EOM-CC

IMPORTANT NOTE: any EOM-CC calculation must be preceded by a CCSD calculation for the ground state reference.

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 for EOM-CC with lscalar and two roots per symmetry:

EXCITED STATE    1 ENERGY:      0.539325268016      0.000000000000     14.675793494725eV # IP
EXCITED STATE    2 ENERGY:      0.539325268016      0.000000000000     14.675793494725eV

EXCITED STATE    1 ENERGY:      0.178306604148     -0.000000000000      4.851971632724eV # EA
EXCITED STATE    2 ENERGY:      0.643501215930     -0.000000000000     17.510566477501eV

EXCITED STATE    1 ENERGY:      0.328511402465      0.000000000000      8.939253895834eV # EE
EXCITED STATE    2 ENERGY:      0.352407508023      0.000000000000      9.589500289418eV

With SOC, the states are splitted:

EXCITED STATE    1 ENERGY:      0.538725936808      0.000000000000     14.659484855835eV # IP
EXCITED STATE    2 ENERGY:      0.539922743674     -0.000000000000     14.692051641504eV # splitting of "p" states into 1/2, 3/2
EXCITED STATE    3 ENERGY:      0.676196366436      0.000000000000     18.400247168483eV
EXCITED STATE    4 ENERGY:      1.272081294273     -0.000000000000     34.615107969850eV
EXCITED STATE    5 ENERGY:      1.272502731849      0.000000000000     34.626575874683eV
EXCITED STATE    6 ENERGY:      1.272929499741      0.000000000000     34.638188824822eV
EXCITED STATE    7 ENERGY:      1.273362865616      0.000000000000     34.649981315310eV
EXCITED STATE    8 ENERGY:      1.307786044111     -0.000000000000     35.586684060353eV
EXCITED STATE    9 ENERGY:      1.307791058681      0.000000000000     35.586820513799eV
EXCITED STATE   10 ENERGY:      1.357813260281      0.000000000000     36.947994455331eV

EXCITED STATE    1 ENERGY:      0.178307023030      0.000000000000      4.851983031083eV # EA - s state
EXCITED STATE    2 ENERGY:      0.642932168767     -0.000000000000     17.495081909751eV # splitting of "p" states
EXCITED STATE    3 ENERGY:      0.644065316269     -0.000000000000     17.525916435281eV #
EXCITED STATE    4 ENERGY:      0.716622365494     -0.000000000000     19.500295041565eV
EXCITED STATE    5 ENERGY:      0.983423266391     -0.000000000000     26.760320035720eV
EXCITED STATE    6 ENERGY:      1.325103297657      0.000000000000     36.057910705974eV
EXCITED STATE    7 ENERGY:      1.325105644396     -0.000000000000     36.057974563993eV
EXCITED STATE    8 ENERGY:      1.385033603210     -0.000000000000     37.688697988748eV
EXCITED STATE    9 ENERGY:      1.385401622780     -0.000000000000     37.698712315043eV
EXCITED STATE   10 ENERGY:      1.385773037991     -0.000000000000     37.708819041464eV

EXCITED STATE    1 ENERGY:      0.327939853325      0.000000000000      8.923701245814eV # EE
EXCITED STATE    2 ENERGY:      0.327939853325      0.000000000000      8.923701245814eV
EXCITED STATE    3 ENERGY:      0.328496084993      0.000000000000      8.938837086037eV
EXCITED STATE    4 ENERGY:      0.328496085026      0.000000000000      8.938837086955eV
EXCITED STATE    5 ENERGY:      0.329079842545      0.000000000000      8.954721944011eV
EXCITED STATE    6 ENERGY:      0.329084064755      0.000000000000      8.954836836241eV
EXCITED STATE    7 ENERGY:      0.352418719956      0.000000000000      9.589805381781eV
EXCITED STATE    8 ENERGY:      0.352418719974      0.000000000000      9.589805382273eV
EXCITED STATE    9 ENERGY:      0.426887291655      0.000000000000     11.616199183278eV
EXCITED STATE   10 ENERGY:      0.426887291976      0.000000000000     11.616199192002eV

Example for NH-

To be added later.