EOM-CC

All the EOM-CC calculations must be proceded by a CCSD calculation.

Example:

$COMPASS    
Title    
 CH2O+ Molecule test run    
Basis    
 6-31g
Geometry    
 H 0.0 0.0 0.0 
 F 1.0 0.0 0.0 
END geometry    
Group
C(1) 
$END    
    
$XUANYUAN
scalar
heff
3
soint
hsoc
2
$END

$SCF
RHF
charge
0
spin
1
THRESHCONV
1.d-12 1.d-10
$END

$TRAINT
orbi
hforb
$END

$CCSDSO
itriple
0
ifdebug
0
maxTcyc
100
threshT
12
#lscalar
$END

$EOMIPSO
MEMMEGA
20
#gtensor
nroots
1 0 0 0 0 0 0 0 
ifdebug
0 
$END

$EOMEASO
MEMMEGA
20
#gtensor
nroots
1 0 0 0 0 0 0 0 
ifdebug
0 
$END

$EOMEESO
MEMMEGA
20
#gtensor
nroots
1 0 0 0 0 0 0 0 
ifdebug
0 
$END

By grep 'EXCITED STATE' output, the results can be found

EXCITED STATE    1 ENERGY:      0.538725936802     -0.000000000000     14.659484855658eV # IP
EXCITED STATE    1 ENERGY:      0.178307023019      0.000000000000      4.851983030770eV  # EA
EXCITED STATE    1 ENERGY:      0.328496084967      0.000000000000      8.938837085326eV  # EE

With lscalar

EXCITED STATE    1 ENERGY:      0.539325268016      0.000000000000     14.675793494725eV
EXCITED STATE    1 ENERGY:      0.178306604148      0.000000000000      4.851971632724eV
EXCITED STATE    1 ENERGY:      0.352407508023      0.000000000000      9.589500289418eV