Excited state dipole moment and transition moment

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kaushikhatua
Posts: 35
Joined: 10 Jan 2014, 07:05
First name(s): kaushik
Last name(s): hatua
Affiliation: IIEST India
Country: India

Excited state dipole moment and transition moment

Post by kaushikhatua » 09 Mar 2016, 10:07

Dear all
After searching in the forum about excited state dipole moment and EX-EX transition moment, I found it could be nicely obtained from QUADRATIC double residue calculation at MCSCF, HF, DFT level. However for CC2, CCSD what keyword need to be used for same information i.e excited dipole moments(relative to GS), state to state transition moments.

lyzhao
Posts: 74
Joined: 11 Nov 2013, 00:36
First name(s): Youzhao
Last name(s): Lan
Affiliation: Institute of Physical Chemistry
Country: China

Re: Excited state dipole moment and transition moment

Post by lyzhao » 09 Mar 2016, 10:30

you can find a detailed info in CC section of manual, an example is:

**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
**WAVE FUNCTIONS
.CC
*CC INPUT
.CCSD
.NSYM
4
*CCEXCI
.NCCEXCI !number of excited states
5 5 5 5
*CCLRSD
.DIPOLE ! print dipole and oscillator strength.
*CCFOP
.DIPMOM ! print the ground state permanent dipole moment
*CCQR2R
.DIPOLE ! print transition moments between two excited states and OS
*CCEXGR
.DIPOLE ! print the excited state permanent dipole moment
**END OF DALTON INPUT

Best wishes,
Lan

kaushikhatua
Posts: 35
Joined: 10 Jan 2014, 07:05
First name(s): kaushik
Last name(s): hatua
Affiliation: IIEST India
Country: India

Re: Excited state dipole moment and transition moment

Post by kaushikhatua » 10 Mar 2016, 06:33

Thanks for suggestion, it's working perfectly

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