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标题: molpro计算旋轨耦合的输出文件中，旋轨耦合百分比如何看 [打印本页]

作者
Author: yangjiajia 时间: 2021-6-18 16:27
标题: molpro计算旋轨耦合的输出文件中，旋轨耦合百分比如何看
如题。请问怎么看旋轨耦合后各个态主要是由哪个标量态得来的。占百分比为多少呢
Total
Nr Sym  State Sym Spin / Nr.    1       2       3       4       5       6       7       8

  1  1    1 1  |0 0>       100.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00%
  2  1    2 1  |0 0>       0.00% 0.15% 12.95% 0.01% 86.89% 0.00% 0.00% 0.00%
  3  1    1 2  |1 1>+       0.00% 41.73% 51.86% 0.10% 6.31% 0.00% 0.00% 0.00%
  4  1    1 3  |1 1>-       0.00% 29.93% 20.68% 45.76% 3.62% 0.00% 0.00% 0.00%
  5  1    1 4  |1 0>       0.00% 28.18% 14.52% 54.12% 3.18% 0.00% 0.00% 0.00%
  6  2    1 1  |1 1>+       0.00% 0.00% 0.00% 0.00% 0.00% 62.82% 33.72% 0.05%
  7  2    1 3  |1 0>       0.00% 0.00% 0.00% 0.00% 0.00% 20.29% 29.94% 48.03%
  8  2    1 4  |1 1>-       0.00% 0.00% 0.00% 0.00% 0.00% 16.86% 28.30% 51.82%
  9  2    1 2  |0 0>       0.00% 0.00% 0.00% 0.00% 0.00% 0.03% 8.04% 0.10%
10  3    1 1  |1 1>-       0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00%
11  3    1 2  |1 0>       0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00%
12  3    1 4  |1 1>+       0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00%
13  3    1 3  |0 0>       0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00%
14  4    1 1  |1 0>       0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00%
15  4    1 2  |1 1>-       0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00%
16  4    1 3  |1 1>+       0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00%
17  4    1 4  |0 0>       0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00%

Total
Nr Sym  State Sym Spin / Nr.    9    10    11    12    13    14    15    16

  1  1    1 1  |0 0>       0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00%
  2  1    2 1  |0 0>       0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00%
  3  1    1 2  |1 1>+       0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00%
  4  1    1 3  |1 1>-       0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00%
  5  1    1 4  |1 0>       0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00%
  6  2    1 1  |1 1>+       3.40% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00%
  7  2    1 3  |1 0>       1.74% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00%
  8  2    1 4  |1 1>-       3.02% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00%
  9  2    1 2  |0 0>       91.83% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00% 0.00%
10  3    1 1  |1 1>-       0.00% 69.09% 9.86% 20.33% 0.72% 0.00% 0.00% 0.00%
11  3    1 2  |1 0>       0.00% 29.75% 38.20% 31.52% 0.53% 0.00% 0.00% 0.00%
12  3    1 4  |1 1>+       0.00% 0.60% 36.53% 42.16% 20.70% 0.00% 0.00% 0.00%
13  3    1 3  |0 0>       0.00% 0.56% 15.41% 5.99% 78.04% 0.00% 0.00% 0.00%
14  4    1 1  |1 0>       0.00% 0.00% 0.00% 0.00% 0.00% 70.08% 7.11% 22.23%
15  4    1 2  |1 1>-       0.00% 0.00% 0.00% 0.00% 0.00% 27.69% 39.73% 31.45%
16  4    1 3  |1 1>+       0.00% 0.00% 0.00% 0.00% 0.00% 1.76% 38.99% 42.78%
17  4    1 4  |0 0>       0.00% 0.00% 0.00% 0.00% 0.00% 0.46% 14.17% 3.54%

Total
Nr Sym  State Sym Spin / Nr.    17

  1  1    1 1  |0 0>       0.00%
  2  1    2 1  |0 0>       0.00%
  3  1    1 2  |1 1>+       0.00%
  4  1    1 3  |1 1>-       0.00%
  5  1    1 4  |1 0>       0.00%
  6  2    1 1  |1 1>+       0.00%
  7  2    1 3  |1 0>       0.00%
  8  2    1 4  |1 1>-       0.00%
  9  2    1 2  |0 0>       0.00%
10  3    1 1  |1 1>-       0.00%
11  3    1 2  |1 0>       0.00%
12  3    1 4  |1 1>+       0.00%
13  3    1 3  |0 0>       0.00%
14  4    1 1  |1 0>       0.58%
15  4    1 2  |1 1>-       1.12%
16  4    1 3  |1 1>+       16.48%
17  4    1 4  |0 0>       81.82%

作者
Author: bingjlu 时间: 2025-9-27 17:37
这不都列出来了

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