How to read quadratic response double residue output

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Addiw7
Posts: 75
Joined: 05 Apr 2016, 17:47
First name(s): Dawid
Last name(s): Grabarek
Affiliation: Wroclaw University of Technology
Country: Poland

How to read quadratic response double residue output

Post by Addiw7 » 24 Nov 2017, 19:19

Dear All,

I just want to make sure that I correctly understand the output from my calculations of double residues in quadratic response function.

Code: Select all

@ Transition moment <B | A - <A> | C> in a.u. for
@ A operator label,    symmetry, spin:      XDIPLEN     1    0
@ B excited state no., symmetry, spin:             2    1    0
@ C excited state no., symmetry, spin:            10    1    0

@ B and C excitation energies, moment:   0.13044185   0.19720249  -0.01569340
So now, the -0.01569340 value is the X component of my dipole transition moment for transition between excited state 2 and excited state 10.
If I want to calculate the oscillator strength I just need to harvest the XDIPLEN, YDIPLEN and ZDIPLEN components, add their squares and then
multiply by 2/3 and energy in a.u., the latter being 0.19720249-0.13044185?

kennethruud
Posts: 250
Joined: 27 Aug 2013, 16:42
First name(s): Kenneth
Last name(s): Ruud
Affiliation: UiT The Arctic University of Norway
Country: Norway

Re: How to read quadratic response double residue output

Post by kennethruud » 27 Nov 2017, 07:15

Hi!

To me, your suggested procedure seems to be the right one.


Best regards,

Kenneth

Addiw7
Posts: 75
Joined: 05 Apr 2016, 17:47
First name(s): Dawid
Last name(s): Grabarek
Affiliation: Wroclaw University of Technology
Country: Poland

Re: How to read quadratic response double residue output

Post by Addiw7 » 27 Nov 2017, 21:09

Dear Professor Ruud,

Thank you for answer. I have one concern however. Namely, what should I think of this operator A - <A>? I mean is this the dipole moment along
X axis operator minus its average value? So is that true dipole transition moment along X by which I mean <B|u|C> where u is simply dipole
moment operator?

Best wishes,
Dawid Grabarek

kennethruud
Posts: 250
Joined: 27 Aug 2013, 16:42
First name(s): Kenneth
Last name(s): Ruud
Affiliation: UiT The Arctic University of Norway
Country: Norway

Re: How to read quadratic response double residue output

Post by kennethruud » 27 Nov 2017, 21:20

A-<A> means the operator minus the value of the operator averaged over the ground-state electron density (<0|A|0>). If the two states B and C are equal, this means that what you would get from the double residue would be the excited-state value of A minus that of the ground-state value. As the states B and C in your case are different, they are orthogonal, and since <A> is just a number, this part vanishes and you will be left with <B|A|C>.

Best regards,

Kenneth

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