How can I calculate alpha singly occupied molecular orbital and beta singly occupied molecular orbital from Gaussian? Kindly provide me the input and output details to interpret the matter suitably...
Mr. Bhunia,
There is more then one way to obtain this information.
An input, for example:
#p method/method guess=(alter) stable=opt pop=full test
The output is:
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Alpha Orbitals:
Occupied (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1)
(B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2)
(B1) (A1) (B2) (A2) (A1) (B1) (B2)
Virtual (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2)
(B1) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A1)
(B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (A1) (B2)
(A1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1)
(A1) (B2) (A1) (B2) (A1) (A1) (B2)
Beta Orbitals:
Occupied (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1)
(B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2)
(B1) (A1) (B2) (A2) (A1) (B1) (B2)
Virtual (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2)
(B1) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A1)
(B1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (A1) (B2)
(A1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1)
(A1) (B2) (A1) (B2) (A1) (A1) (B2)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -91.91915 -91.91915 -11.29217 -11.29217 -11.23837
Alpha occ. eigenvalues -- -8.96805 -8.96804 -6.64951 -6.64951 -6.64295
Alpha occ. eigenvalues -- -6.64287 -6.63811 -6.63808 -1.36438 -1.21284
Alpha occ. eigenvalues -- -1.06288 -0.91927 -0.79733 -0.73760 -0.65267
Alpha occ. eigenvalues -- -0.61119 -0.59820 -0.55702 -0.49102 -0.47147
......................
Beta occ. eigenvalues -- -91.91915 -91.91915 -11.29217 -11.29217 -11.23837
Beta occ. eigenvalues -- -8.96805 -8.96804 -6.64951 -6.64951 -6.64295
Beta occ. eigenvalues -- -6.64287 -6.63811 -6.63808 -1.36438 -1.21284
Beta occ. eigenvalues -- -1.06288 -0.91927 -0.79733 -0.73760 -0.65267
Beta occ. eigenvalues -- -0.61119 -0.59820 -0.55702 -0.49102 -0.47147
Beta occ. eigenvalues -- -0.32280 -0.24250
Beta virt. eigenvalues -- 0.08553 0.18757 0.25282 0.27327 0.27973
Beta virt. eigenvalues -- 0.33483 0.36182 0.38820 0.41273 0.42374
Beta virt. eigenvalues -- 0.43994 0.49074 0.51129 0.51133 0.59223
Beta virt. eigenvalues -- 0.61398 0.62747 0.62872 0.74256 0.76612
Beta virt. eigenvalues -- 0.77690 0.78141 0.82389 0.88811 0.97769
Beta virt. eigenvalues -- 1.02599 1.10696 1.15272 1.17037 1.20382
Beta virt. eigenvalues -- 1.40192 1.49172 1.52628 1.70683 5.68137
Beta virt. eigenvalues -- 5.71100 5.79013 5.80237 5.90363 5.93622
Beta virt. eigenvalues -- 8.23495 8.28148 23.79295 23.94484 24.11201
Beta virt. eigenvalues -- 195.96382 196.03811
Alpha Molecular Orbital Coefficients:
1 2 3 4 5
(B2)--O (A1)--O (B2)--O (A1)--O (A1)--O
Eigenvalues -- -91.91915 -91.91915 -11.29217 -11.29217 -11.23837
1 1 H 1S 0.00000 -0.00003 0.00000 0.00002 0.00000
2 2S 0.00000 0.00005 0.00000 -0.00049 0.00000
3 2 S 1S 0.28004 0.28004 -0.00003 -0.00003 0.00000
4 2S 0.47493 0.47493 -0.00008 -0.00008 0.00000
5 3S 0.00720 0.00720 0.00009 0.00005 -0.00001
6 4S -0.00073 -0.00073 0.00006 0.00017 0.00002
.......................
Orbital energies and kinetic energies (alpha):
1 2
1 (B2)--O -91.919150 121.147213
2 (A1)--O -91.919150 121.147263
3 (B2)--O -11.292170 15.995329
4 (A1)--O -11.292167 15.995226
5 (A1)--O -11.238371 16.014998
6 (B2)--O -8.968047 18.645986
7 (A1)--O -8.968039 18.646595
8 (A1)--O -6.649509 17.518207
9 (B2)--O -6.649509 17.518496
10 (A1)--O -6.642953 17.553248
11 (B2)--O -6.642869 17.555357
12 (A2)--O -6.638114 17.538760
13 (B1)--O -6.638084 17.539043
14 (A1)--O -1.364376 2.063511
15 (B2)--O -1.212844 2.577171
16 (A1)--O -1.062877 1.726640
17 (A1)--O -0.919272 1.848564
18 (B2)--O -0.797332 1.784266
19 (A1)--O -0.737600 1.178122
................................
Orbital energies and kinetic energies (beta):
1 2
1 (B2)--O -91.919150 121.147213
2 (A1)--O -91.919150 121.147263
3 (B2)--O -11.292170 15.995329
4 (A1)--O -11.292167 15.995226
5 (A1)--O -11.238371 16.014998
6 (B2)--O -8.968047 18.645986
7 (A1)--O -8.968039 18.646595
8 (A1)--O -6.649509 17.518207
9 (B2)--O -6.649509 17.518496
10 (A1)--O -6.642953 17.553248
11 (B2)--O -6.642869 17.555357
12 (A2)--O -6.638114 17.538760
13 (B1)--O -6.638084 17.539043
14 (A1)--O -1.364376 2.063511
15 (B2)--O -1.212844 2.577171
16 (A1)--O -1.062877 1.726640
17 (A1)--O -0.919272 1.848564
18 (B2)--O -0.797332 1.784266
19 (A1)--O -0.737600 1.178122
20 (B2)--O -0.652670 1.460879
21 (B1)--O -0.611188 1.267921
......................................
Excitation Energies [eV] at current iteration:
Root 1 : 1.527241214448648
Root 2 : 2.282044779708433
Root 3 : 2.516900700521600
Root 4 : 4.343889179443489
Root 5 : 5.140742590724296
Root 6 : 5.489262232728327
Root 7 : 6.725371986998860
Root 8 : 7.209327121829539
Root 9 : 8.057703272631075
Root 10 : 8.403072186979495
Root 11 : 9.257002464498005
Root 12 : 10.973354584502520
....................................
***********************************************************************
Stability analysis using singles matrix:
***********************************************************************
Eigenvectors of the stability matrix:
Eigenvector 1: 1.000-B1 Eigenvalue= 0.0444359 =0.000
27A -> 28A -0.69770
27B -> 28B 0.69770
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 LETran= 28.
The wavefunction is stable under the perturbations considered.
..............................
Dear Ivanova Madam,
Thank you madam for your kind informative reply. After calculation, how can I visualize the alpha and beta SOMO using Gauss view? I shall be highly obliged if you kindly give me a reply.
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