Excited state dipole moment CCSD

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tatami1
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Joined: 20 Jan 2020, 17:53
First name(s): Giuseppe
Last name(s): Chen
Affiliation: La Sapienza
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Excited state dipole moment CCSD

Post by tatami1 » 20 Jan 2020, 18:51

Hi, I'm interested in finding the electric dipole moments of the excited states of zwitterionic alanine with CCSD. I wrote this input following the manual:
--------------
**DALTON INPUT
.RUN WAVE FUNCTION
.DIRECT
**INTEGRALS
.DIPLEN
.ANGMOM
**WAVE FUNCTION
.CC
*CC INPUT
.CCSD
*CCEXCI
.NCCEXC
3
*CCEXGR
.DIPOLE
.OPERAT
XANGMOM XANGMOM
YANGMOM YANGMOM
ZANGMOM ZANGMOM
**END OF DALTON INPUT
------------
What I'm wondering is if what I find in the results of the output are the total electric dipole moment or if it's the difference between the excited state property and the ground state (from what I understand this is the case for the DFT quadratic response calculation). Thank you
Attachments
exci3CC_ala.out
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magnus
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Joined: 27 Jun 2013, 16:32
First name(s): Jógvan Magnus
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Affiliation: Aarhus University
Country: Denmark

Re: Excited state dipole moment CCSD

Post by magnus » 04 Feb 2020, 22:20

Sorry for late reply. From what I can tell based on the output, manual, and code, it is the total molecular dipole moments and not the difference.

tatami1
Posts: 4
Joined: 20 Jan 2020, 17:53
First name(s): Giuseppe
Last name(s): Chen
Affiliation: La Sapienza
Country: Italy

Re: Excited state dipole moment CCSD

Post by tatami1 » 09 Feb 2020, 16:58

Thank you very much!

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