From e5c5f120e044f2029d56506a046360a949d0558a Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Thu, 27 Feb 2020 12:43:18 +0100 Subject: [PATCH] Fix doublon --- static/data/abs/nitrosomethane_TBE(FC).dat | 15 --------------- .../abs/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat | 2 +- 2 files changed, 1 insertion(+), 16 deletions(-) delete mode 100644 static/data/abs/nitrosomethane_TBE(FC).dat diff --git a/static/data/abs/nitrosomethane_TBE(FC).dat b/static/data/abs/nitrosomethane_TBE(FC).dat deleted file mode 100644 index 3008d1f6..00000000 --- a/static/data/abs/nitrosomethane_TBE(FC).dat +++ /dev/null @@ -1,15 +0,0 @@ -# Molecule : Nitrosomethane -# Comment : -# code : MRCC -# method : TBE(FC),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 93.0 0.0 false - 1 1 A_1 1 1 A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)4.72 2.5 0.0 true - 1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.40 90.8 0.006 false - 1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.16 98.4 _ false - 1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 98.9 _ false diff --git a/static/data/abs/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat index 408c84bd..49aa8dfc 100644 --- a/static/data/abs/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_TBE(FC)_aug-cc-pVTZ.dat @@ -1,6 +1,6 @@ # Molecule : Nitrosomethane # Comment : -# code : +# code : MRCC # method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # DOI : 10.1021/acs.jctc.8b00406