CBD/D4h/spin-flip/EOM-SF-CCSD/AVDZ/CBD_eom_sf_ccsd_avdz.inp

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2021-03-15 14:30:41 +01:00
$comment
EOM-SF-CCSD
$end
$molecule
0 3
C -0.78248546 -0.67208001 0.00000000
C 0.78248546 -0.67208001 0.00000000
C -0.78248546 0.67208001 0.00000000
C 0.78248546 0.67208001 0.00000000
H -1.54227765 -1.43404123 -0.00000000
H 1.54227765 -1.43404123 0.00000000
H -1.54227765 1.43404123 0.00000000
H 1.54227765 1.43404123 -0.00000000
$end
$rem
JOBTYPE = sp
METHOD = eom-ccsd
BASIS = aug-cc-pVDZ
SCF_CONVERGENCE = 9
SF_STATES = [2,2,0,0,0,0,0,0]
UNRESTRICTED = TRUE
RPA = FALSE
$end