QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: fanjiaping on August 23, 2011, 14:32

Title: the question about quantum number
Post by: fanjiaping on August 23, 2011, 14:32

    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?

Title: Re: the question about quantum number
Post by: Anders Blom on August 23, 2011, 17:41

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).

Title: Re: the question about quantum number
Post by: fanjiaping on August 24, 2011, 02:36

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?

Title: Re: the question about quantum number
Post by: zh on August 24, 2011, 09:03

Yes, you are right.

Title: Re: the question about quantum number
Post by: fanjiaping on August 24, 2011, 10:33

thank you !