One-photon oscillator strengths with response

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Addiw7
Posts: 77
Joined: 05 Apr 2016, 17:47
First name(s): Dawid
Last name(s): Grabarek
Affiliation: Wroclaw University of Technology
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One-photon oscillator strengths with response

Post by Addiw7 » 21 Feb 2019, 10:09

Dear All,

I am having some hard time with getting OPA transiton moments and/or oscillator strengths using RESPONSE module and polarizable embedding.
I attach my log file. These are just exemplary calculations. I get my excitation energies but I can see neither transition moments nor oscillator strengths.
I also check all other output files and they are not there.

According to manual *LINEAR option acts differently whether or not I use .SINGLE RESIDUE keyword.
However, with following input for **RESPONSE module:
**RESPONSE
*LINEAR
.THCLR
1.00D-03
*LINEAR
.SINGLE RESIDUE
.ROOTS
5
.THCPP
1.00D-03


I get enormous output file (it grew 2 GB big before I realized) with repeatedly occuring information:
Linear Response single residue calculation
-------------------------------------------

Environment is modeled using the polarizable embedding scheme (PE library)

1 input options by user.

Print level : IPRPP = 2
Maximum number of iterations for eigenval.eqs. : MAXITP = 60
Threshold for convergence of eigenvalue eqs. : THCPP = 1.000D-03
Maximum iterations in optimal orbital algorithm: MAXITO = 5


So, my question is what am I doing wrong? I am using Dalton2018.0
Attachments
output.log
(78.17 KiB) Downloaded 41 times

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magnus
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First name(s): Jógvan Magnus
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Country: Norway

Re: One-photon oscillator strengths with response

Post by magnus » 21 Feb 2019, 10:16

I'm not sure why you get the huge output file (this one looks fine?), but to get oscillator strengths and transition dipoles, add .DIPLEN under *LINEAR.

Addiw7
Posts: 77
Joined: 05 Apr 2016, 17:47
First name(s): Dawid
Last name(s): Grabarek
Affiliation: Wroclaw University of Technology
Country: Poland

Re: One-photon oscillator strengths with response

Post by Addiw7 » 21 Feb 2019, 10:42

Thank you Magnus! I missed this option in the manual...

hjaaj
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Re: One-photon oscillator strengths with response

Post by hjaaj » 23 Feb 2019, 09:36

If you also want transition moments in dipole velocity gauge, than add also .DIPVEL

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