two-photon transition strength/(S_{0f}

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bnikoobakht
Posts: 1
Joined: 14 Oct 2015, 07:52
First name(s): Behnam
Last name(s): Nikoobakht
Affiliation: Marburg University
Country: Germany

two-photon transition strength/(S_{0f}

Post by bnikoobakht » 14 Oct 2015, 09:48

Dear all,

I have question regarding to the evaluation of two-photon transition
strength using CCSD method in Dalton package.

As you can see in the attachment, I calculated the two-photon
transition matrix elements (S_{0f}) for the fenchon molecule. As you
can see the signs of all S_{0f} are positive. I did the similar calculation
using DFT, but I obtained some values with positive and negative signs
for the two-photon transition tensor matrix. Now my question is: Are the
calculated two-photon transition matrix elements (S_{0f}) in CCSD
calculation presented by their absolute values in the output file
(see attachment)? and if yes, is there any way to find out the signs
of the two-photon transition matrix elements (S_{0f}) in CCSD
calculation?

Thank your very much in advance for your help
Best regards,
Behnam
Attachments
ccsd_fenchon-diff-center.out
(219.96 KiB) Downloaded 430 times

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