Hi,
When I try to calculate oscillator strengths using CC2, it prints out the oscillator strength for the first excited state, but not for the others. Does anyone know, how to get the oscillator strengths for the other excited states?
There are three very similar previous questions on this forum, but none of them have attracted a response.
https://nwchemgit.github.io/Special_AWCforum/st/id3440/TCE_transition_dipole_moment...
https://nwchemgit.github.io/Special_AWCforum/st/id2510/oscillator_strength_for_EOM-...
https://nwchemgit.github.io/Special_AWCforum/st/id1601/Bug%3A_Oscillator_strengths_...
Thanks for the help,
All the best,
Matthias
Here's my input:
TITLE "Egg without spinach."
MEMORY 2500 mb
GEOMETRY
O -0.21588246 0.16922727 0.78153341
H 0.74571464 0.21510024 0.82795358
H -0.47503217 0.82191249 1.44197301
END
BASIS SPHERICAL
H library cc-pVDZ
O library cc-pVDZ
END
SCF
SINGLET
RHF
END
TCE
HF
CC2
FREEZE atomic
NROOTS 5
THRESH 1.0e-4
DIPOLE
END
set tce:thresheom 1.0e-4
set tce:threshl 1.0e-3
TASK TCE ENERGY
And here's the relevant section of the output:
EOM-CCSD transition moments / hartree
--------------------------------------------
X 0.0000000 Y 0.3691437 Z 0.0000000
Oscillator Strength 0.0268294
--------------------------------------------
EOM-CCSD dipole moments / hartree & Debye
------------------------------------
X 0.0000000 0.0000000
Y 0.0000000 0.0000000
Z 0.2477967 0.6298413
Total 0.2477967 0.6298413
------------------------------------
Singles contributions
6a1 (alpha) --- 5b2 (alpha) -0.9513669003
Doubles contributions
Excited state root 2
Excitation energy / hartree = 0.872579877010030
/ eV = 23.744116662209223
Excited state root 3
Excitation energy / hartree = 1.153901938036031
/ eV = 31.399282696456101
Excited state root 4
Excitation energy / hartree = 1.268696577055734
/ eV = 34.523005088977740
Excited state root 5
Excitation energy / hartree = 1.416550171084003
/ eV = 38.546307800889565
Task times cpu: 737.0s wall: 844.7s
P.S. I'm running NWChem 6.8.
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