2021-03-15 14:30:41 +01:00
|
|
|
$comment
|
|
|
|
|
EOM-SF-CCSD
|
|
|
|
|
$end
|
|
|
|
|
|
|
|
|
|
$molecule
|
|
|
|
|
0 3
|
2021-03-30 07:49:22 +02:00
|
|
|
C 0.000000 1.017702 0.000000
|
|
|
|
|
C 1.017702 -0.000000 0.000000
|
|
|
|
|
C -1.017702 0.000000 0.000000
|
|
|
|
|
C -0.000000 -1.017702 0.000000
|
|
|
|
|
H 0.000000 2.092429 0.000000
|
|
|
|
|
H 2.092429 -0.000000 0.000000
|
|
|
|
|
H -0.000000 -2.092429 0.000000
|
|
|
|
|
H -2.092429 0.000000 0.000000
|
2021-03-15 14:30:41 +01:00
|
|
|
$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
|
