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|
psi: (
label = "Planar C4NH4 cc-pVTZ+/CCSD(T)//cc-pVDZ/CCSD(T)"
wfn = ccsd_t
reference = rhf
charge = -1
dertype = none
memory = (1000.0 MB)
docc = (10 1 4 3)
freeze_core = true
print = 2
cachelev = 0
basis = "aug-cc-pVTZ"
units = bohr
geometry = (
C 0.00000000 0.00000000 2.13868804
N 0.00000000 0.00000000 4.42197911
C 0.00000000 0.00000000 -0.46134192
C -1.47758582 0.00000000 -2.82593059
C 1.47758582 0.00000000 -2.82593059
H -2.41269553 -1.74021190 -3.52915989
H -2.41269553 1.74021190 -3.52915989
H 2.41269553 1.74021190 -3.52915989
H 2.41269553 -1.74021190 -3.52915989
)
)
|
