Dear all,
I am trying to compute transition dipoles of a large system using keywords:
scf
thresh 1.0e-10
tol2e 1.0e-10
singlet
rhf
end
tce
freeze atomic
creom(t)ac
emin_act -1.0
emax_act 1.5
tilesize 15
thresh 1.0d-5
2eorb
2emet 6
idiskx 1
dipole
nroots 5
end
task tce energy
However I end up with lots of repetition of lines
after ga_get g_aom1
before ga_get g_aom1
Then lots of unexplained numbers, and finally the mentioned error
tce_hash: key not found 0
I googled, and found out that dipole moments were not implemented in version 5
Is it still the case for 6.1? The manual doesn't mention any limitation.
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