From ed38488c260c458f5bb956f0ebd882ae8d532296 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Sat, 18 Jan 2020 17:50:44 +0100 Subject: [PATCH] Fix excitation for nitrosomethane --- static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitrosomethane_CC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat | 2 +- static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat | 2 +- static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat | 2 +- static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat | 2 +- static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat | 2 +- static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitrosomethane_CIS(D-infty)_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitrosomethane_STEOM_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitrosomethane_TBE(FC).dat | 2 +- static/data/abs/nitrosomethane_TBE_cbs.dat | 2 +- static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat | 2 +- static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat | 2 +- 21 files changed, 21 insertions(+), 21 deletions(-) diff --git a/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat index fb59c1ca..632b8271 100644 --- a/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_ADC(2)_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.88 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s/3p) 5.86 _ _ false + 1 1 A_1 2 1 A' (\mathrm{R};n \rightarrow 3s/3p) 5.86 _ _ false 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.03 _ _ false 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false diff --git a/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat index d1c8881e..b9a4acba 100644 --- a/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_ADC(3)_aug-cc-pVTZ.dat @@ -10,6 +10,6 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.72 _ _ false 1 1 A_1 1 1 A' (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)3.00 _ _ true - 1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s/3p) 6.48 _ _ false + 1 1 A_1 2 1 A' (\mathrm{R};n \rightarrow 3s/3p) 6.48 _ _ false 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 0.84 _ _ false 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 _ _ false diff --git a/static/data/abs/nitrosomethane_CC(3)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CC(3)_aug-cc-pVTZ.dat index 3866947b..0c424fc4 100644 --- a/static/data/abs/nitrosomethane_CC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CC(3)_aug-cc-pVTZ.dat @@ -9,4 +9,4 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s/3p) 6.33 _ _ false + 1 1 A_1 2 1 A' (\mathrm{R};n \rightarrow 3s/3p) 6.33 _ _ false diff --git a/static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat index 57e4fc5a..7d8109d9 100644 --- a/static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CC2_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s/3p) 5.84 _ _ false + 1 1 A_1 2 1 A' (\mathrm{R};n \rightarrow 3s/3p) 5.84 _ _ false 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.12 _ _ false 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.74 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat index 8b89b17b..14968a7f 100644 --- a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVDZ.dat @@ -10,6 +10,6 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.00 _ _ false 1 1 A_1 1 1 A' (n,n \rightarrow \pi^\star,\pi^\star) 5.75 _ _ true - 1 1 A_1 1 1 A' (n \rightarrow 3s/3p) 6.20 _ _ false + 1 1 A_1 2 1 A' (n \rightarrow 3s/3p) 6.20 _ _ false 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.13 _ _ false 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.54 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat index c3a8c785..0d693076 100644 --- a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVQZ.dat @@ -10,6 +10,6 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.96 _ _ false 1 1 A_1 1 1 A' (n,n \rightarrow \pi^\star,\pi^\star) 5.74 _ _ true - 1 1 A_1 1 1 A' (n \rightarrow 3s/3p) 6.35 _ _ false + 1 1 A_1 2 1 A' (n \rightarrow 3s/3p) 6.35 _ _ false 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.15 _ _ false 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.52 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat index 7bad2e2d..c5e9f744 100644 --- a/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CC3(FC)_aug-cc-pVTZ.dat @@ -10,6 +10,6 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.96 _ _ false 1 1 A_1 1 1 A' (n,n \rightarrow \pi^\star,\pi^\star) 5.76 _ _ true - 1 1 A_1 1 1 A' (n \rightarrow 3s/3p) 6.31 _ _ false + 1 1 A_1 2 1 A' (n \rightarrow 3s/3p) 6.31 _ _ false 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.14 _ _ false 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.51 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat index 4b2fd5d2..f212a17d 100644 --- a/static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/nitrosomethane_CC3(Full)_aug-cc-pVQZ.dat @@ -10,6 +10,6 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.96 _ _ false 1 1 A_1 1 1 A' (n,n \rightarrow \pi^\star,\pi^\star) 5.73 _ _ true - 1 1 A_1 1 1 A' (n \rightarrow 3s/3p) 6.36 _ _ false + 1 1 A_1 2 1 A' (n \rightarrow 3s/3p) 6.36 _ _ false 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.14 _ _ false 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.52 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat index 882a48d0..e91b102a 100644 --- a/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat @@ -10,6 +10,6 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.0 _ _ false 1 1 A_1 1 1 A' (n,n \rightarrow \pi^\star,\pi^\star) 5.75 _ _ true - 1 1 A_1 1 1 A' (n \rightarrow 3s/3p) 6.2 _ _ false + 1 1 A_1 2 1 A' (n \rightarrow 3s/3p) 6.2 _ _ false 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.13 _ _ false 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.54 _ _ false diff --git a/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat index 6e53fae8..44c7ebdf 100644 --- a/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat @@ -10,6 +10,6 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.96 _ _ false 1 1 A_1 1 1 A' (n,n \rightarrow \pi^\star,\pi^\star) 5.76 _ _ true - 1 1 A_1 1 1 A' (n \rightarrow 3s/3p) 6.31 _ _ false + 1 1 A_1 2 1 A' (n \rightarrow 3s/3p) 6.31 _ _ false 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.14 _ _ false 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.51 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat index 822a2c0d..fec22209 100644 --- a/static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CCSDT-3_aug-cc-pVTZ.dat @@ -10,4 +10,4 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false 1 1 A_1 1 1 A' (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)6.02 _ _ true - 1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s/3p) 6.38 _ _ false + 1 1 A_1 2 1 A' (\mathrm{R};n \rightarrow 3s/3p) 6.38 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat index 4f1691f3..71e98ecb 100644 --- a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat @@ -10,6 +10,6 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.98 _ _ false 1 1 A_1 1 1 A' (n,n \rightarrow \pi^\star,\pi^\star) 5.26 _ _ true - 1 1 A_1 1 1 A' (n \rightarrow 3s/3p) 6.19 _ _ false + 1 1 A_1 2 1 A' (n \rightarrow 3s/3p) 6.19 _ _ false 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.12 _ _ false 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.54 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat index 1f468974..4ab0f2d6 100644 --- a/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat @@ -10,5 +10,5 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.95 _ _ false 1 1 A_1 1 1 A' (n,n \rightarrow \pi^\star,\pi^\star) 5.29 _ _ true - 1 1 A_1 1 1 A' (n \rightarrow 3s/3p) 6.3 _ _ false + 1 1 A_1 2 1 A' (n \rightarrow 3s/3p) 6.3 _ _ false 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.13 _ _ false diff --git a/static/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat index 9c8cea78..5a38f9f7 100644 --- a/static/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CCSD_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s/3p) 6.43 _ _ false + 1 1 A_1 2 1 A' (\mathrm{R};n \rightarrow 3s/3p) 6.43 _ _ false 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.11 _ _ false 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.43 _ _ false diff --git a/static/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat index 59980b01..df8f128d 100644 --- a/static/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CIS(D)_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 2.03 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s/3p) 5.89 _ _ false + 1 1 A_1 2 1 A' (\mathrm{R};n \rightarrow 3s/3p) 5.89 _ _ false 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.18 _ _ false 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 _ _ false diff --git a/static/data/abs/nitrosomethane_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_CIS(D-infty)_aug-cc-pVTZ.dat index ac430bbd..56c3c138 100644 --- a/static/data/abs/nitrosomethane_CIS(D-infty)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_CIS(D-infty)_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.88 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s/3p) 5.86 _ _ false + 1 1 A_1 2 1 A' (\mathrm{R};n \rightarrow 3s/3p) 5.86 _ _ false 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.03 _ _ false 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false diff --git a/static/data/abs/nitrosomethane_STEOM_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_STEOM_aug-cc-pVTZ.dat index 3b1463f8..ecc5aa07 100644 --- a/static/data/abs/nitrosomethane_STEOM_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_STEOM_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.80 _ _ false - 1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s/3p) 6.51 _ _ false + 1 1 A_1 2 1 A' (\mathrm{R};n \rightarrow 3s/3p) 6.51 _ _ false 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 0.99 _ _ false 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 _ _ false diff --git a/static/data/abs/nitrosomethane_TBE(FC).dat b/static/data/abs/nitrosomethane_TBE(FC).dat index e29dd1d6..7208ca52 100644 --- a/static/data/abs/nitrosomethane_TBE(FC).dat +++ b/static/data/abs/nitrosomethane_TBE(FC).dat @@ -10,6 +10,6 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.96 93.0 0.0 false 1 1 A_1 1 1 A' (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)4.72 2.5 0.0 true - 1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s/3p) 6.40 90.8 0.006 false + 1 1 A_1 2 1 A' (\mathrm{R};n \rightarrow 3s/3p) 6.40 90.8 0.006 false 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.16 98.4 _ false 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 98.9 _ false diff --git a/static/data/abs/nitrosomethane_TBE_cbs.dat b/static/data/abs/nitrosomethane_TBE_cbs.dat index ccbb8b85..2b21ce2a 100644 --- a/static/data/abs/nitrosomethane_TBE_cbs.dat +++ b/static/data/abs/nitrosomethane_TBE_cbs.dat @@ -10,6 +10,6 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.95 93.0 0.0 false 1 1 A_1 1 1 A' (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)4.69 2.5 0.0 true - 1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s/3p) 6.42 90.8 0.006 false + 1 1 A_1 2 1 A' (\mathrm{R};n \rightarrow 3s/3p) 6.42 90.8 0.006 false 1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.16 98.4 _ false 1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 98.9 _ false diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat index bc1913fb..5c95b2c5 100644 --- a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat @@ -10,6 +10,6 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 1.99 _ _ false 1 1 A_1 1 1 A' (n,n \rightarrow \pi^\star,\pi^\star) 4.81 _ _ true - 1 1 A_1 1 1 A' (n \rightarrow 3s/3p) 6.29 _ _ false + 1 1 A_1 2 1 A' (n \rightarrow 3s/3p) 6.29 _ _ false 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.15 _ _ false 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.56 _ _ false diff --git a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat index e04c1a38..3621b582 100644 --- a/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat @@ -10,6 +10,6 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.0 _ _ false 1 1 A_1 1 1 A' (n,n \rightarrow \pi^\star,\pi^\star) 4.72 _ _ true - 1 1 A_1 1 1 A' (n \rightarrow 3s/3p) 6.4 _ _ false + 1 1 A_1 2 1 A' (n \rightarrow 3s/3p) 6.4 _ _ false 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.16 _ _ false 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.6 _ _ false