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 Real | Energy range  [in a.u.] around the HOMO energy in
which orbitals are fractionally occupied. | ||
| UNIFORM | Specifies uniform fractional occupation within 
[in a.u.] around the HOMO level. |
![$[ E_{\rm HOMO} - {\Delta E}/2 \, , \, E_{\rm HOMO} + {\Delta E}/2 ]$](ug-img300.png){kind=small}
.
Therefore, the 
value should be selected based on the orbital energy
spectrum (see MOS option of PRINT in 4.12.2). The smearing is done by
inverse proportionality to the energy interval of a given orbital energy to
the reference energy
. The closer the MO energy
is to this reference energy, the larger will its occupation number be set.
To enforce uniform occupation of the orbitals within the 
interval,
the option UNIFORM should be used. In either case, the converged fractional
orbital occupation is used in any further step of the calculation (optimization,
frequencies, properties etc.). The use of SMEAR for the symmetry-adapted
calculation of the NO doublet is shown in the following example:
DIIS on Guess TB Smear 0.1 Print MOs=7-10 Geometry Z-Matrix N O N R Variables R 1.188
In this particular example the energy obtained is variational. The
converged 
and 
MO coefficients for orbitals 7 through 10 are:
ALPHA MO COEFFICIENTS OF CYCLE 10
7 8 9 10
-.4318 -.1778 -.1778 .1876
1.0000 .5000 .5000 .0000
1 1 N 1s .1121 .0000 .0000 .0817
2 1 N 2s -.2273 .0000 .0000 -.1440
3 1 N 3s -.4724 .0000 .0000 -1.5219
4 1 N 2py .0000 .0034 .6623 .0000
5 1 N 2pz .5063 .0000 .0000 -.3326
6 1 N 2px .0000 .6623 -.0034 .0000
7 1 N 3py .0000 .0021 .4037 .0000
8 1 N 3pz .0927 .0000 .0000 -1.4349
9 1 N 3px .0000 .4037 -.0021 .0000
10 1 N 3d-2 .0000 .0000 .0000 .0000
11 1 N 3d-1 .0000 .0000 -.0074 .0000
12 1 N 3d+0 .0323 .0000 .0000 .0304
13 1 N 3d+1 .0000 -.0074 .0000 .0000
14 1 N 3d+2 .0000 .0000 .0000 .0000
15 2 O 1s -.0259 .0000 .0000 .1201
16 2 O 2s .0483 .0000 .0000 -.2451
17 2 O 3s -.0984 .0000 .0000 1.5780
18 2 O 2py .0000 -.0028 -.5499 .0000
19 2 O 2pz -.4739 .0000 .0000 -.2873
20 2 O 2px .0000 -.5499 .0028 .0000
21 2 O 3py .0000 -.0017 -.3420 .0000
22 2 O 3pz -.1745 .0000 .0000 -.9839
23 2 O 3px .0000 -.3420 .0017 .0000
24 2 O 3d-2 .0000 .0000 .0000 .0000
25 2 O 3d-1 .0000 -.0001 -.0117 .0000
26 2 O 3d+0 .0195 .0000 .0000 -.0004
27 2 O 3d+1 .0000 -.0117 .0001 .0000
28 2 O 3d+2 .0000 .0000 .0000 .0000
BETA MO COEFFICIENTS OF CYCLE 10
7 8 9 10
-.4072 -.1391 -.1391 .1995
1.0000 .0000 .0000 .0000
1 1 N 1s -.1196 .0000 .0000 .0811
2 1 N 2s .2374 .0000 .0000 -.1270
3 1 N 3s .5017 .0000 .0000 -1.5760
4 1 N 2py .0000 .1054 .6454 .0000
5 1 N 2pz -.4988 .0000 .0000 -.3042
6 1 N 2px .0000 .6454 -.1054 .0000
7 1 N 3py .0000 .0714 .4376 .0000
8 1 N 3pz -.0992 .0000 .0000 -1.4761
9 1 N 3px .0000 .4376 -.0714 .0000
10 1 N 3d-2 .0000 .0000 .0000 .0000
11 1 N 3d-1 .0000 -.0008 -.0048 .0000
12 1 N 3d+0 -.0281 .0000 .0000 .0221
13 1 N 3d+1 .0000 -.0048 .0008 .0000
14 1 N 3d+2 .0000 .0000 .0000 .0000
15 2 O 1s .0201 .0000 .0000 .1206
16 2 O 2s -.0323 .0000 .0000 -.2389
17 2 O 3s .0819 .0000 .0000 1.6249
18 2 O 2py .0000 -.0849 -.5200 .0000
19 2 O 2pz .4565 .0000 .0000 -.2597
20 2 O 2px .0000 -.5200 .0849 .0000
21 2 O 3py .0000 -.0570 -.3493 .0000
22 2 O 3pz .1750 .0000 .0000 -1.0090
23 2 O 3px .0000 -.3493 .0570 .0000
24 2 O 3d-2 .0000 .0000 .0000 .0000
25 2 O 3d-1 .0000 -.0022 -.0136 .0000
26 2 O 3d+0 -.0185 .0000 .0000 .0048
27 2 O 3d+1 .0000 -.0136 .0022 .0000
28 2 O 3d+2 .0000 .0000 .0000 .0000
Note the symmetry-adapted occupation of the 
MOs 8 and 9.