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psi: (
label = "(S)-(-)-2-methyl-oxirane optical rotation"
wfn = ccsd
jobtype = sp
dertype = response
reference = rhf
freeze_core = true
basis = "STO-3G"
mu_irreps = (0 0 0)
property = rotation
omega = (633 355 nm)
gauge = length
% no_reorient = true
%structure from Pederson et al., CPL, submitted
units = angstroms
geometry = (
C 0.152133 -0.035800 0.485797
C -1.039475 0.615938 -0.061249
C 1.507144 0.097806 -0.148460
O -0.828215 -0.788248 -0.239431
H 0.153725 -0.249258 1.552136
H -1.863178 0.881921 0.593333
H -0.949807 1.214210 -0.962771
H 2.076806 -0.826189 -0.036671
H 2.074465 0.901788 0.325106
H 1.414895 0.315852 -1.212218
)
)
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