How to get orbital contribution to the excitation in nwchem.

[Bikash Patra]

Dear all,

I am trying to extract the orbital contribution to the excitation from a tddft calculation.

I have pasted a portion of the output file containing the excitation, oscillator strength etc.

---------------------------------------------------------------------------------------------------------------------------------
 ----------------------------------------------------------------------------
  Root   1 singlet a              0.124542876 a.u.                3.3890 eV
  ----------------------------------------------------------------------------
     Transition Moments    X -0.66152   Y -0.22131   Z -0.00661
     Transition Moments   XX -3.76935  XY -0.07312  XZ  0.34878
     Transition Moments   YY  1.05876  YZ -0.45241  ZZ  0.23036
     Dipole Oscillator Strength                    0.0404037248
     Electric Quadrupole                           0.0000000720
     Magnetic Dipole                               0.0000000068
     Total Oscillator Strength                     0.0404038035

     Occ.  118  a   ---  Virt.  119  a   -0.98714 X
     Occ.  118  a   ---  Virt.  120  a    0.09964 X
     Occ.  118  a   ---  Virt.  121  a    0.09187 X
  ----------------------------------------------------------------------------
  Root   2 singlet a              0.137387276 a.u.                3.7385 eV
  ----------------------------------------------------------------------------
     Transition Moments    X  0.74660   Y  0.25517   Z  0.00620
     Transition Moments   XX  0.23188  XY -0.73388  XZ -0.46175
     Transition Moments   YY  3.69949  YZ  0.66932  ZZ -0.22848
     Dipole Oscillator Strength                    0.0570219850
     Electric Quadrupole                           0.0000000802
     Magnetic Dipole                               0.0000001014
     Total Oscillator Strength                     0.0570221667

     Occ.  117  a   ---  Virt.  119  a   -0.06752 X
     Occ.  118  a   ---  Virt.  119  a    0.08433 X
     Occ.  118  a   ---  Virt.  120  a    0.97516 X
     Occ.  118  a   ---  Virt.  121  a   -0.15976 X

------------------------------------------------------------------------------------------------------------------------------------

For my molecule, there are 118 occupied orbitals. My idea is that the contribution of HOMO for the 

first excited state is ( -0.98714)**2*100%=97.44%. Am I right? If not could you please tell me how 

to get the orbital contribution for a particular excited state?

with regards,

Bikash.

NISER, INdia

[Niri Govind]

Hi Bikash,

Within TDA, an approximate way is to normalize the coefficients and then get the percentage by using ~ (C(i)^2)*100/ (Sum_i (C(i)^2). However, it's trickier with the full RPA, since the results are bi-orthonormal. In any case, if you just need an approximate value, this should be sufficient.

Hope this helps.

Best,

Niri Govind

PNNL

--
You received this message because you are subscribed to the Google Groups "NWChem Forum" group.
To unsubscribe from this group and stop receiving emails from it, send an email to nwchem-forum...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/nwchem-forum/CAFwS%2Ba1xRoxEa6aKWjLx0KzTwU1YyNgEQL%3Dbos5ZzmdaNFgmng%40mail.gmail.com.