From NWChem
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Just Got Here
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| 3:35:01 PM PST - Fri, Dec 30th 2011 |
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Hi, all
The following is from my output of tddft calculation,
Root 4 singlet a 0.047664078 a.u. ( 1.2970061 eV)
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Transition Moments X 0.64251 Y 0.44088 Z -0.33579
Transition Moments XX -6.00038 XY 4.27193 XZ 1.44530
Transition Moments YY 2.80721 YZ -1.45076 ZZ 2.02436
Transition Moments XXX 68.01522 XXY-37.76077 XXZ -9.39828
Transition Moments XYY 70.00061 XYZ 10.52811 XZZ 0.31881
Transition Moments YYY112.60149 YYZ -1.44061 YZZ 16.25681
Transition Moments ZZZ-28.04103
Dipole Oscillator Strength 0.02288
Occ.214 a --- Virt.218 a 0.17724 X
Occ.214 a --- Virt.219 a -0.06488 X
Occ.215 a --- Virt.218 a 0.65800 X
Occ.215 a --- Virt.219 a 0.07690 X
Occ.215 a --- Virt.220 a -0.05800 X
Occ.216 a --- Virt.218 a -0.44676 X
Occ.216 a --- Virt.219 a 0.22180 X
Occ.217 a --- Virt.218 a 0.10449 X
Occ.217 a --- Virt.219 a 0.45821 X
Occ.217 a --- Virt.220 a 0.17993 X
Occ.217 a --- Virt.221 a -0.09552 X
My understanding is, in Root 4, it means, one electron in occupied state 214 is excited to virtual state 218, and so on.... But, why there are 3 transitions started from 215? There should be only 2 electrons in this occupied state. And why there are also more than 2 transitions arrive to the final state listed above.
Maybe my question sounds silly, but would anyone please teach me? Or tell me which book I should look into. Also, what does the last number mean in these lines? Transition moments related with each single excitation?
Thanks in advance.
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