Damped TPA

Find answers or ask questions regarding LSDalton calculations
Post Reply
Posts: 78
Joined: 05 Apr 2016, 17:47
First name(s): Dawid
Last name(s): Grabarek
Affiliation: Wroclaw University of Technology
Country: Poland

Damped TPA

Post by Addiw7 » 26 Aug 2019, 14:23

Dear All,

I wanted to recover the damped and regular TPA spectra for LiH as published in https://aip.scitation.org/doi/pdf/10.10 ... ?class=pdf .
The results I got however do not make much sense to me. I attach two outputs. The struggle I have is regarding enormous TPA transition moments
obtained with damped calculations. For instance, for the S1 state and regular TPA I get the averaged TPA transition moment of 2788.8
and the excitation energy is 0.12804 a.u. So I would expect that for one-photon frequencies of ca. 0.06402 a.u. I will have similar
values but these are:
0.6000000E-01 124793.5
0.6250000E-01 423784.7
0.6500000E-01 583692.4
0.6750000E-01 199649.3
0.7000000E-01 93903.95
as I get in attached files. I do not understand it completely.

On the other hand, for binol studied in the above paper, I get correct values of TPA cross-section in GM units.

Do I miss anything in my damped TPA results/input?
(293.68 KiB) Downloaded 200 times

Post Reply

Who is online

Users browsing this forum: No registered users and 1 guest