diff --git a/static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ.dat index b7ac3cf2..8e815d7f 100644 --- a/static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.50 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.53 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.47 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.99 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.99 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.17 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.46 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.46 _ _ false diff --git a/static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ.dat index e8715c0f..2fd9e320 100644 --- a/static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_ADC(3)_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.62 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.45 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.61 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 9.02 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 9.02 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.17 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.05 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.48 _ _ false diff --git a/static/data/abs/formaldehyde_CC2_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CC2_aug-cc-pVTZ.dat index db865479..76a44386 100644 --- a/static/data/abs/formaldehyde_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CC2_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.56 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.57 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.52 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.32 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.54 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.59 _ _ false diff --git a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat index 5577633b..61454bf6 100644 --- a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.05 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.02 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.08 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.65 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.65 _ _ false 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.31 _ _ false 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.59 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false diff --git a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat index 3041148e..48b05f14 100644 --- a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.23 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.10 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.22 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.60 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.60 _ _ false 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.19 _ _ false 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.46 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false diff --git a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat index 64ca6360..338c8e84 100644 --- a/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.18 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.07 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.18 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.64 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.64 _ _ false 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.19 _ _ false 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.48 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false diff --git a/static/data/abs/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat index 23ab636c..37902085 100644 --- a/static/data/abs/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.22 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.05 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.20 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.44 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.44 _ _ false 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.19 _ _ false 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.30 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false diff --git a/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat index ed409f6d..a502da87 100644 --- a/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.25 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.10 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.23 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.54 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.54 _ _ false 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.18 _ _ false 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.43 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false diff --git a/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat index f4c3f576..8ff1a39d 100644 --- a/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/abs/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.23 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.11 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.23 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.61 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.61 _ _ false 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.18 _ _ false 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.46 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false diff --git a/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat index 57ebd494..043ee6e7 100644 --- a/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.25 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.08 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.22 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.47 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.47 _ _ false 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.18 _ _ false 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.31 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false diff --git a/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat index 9b2eb9fe..bb25d053 100644 --- a/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.23 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.06 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.20 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.45 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.45 _ _ false 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.18 _ _ false 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.31 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false diff --git a/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ.dat index 95ee19e6..8110bf8e 100644 --- a/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ.dat +++ b/static/data/abs/formaldehyde_CC3_aug-cc-pVDZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.05 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.02 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.08 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.65 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.65 _ _ false 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.31 _ _ false 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.59 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false diff --git a/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat index a3f97bad..4bd005fe 100644 --- a/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.18 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.07 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.18 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.64 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.64 _ _ false 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.19 _ _ false 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.48 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat index 00f215cc..7fa65539 100644 --- a/static/data/abs/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat @@ -12,6 +12,6 @@ 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.18 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.08 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.17 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.63 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.63 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.20 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.51 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat index 403e122d..189ee881 100644 --- a/static/data/abs/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -12,6 +12,6 @@ 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.21 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.11 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.21 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.66 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.66 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.20 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.51 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat index c41a16b9..85c99605 100644 --- a/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.09 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.04 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.12 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.68 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.68 _ _ false 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.30 _ _ false 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.54 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat index a622f10c..03f1c7d6 100644 --- a/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.21 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.11 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.21 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.66 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.66 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.18 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.44 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.57 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ.dat index e1b5d9f7..1e494e85 100644 --- a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.04 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.00 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.07 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.63 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.63 _ _ false 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.29 _ _ false 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.59 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false diff --git a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat index 507c22af..d9482f5d 100644 --- a/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.16 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.07 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.16 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.61 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.61 _ _ false 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.17 _ _ false 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.49 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.56 _ _ false diff --git a/static/data/abs/formaldehyde_CCSD_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CCSD_aug-cc-pVTZ.dat index 51e3b0f4..20f44351 100644 --- a/static/data/abs/formaldehyde_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CCSD_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.23 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.12 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.21 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.65 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.65 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.28 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.67 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.56 _ _ false diff --git a/static/data/abs/formaldehyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CIS(D)_aug-cc-pVTZ.dat index 6f711943..b1b33bc9 100644 --- a/static/data/abs/formaldehyde_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.64 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.56 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.16 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.38 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.08 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.58 _ _ false diff --git a/static/data/abs/formaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat deleted file mode 100644 index 1a60e0d9..00000000 --- a/static/data/abs/formaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,23 +0,0 @@ -# Molecule : Formaldehyde -# Comment : -# code : MRCC -# method : CIS(D∞),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true - -# 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_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.92 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.50 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.53 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.47 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.99 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.17 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.46 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.20 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 6.39 _ _ false - 1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.41 _ _ false - 1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.40 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.39 _ _ false diff --git a/static/data/abs/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat index 9cbf7181..3e15ba73 100644 --- a/static/data/abs/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat @@ -1,9 +1,9 @@ # Molecule : Formaldehyde # Comment : -# code : MRCC -# method : STEOM-CCSD,aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true +# code : +# method : CIS(D∞),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 ####################### ####################### ######################################## ############# ####### ################### ############## @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.19 _ _ false 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.05 _ _ false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.18 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.68 _ _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.68 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.08 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.54 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 _ _ false diff --git a/static/data/abs/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat index 4ed9d76d..2ca081dc 100644 --- a/static/data/abs/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.23 91.7 0.021 false 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.13 92.4 0.037 false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.23 91.9 0.052 false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.67 91.7 _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.67 91.7 _ false 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.22 90.8 0.001 false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.43 90.4 0.135 false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.58 98.1 _ false diff --git a/static/data/abs/formaldehyde_TBE_CBS.dat b/static/data/abs/formaldehyde_TBE_CBS.dat index 10dfde95..573137c1 100644 --- a/static/data/abs/formaldehyde_TBE_CBS.dat +++ b/static/data/abs/formaldehyde_TBE_CBS.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.30 91.7 0.021 false 1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.14 92.4 0.037 false 1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.27 91.9 0.052 false - 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.50 91.7 _ false + 1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.50 91.7 _ false 1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.21 90.8 0.001 false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 90.4 0.135 false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.58 98.1 _ false diff --git a/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ.dat b/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ.dat index 2c5fc36f..2de267b7 100644 --- a/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ.dat +++ b/static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.11 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.04 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.12 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.65 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.65 _ _ false 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.29 _ _ false 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.53 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false diff --git a/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ.dat b/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ.dat index 98905702..7b0a78f9 100644 --- a/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ.dat +++ b/static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.23 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.13 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.23 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.67 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.67 _ _ false 1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.22 _ _ false 1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.43 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false diff --git a/static/data/abs/formaldehyde_exp.dat b/static/data/abs/formaldehyde_exp.dat index bf671512..d3ad9f4c 100644 --- a/static/data/abs/formaldehyde_exp.dat +++ b/static/data/abs/formaldehyde_exp.dat @@ -12,7 +12,7 @@ 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.11 _ _ false 1 1 A_1 2 1 B_2 (n \rightarrow 3p) 7.97 _ _ false 1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.14 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.37 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.37 _ _ false 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.50 _ _ false 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.86 _ _ false 1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.83 _ _ false diff --git a/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat index ae95606b..100658d1 100644 --- a/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_ADC(2)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false + 1 1 A_1 1 1 A^{\prime\prime}(\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false diff --git a/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat index f2edf9c5..446c49d6 100644 --- a/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_ADC(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.77 _ _ false + 1 1 A_1 1 1 A^{\prime\prime}(\mathrm{V};n \rightarrow \pi^\star) 2.77 _ _ false diff --git a/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat index 94860920..8d983df6 100644 --- a/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CC2_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.97 _ _ false + 1 1 A_1 1 1 A^{\prime\prime}(\mathrm{V};n \rightarrow \pi^\star) 2.97 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat index 347bdd93..a6c4cb04 100644 --- a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat +++ b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.87 _ _ false + 1 1 A_1 1 1 A^{\prime\prime}(n \rightarrow \pi^\star) 2.87 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat index c01954ed..6859b612 100644 --- a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat +++ b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.85 _ _ false + 1 1 A_1 1 1 A^{\prime\prime}(n \rightarrow \pi^\star) 2.85 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat index c8b9f5ea..3b50dd43 100644 --- a/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime}(n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat index 1c70d734..63b3e190 100644 --- a/static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.85 _ _ false + 1 1 A_1 1 1 A^{\prime\prime}(n \rightarrow \pi^\star) 2.85 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat b/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat index 581152fa..9e947d6a 100644 --- a/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat +++ b/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime}(n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat index 81e1114a..dc20f22b 100644 --- a/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat +++ b/static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime}(n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat index 58562b36..6456cf09 100644 --- a/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat +++ b/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime}(n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat index 26beb93c..1ce63b22 100644 --- a/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat +++ b/static/data/fluo/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime}(n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_CC3_aug-cc-pVDZ.dat index 2aa08a96..c52fac14 100644 --- a/static/data/fluo/formaldehyde_CC3_aug-cc-pVDZ.dat +++ b/static/data/fluo/formaldehyde_CC3_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.87 _ _ false + 1 1 A_1 1 1 A^{\prime\prime}(n \rightarrow \pi^\star) 2.87 _ _ false diff --git a/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat index add7f698..20e1d700 100644 --- a/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime}(n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat index 9c848417..a5d65984 100644 --- a/static/data/fluo/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false + 1 1 A_1 1 1 A^{\prime\prime}(\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat index 64841bbe..9ccad22c 100644 --- a/static/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false + 1 1 A_1 1 1 A^{\prime\prime}(\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat index 388192fe..89dc79fb 100644 --- a/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat +++ b/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.86 _ _ false + 1 1 A_1 1 1 A^{\prime\prime}(n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat index 78b67a1f..2c41890e 100644 --- a/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime}(\mathrm{V};n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVDZ.dat index 94333990..1b809610 100644 --- a/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVDZ.dat +++ b/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_1 1 1 A^{\prime\prime}(n \rightarrow \pi^\star) 2.84 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat index 9446bc88..81da68ad 100644 --- a/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.82 _ _ false + 1 1 A_1 1 1 A^{\prime\prime}(n \rightarrow \pi^\star) 2.82 _ _ false diff --git a/static/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat index 9435d0a7..4b456537 100644 --- a/static/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.93 _ _ false + 1 1 A_1 1 1 A^{\prime\prime}(\mathrm{V};n \rightarrow \pi^\star) 2.93 _ _ false diff --git a/static/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat index 1576fe8e..fec159d6 100644 --- a/static/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CIS(D)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.90 _ _ false + 1 1 A_1 1 1 A^{\prime\prime}(\mathrm{V};n \rightarrow \pi^\star) 2.90 _ _ false diff --git a/static/data/fluo/formaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat deleted file mode 100644 index 4673fb6e..00000000 --- a/static/data/fluo/formaldehyde_CIS(D-infty)_aug-cc-pVTZ.dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Formaldehyde -# Comment : -# code : MRCC -# method : CIS(D∞),aug-cc-pVTZ -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.8b00406,true - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false diff --git a/static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat index 8027ec43..78feaaf0 100644 --- a/static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_CIS(D∞)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false + 1 1 A_1 1 1 A^{\prime\prime}(\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false diff --git a/static/data/fluo/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat index 709d9912..ee930cc8 100644 --- a/static/data/fluo/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.81 _ _ false + 1 1 A_1 1 1 A^{\prime\prime}(\mathrm{V};n \rightarrow \pi^\star) 2.81 _ _ false diff --git a/static/data/fluo/formaldehyde_TBE(FC).dat b/static/data/fluo/formaldehyde_TBE(FC).dat deleted file mode 100644 index 706256af..00000000 --- a/static/data/fluo/formaldehyde_TBE(FC).dat +++ /dev/null @@ -1,11 +0,0 @@ -# Molecule : Formaldehyde -# 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_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.80 87.8 _ false diff --git a/static/data/fluo/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat index cbf1c34b..d637befa 100644 --- a/static/data/fluo/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_TBE(FC)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.80 _ _ false + 1 1 A_1 1 1 A^{\prime\prime}(\mathrm{V};n \rightarrow \pi^\star) 2.80 87.8 _ false diff --git a/static/data/fluo/formaldehyde_TBE_CBS.dat b/static/data/fluo/formaldehyde_TBE_CBS.dat index d68b6885..0b2a157a 100644 --- a/static/data/fluo/formaldehyde_TBE_CBS.dat +++ b/static/data/fluo/formaldehyde_TBE_CBS.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.80 87.8 _ false + 1 1 A_1 1 1 A^{\prime\prime}(\mathrm{V};n \rightarrow \pi^\star) 2.80 87.8 _ false diff --git a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat b/static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat index d9b4e326..e881a660 100644 --- a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat +++ b/static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.86 _ _ false + 1 1 A_1 1 1 A^{\prime\prime}(n \rightarrow \pi^\star) 2.86 _ _ false diff --git a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat b/static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat index f3ffec6f..c8e062de 100644 --- a/static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat +++ b/static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe - 1 1 A_1 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 2.80 _ _ false + 1 1 A_1 1 1 A^{\prime\prime}(n \rightarrow \pi^\star) 2.80 _ _ false