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65519a92b9
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@ -12,7 +12,7 @@
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1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.50 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.53 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.47 _ _ false
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1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.99 _ _ false
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1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.99 _ _ false
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1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.17 _ _ false
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1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.46 _ _ false
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1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.46 _ _ false
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@ -12,7 +12,7 @@
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1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.62 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.45 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.61 _ _ false
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1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 9.02 _ _ false
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1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 9.02 _ _ false
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1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.17 _ _ false
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1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.05 _ _ false
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1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.48 _ _ false
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@ -12,7 +12,7 @@
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1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.56 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.57 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.52 _ _ false
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1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false
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1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false
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1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.32 _ _ false
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1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.54 _ _ false
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1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.59 _ _ false
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@ -12,7 +12,7 @@
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1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.05 _ _ false
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1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.02 _ _ false
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1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.08 _ _ false
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1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.65 _ _ false
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1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.65 _ _ false
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1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.31 _ _ false
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1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.59 _ _ false
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1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false
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@ -12,7 +12,7 @@
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1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.23 _ _ false
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1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.10 _ _ false
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1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.22 _ _ false
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1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.60 _ _ false
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1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.60 _ _ false
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1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.19 _ _ false
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1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.46 _ _ false
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1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false
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@ -12,7 +12,7 @@
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1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.18 _ _ false
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1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.07 _ _ false
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1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.18 _ _ false
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1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.64 _ _ false
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1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.64 _ _ false
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1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.19 _ _ false
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1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.48 _ _ false
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1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false
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1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.22 _ _ false
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1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.05 _ _ false
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1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.20 _ _ false
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1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.44 _ _ false
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1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.44 _ _ false
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1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.19 _ _ false
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1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.30 _ _ false
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1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false
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1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.25 _ _ false
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1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.10 _ _ false
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1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.23 _ _ false
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1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.54 _ _ false
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1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.54 _ _ false
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1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.18 _ _ false
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1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.43 _ _ false
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1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false
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1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.23 _ _ false
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1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.11 _ _ false
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1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.23 _ _ false
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1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.61 _ _ false
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1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.61 _ _ false
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1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.18 _ _ false
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1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.46 _ _ false
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1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false
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1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.25 _ _ false
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1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.08 _ _ false
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1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.22 _ _ false
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1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.47 _ _ false
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1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.47 _ _ false
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1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.18 _ _ false
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1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.31 _ _ false
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1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false
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1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.23 _ _ false
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1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.06 _ _ false
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1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.20 _ _ false
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1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.45 _ _ false
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1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.45 _ _ false
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1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.18 _ _ false
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1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.31 _ _ false
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1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false
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1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.05 _ _ false
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1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.02 _ _ false
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1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.08 _ _ false
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1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.65 _ _ false
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1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.65 _ _ false
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1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.31 _ _ false
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1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.59 _ _ false
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1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false
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1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.18 _ _ false
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1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.07 _ _ false
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1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.18 _ _ false
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1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.64 _ _ false
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1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.64 _ _ false
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1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.19 _ _ false
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1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.48 _ _ false
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1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.18 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.08 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.17 _ _ false
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1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.63 _ _ false
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1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.63 _ _ false
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1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.20 _ _ false
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1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.51 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.21 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.11 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.21 _ _ false
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1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.66 _ _ false
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1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.66 _ _ false
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1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.20 _ _ false
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1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.51 _ _ false
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1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.09 _ _ false
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1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.04 _ _ false
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1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.12 _ _ false
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1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.68 _ _ false
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1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.68 _ _ false
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1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.30 _ _ false
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1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.54 _ _ false
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1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.21 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.11 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.21 _ _ false
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1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.66 _ _ false
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1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.66 _ _ false
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1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.18 _ _ false
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1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.44 _ _ false
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1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.57 _ _ false
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1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.04 _ _ false
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1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.00 _ _ false
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1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.07 _ _ false
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1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.63 _ _ false
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1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.63 _ _ false
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1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.29 _ _ false
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1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.59 _ _ false
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1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false
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1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.16 _ _ false
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1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.07 _ _ false
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1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.16 _ _ false
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1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.61 _ _ false
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1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.61 _ _ false
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1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.17 _ _ false
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1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.49 _ _ false
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1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.56 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.23 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.12 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.21 _ _ false
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1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.65 _ _ false
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1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.65 _ _ false
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1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.28 _ _ false
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1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.67 _ _ false
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1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.56 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.64 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.56 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.16 _ _ false
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1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false
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1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false
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1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.38 _ _ false
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1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.08 _ _ false
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1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.58 _ _ false
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@ -1,23 +0,0 @@
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# Molecule : Formaldehyde
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# Comment :
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# code : MRCC
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# method : CIS(D∞),aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406,true
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 3.92 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.50 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 7.53 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.47 _ _ false
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1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 7.99 _ _ false
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1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.17 _ _ false
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1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.46 _ _ false
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1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.46 _ _ false
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1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.20 _ _ false
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1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 6.39 _ _ false
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1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.41 _ _ false
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1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 7.40 _ _ false
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1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.39 _ _ false
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@ -1,9 +1,9 @@
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# Molecule : Formaldehyde
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# Comment :
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# code : MRCC
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# method : STEOM-CCSD,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406,true
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# code :
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# method : CIS(D∞),aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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@ -12,7 +12,7 @@
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1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.19 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.05 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.18 _ _ false
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1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.68 _ _ false
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1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.68 _ _ false
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1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.08 _ _ false
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1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.54 _ _ false
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1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.23 91.7 0.021 false
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1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.13 92.4 0.037 false
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1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.23 91.9 0.052 false
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1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.67 91.7 _ false
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1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.67 91.7 _ false
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1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.22 90.8 0.001 false
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1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.43 90.4 0.135 false
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1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.58 98.1 _ false
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1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.30 91.7 0.021 false
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1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.14 92.4 0.037 false
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1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.27 91.9 0.052 false
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1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.50 91.7 _ false
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1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.50 91.7 _ false
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1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star)9.21 90.8 0.001 false
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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
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
@ -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
|
@ -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
|
||||
|
@ -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
|
||||
|
@ -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
|
@ -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
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
Loading…
Reference in New Issue
Block a user