The calculations with transition dipole moments

[li wang]

Dear CP2K community,

I am trying to calculate the excited states of periodic structures and calculate the Vibrationally-resolved electronic spectra through other programs. In the cp2k output file, I can only read the Transition Dipole. I also need information on the Transition Velocity Dipole and Transition Magnetic Dipole. I would like to inquire if it is possible to obtain these data in the output of cp2k. Thank you in advance.

[Jürg Hutter]

Hi
transition dipoles are only calculated in the reported form. Other operators are not calculated and therefore not available in the output. If you need them, you have to upgrade the code.
regrads
JH


________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of li wang <wangx...@gmail.com>
Sent: Tuesday, July 22, 2025 8:08 AM
To: cp2k
Subject: [CP2K:21677] The calculations with transition dipole moments

Dear CP2K community,
I am trying to calculate the excited states of periodic structures and calculate the Vibrationally-resolved electronic spectra through other programs. In the cp2k output file, I can only read the Transition Dipole. I also need information on the Transition Velocity Dipole and Transition Magnetic Dipole. I would like to inquire if it is possible to obtain these data in the output of cp2k. Thank you in advance.

--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com<mailto:cp2k+uns...@googlegroups.com>.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/222a8180-5be1-49cb-b3aa-bfc6f5fa73f4n%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/222a8180-5be1-49cb-b3aa-bfc6f5fa73f4n%40googlegroups.com?utm_medium=email&utm_source=footer>.