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% reproduces dipole moments in J.F. Stanton's "biorthogonal" JCP paper
default: (
label = "RHF EOM CCSD expectation value dipole moments"
memory = (60.0 MB)
reference = rhf
docc = (3 0 1 1)
wfn = eom_ccsd
jobtype = oeprop
dertype = none
states_per_irrep = (2 2 2 2)
prop_all = true
)
input: (
basis = "SADLEJ"
puream=true
units = angstrom
zmat = (
(H)
(O 1 0.957)
(H 2 0.957 1 104.5)
)
)
basis: (
HYDROGEN:"SADLEJ" = (
(S ( 33.8650140 0.606800000E-02 )
( 5.09478800 0.453160000E-01 )
( 1.15878600 0.202846000 )
( 0.325840000 0.503709000 ) )
(S ( 0.102741000 1.00000000 ) )
(S ( 0.324000000E-01 1.00000000 ))
(P ( 1.15880000 0.188440000 )
( 0.325800000 0.882420000 ) )
(P ( 0.102700000 0.117800000 )
( 0.324000000E-01 0.420000000E-02 ))
)
OXYGEN:"SADLEJ" = (
(S (10662.2850 0.799000000E-03 )
( 1599.70970 0.615300000E-02 )
( 364.725260 0.311570000E-01 )
( 103.651790 0.115596000 )
( 33.9058050 0.301552000 ) )
(S ( 12.2874690 0.444870000 )
( 4.75680500 0.243172000 ) )
(S ( 1.00427100 1.00000000 ) )
(S ( 0.300686000 1.00000000 ) )
(S ( 0.900300000E-01 1.00000000 ) )
(P ( 34.8564630 0.156480000E-01 )
( 7.84313100 0.981970000E-01 )
( 2.30624900 0.307768000 )
( 0.723164000 0.492470000 ) )
(P ( 0.214882000 1.00000000 ) )
(P ( 0.638500000E-01 1.00000000 ) )
(D ( 2.30620000 0.202700000 )
( 0.723200000 0.579100000 ) )
(D ( 0.214900000 0.785450000 )
( 0.639000000E-01 0.533870000 ) )
)
)
|
