| 2:14:38 AM PDT - Fri, Oct 10th 2014 |
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The input is
echo
start ccsdt_polar_small
- memory stack 2000 mb heap 200 mb global 1000 mb
- R = 2.068 bohr
geometry units au
symmetry d2h
N 0 0 -1.034
N 0 0 1.034
end
basis spherical
* library aug-cc-pVDZ
end
scf
singlet
rhf
thresh 1e-8
end
tce
scf
ccsdt
io ga
end
- This turns on linear response
set tce:lineresp T
- Calculate T(1) w.r.t. X and Z only
set tce:respaxis T F T
- Dynamic polarizability frequencies in atomic units
set tce:afreq 0.00000000 0.08855851 0.104551063 0.12977315 0.15187784 # INF, 514.5, 435.8, 351.1, and 300 nm, respectively
task tce energy
By the way, test tce_ccsdt_polar_small can pass and has the similar result with the default memory allocation.
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