From 0aa6f80735c662907dfb55f8f20e6ccf1b158e79 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Mon, 17 Feb 2020 10:12:42 +0100 Subject: [PATCH] Add missing informations --- static/data/abs/streptocyanine-c1_CC3_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/streptocyanine-c1_CC3_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/streptocyanine-c1_exFCI_aug-cc-pVDZ.dat | 4 ++-- static/data/abs/streptocyanine-c1_exFCI_aug-cc-pVTZ.dat | 4 ++-- static/data/abs/water_TBE_CBS.dat | 4 ++-- 7 files changed, 14 insertions(+), 14 deletions(-) diff --git a/static/data/abs/streptocyanine-c1_CC3_aug-cc-pVDZ.dat b/static/data/abs/streptocyanine-c1_CC3_aug-cc-pVDZ.dat index 9e23d032..59dc35a0 100644 --- a/static/data/abs/streptocyanine-c1_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/streptocyanine-c1_CC3_aug-cc-pVDZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : CC3,aug-cc-pVDZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c1_CC3_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_CC3_aug-cc-pVTZ.dat index d149a5db..507bb8dd 100644 --- a/static/data/abs/streptocyanine-c1_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_CC3_aug-cc-pVTZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVDZ.dat index c010f9dd..4d9ee48d 100644 --- a/static/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVDZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : CCSDT,aug-cc-pVDZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVTZ.dat index 6b6f8d0d..0efc076e 100644 --- a/static/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_CCSDT_aug-cc-pVTZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : CCSDT,aug-cc-pVTZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c1_exFCI_aug-cc-pVDZ.dat b/static/data/abs/streptocyanine-c1_exFCI_aug-cc-pVDZ.dat index 59b5b45e..dc0a3d7c 100644 --- a/static/data/abs/streptocyanine-c1_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/streptocyanine-c1_exFCI_aug-cc-pVDZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : exFCI,aug-cc-pVDZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c1_exFCI_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c1_exFCI_aug-cc-pVTZ.dat index 6e79bed1..49180046 100644 --- a/static/data/abs/streptocyanine-c1_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c1_exFCI_aug-cc-pVTZ.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : exFCI,aug-cc-pVTZ -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/water_TBE_CBS.dat b/static/data/abs/water_TBE_CBS.dat index 3fbe253a..c804b1eb 100644 --- a/static/data/abs/water_TBE_CBS.dat +++ b/static/data/abs/water_TBE_CBS.dat @@ -2,8 +2,8 @@ # Comment : # code : # method : TBE -# geom : -# DOI : +# geom : CC3,aug-cc-pVTZ +# DOI : 10.1021/acs.jctc.8b00406 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ##############