the question about quantum number

[fanjiaping]

    I have obtained the molecularEnergySpectrum.  A part of content as below:
           # Line 31 in data set 0
  2.000000e-01  -1.013910e+00
  8.000000e-01  -1.013910e+00

# Line 32 in data set 0
  2.000000e-01  -2.222022e-01
  8.000000e-01  -2.222022e-01

# Line 33 in data set 0
  2.000000e-01   2.435497e+00
  8.000000e-01   2.435497e+00

# Line 34 in data set 0
  2.000000e-01   3.346397e+00
  8.000000e-01   3.346397e+00

# Line 35 in data set 0
  2.000000e-01   3.420903e+00
  8.000000e-01   3.420903e+00

# Line 36 in data set 0
  2.000000e-01   3.620254e+00
  8.000000e-01   3.620254e+00
Does it mean the quantum number of LUMO and HOMO are 33 and 32,respectively?

[Anders Blom]

No. I think you got this output by right-clicking the plot. That doesn't give populations, only the data used to generate the actual plot. If you want populations, click Export in the Result Viewer instead. The populations will be in the third column (first is the level number, second the energy).

[fanjiaping]

thank you! I got the result again!
31  -1.013910e+00   2.000000e+00
   32  -2.222022e-01   1.999630e+00
   33   2.435497e+00   2.435170e-41
   34   3.346397e+00   1.213685e-56
   35   3.420903e+00   6.799111e-58
   36   3.620254e+00   3.044473e-61
   37   4.125264e+00   9.993783e-70
Does it mean the quantum number of LUMO and HOMO are 33 and 32,respectively?

[zh]

Yes, you are right.

[fanjiaping]

thank you !