litt..dat @@ -0,0 +1,10 @@ +# Molecule : Formaldehyde +# Comment : Fluores cence energies of the formaldehyde molecule +# code : MRCC +# method : Th.$^c$,Litt. +# geom : +# DOI : 10.1021/acs.jctc.8b00406 + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Spin Number Symm Spin Number Symm E_fluo diff --git a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..ea7572d7 --- /dev/null +++ b/static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : Fluores cence energies of the formaldehyde 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'' 2.86 diff --git a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6a92d3b1 --- /dev/null +++ b/static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Formaldehyde +# Comment : Fluores cence energies of the formaldehyde 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'' 2.8