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location: Electronic states of IBr+ from IBr as reference

Input

$COMPASS
Title
 CH2O+ Molecule test run
Basis
 ano-rcc-vtzp
Geometry
 I  0.0 0.0 0.0
 Br 0.0 0.0 2.4
END geometry
group
c(1)
$END

$XUANYUAN
scalar
heff
3
soint
hsoc
2
$END

$SCF
RHF
charge
0
spin
1
$END

$TRAINT
orbi
hforb
$END

$CCSDSO
MEMMEGA
40000
itriple
0
ifdebug
0
maxTcyc
100
threshT
10
$END

$EOMIPSO
MEMMEGA
40000
nroots
8 0 0 0 0 0 0 0
ifdebug
0
$END

Output

grep 'EXCITED STATE' in the output, the following results will be found 

EXCITED STATE    1 ENERGY:      0.353732546294     -0.000000000000      9.625556430678eV
EXCITED STATE    2 ENERGY:      0.372675469829     -0.000000000000     10.141019826274eV
EXCITED STATE    3 ENERGY:      0.445807213072     -0.000000000000     12.131036659141eV
EXCITED STATE    4 ENERGY:      0.460122479736      0.000000000000     12.520575050608eV
EXCITED STATE    5 ENERGY:      0.504585100956     -0.000000000000     13.730465048273eV
EXCITED STATE    6 ENERGY:      0.567408973367     -0.000000000000     15.439990324973eV
EXCITED STATE    7 ENERGY:      0.572574989992      0.000000000000     15.580564849613eV
EXCITED STATE    8 ENERGY:      0.600837510259     -0.000000000000     16.349627483387eV

which gives relative energies (eV) for states of IBr+ as: 

0.0
0.515463396
2.505480228
2.89501862
4.104908618
5.814433894
5.955008419
6.724071053

This could be compared with TD-DFT results for the first few states, which share the same configurations: 

    1      -4.1081 eV    49.9%  Spin: |So,1>    1-th   B2   -3.8266   -0.2815    0.0000         0.00
    2      -4.1081 eV    49.9%  Spin: |So,2>    1-th   B2   -3.8266   -0.2815    0.0000         0.00
    3      -3.5878 eV    49.5%  Spin: |So,1>    1-th   B1   -3.8266    0.2388    0.5203      4196.81
    4      -3.5878 eV    49.5%  Spin: |So,2>    1-th   B1   -3.8266    0.2388    0.5203      4196.81
    5      -1.6230 eV    49.9%  Spin: |So,1>    2-th   B2   -1.4243   -0.1987    2.4851     20043.67
    6      -1.6230 eV    49.9%  Spin: |So,2>    2-th   B2   -1.4243   -0.1987    2.4851     20043.67
    7      -1.2286 eV    49.9%  Spin: |So,1>    2-th   B1   -1.4243    0.1957    2.8795     23224.68
    8      -1.2286 eV    49.9%  Spin: |So,2>    2-th   B1   -1.4243    0.1957    2.8795     23224.68
    9      -0.0915 eV    94.6%  Spin: |Gs,1>    0-th   A1    0.0000   -0.0915    4.0166     32395.92
   10      -0.0915 eV    94.6%  Spin: |Gs,2>    0-th   A1    0.0000   -0.0915    4.0166     32395.92
   11       1.0921 eV    50.0%  Spin: |S+,4>    1-th   B2    1.3992   -0.3071    5.2002     41942.64
   12       1.0921 eV    50.0%  Spin: |S+,1>    1-th   B2    1.3992   -0.3071    5.2002     41942.64
   13       1.2737 eV    49.5%  Spin: |S+,3>    1-th   B2    1.3992   -0.1255    5.3818     43406.97
   14       1.2737 eV    49.5%  Spin: |S+,2>    1-th   B2    1.3992   -0.1255    5.3818     43406.97
   15       1.4780 eV    49.0%  Spin: |S+,2>    1-th   B1    1.3992    0.0788    5.5862     45055.34
   16       1.4780 eV    49.0%  Spin: |S+,3>    1-th   B1    1.3992    0.0788    5.5862     45055.34

The results show that for the first few states, both methods give very similar energies.