Damping of TPA cross section

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Zeljka.San
Posts: 44
Joined: 13 Mar 2014, 16:24
First name(s): Zeljka
Last name(s): Sanader
Affiliation: University of Split
Country: Croatia

Damping of TPA cross section

Post by Zeljka.San » 22 Jan 2016, 10:56

Dear all,

I have two questions regarding TPA calculations in DALTON:
(1) I would like to calculate damped TPA. In DALTON manual I have found option:
*ABSORP
.DAMPING
READ (LUCMD,*),ABS_DAMP
Select the broadening (damping) parameter γ.

But, I can not find its reference. Is this parameter actually Lorentzian broadening (GAMMA) from equation (9) in paper J.Chem.Phys. 122, 244104 (see attachment) or it is used for damped TPA calculation (especially in resonance case with one photon states)

(2) In LSDALTON, there is damped TPA option, but I have metal atoms (for which I need effective core potential) and therefore can not use LSDALTON. Is this kind of calculation implemented in DALTON, can option from question (1) be used to calculated damped TPA, as described in J. Chem. Phys. 134, 214104 (2011)?

I would appreciate fast answer, since the future plan of research is very much dependent on the fact that we need to use ECP for metal atoms and the density of the states is large and therefore close to resonance between one photon and two photon states as described in LSDALTON.

Best regards,
Željka
Attachments
eq_9.png
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