Calculating Full Dipole Moment Matrix at Configuration Interaction Singles level

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mfuse
Posts: 3
Joined: 06 Dec 2017, 13:27
First name(s): Marco
Last name(s): Fusè
Affiliation: SNS
Country: Italy

Calculating Full Dipole Moment Matrix at Configuration Interaction Singles level

Post by mfuse » 06 Dec 2017, 15:38

Dear all,

I'm trying to calculate the full Dipole Moment Matrix at the CIS level.
Following the manual and the examples provided in the test cases, hopefully, I was able to compute the dipole transition moments between ground and exited states (see HF_CIS_mf_acqua.out attached) with good agreement with the result obtained with other QM software.
However in the case of transition moment between excited state I was only able to produce a calculation like the one attached with the name: HF_CIS_quad_mf_acqua.out.
I'm not sure that a quadratic response is required in this kind of calculation, in any case, I got some warning which I don't know how to address and the results are completely different to the ones obtained with the other software.
WARNING: Solution vector on RSPVEC converged to 7.85D-02
WARNING: which is less than desired convergence 1.00D-03
Considering these, I'm quite confident that I failed in the setup of the calculation, but I can't fine any further aid on the forum nor in the documentation.

Do you have any advice?

Thanks in advance,

Marco
Attachments
HF_CIS_quad_mf_acqua.out
(101.49 KiB) Downloaded 1 time
HF_CIS_mf_acqua.out
(43.85 KiB) Downloaded 2 times

hjaaj
Posts: 253
Joined: 27 Jun 2013, 18:44
First name(s): Hans Jørgen
Middle name(s): Aagaard
Last name(s): Jensen
Affiliation: Universith of Southern Denmark
Country: Denmark

Re: Calculating Full Dipole Moment Matrix at Configuration Interaction Singles level

Post by hjaaj » 07 Dec 2017, 10:38

I checked the code, and those who implemented the .CIS option only implemented (and tested) it for excitation energies. (The same for the equivalent .TDA option.)

The results you want can be obtained as a CI response calculation if you use the RAS model to specify CIS. (But not as a "direct" calculation in AO basis.)

-- Hans Jørgen.

mfuse
Posts: 3
Joined: 06 Dec 2017, 13:27
First name(s): Marco
Last name(s): Fusè
Affiliation: SNS
Country: Italy

Re: Calculating Full Dipole Moment Matrix at Configuration Interaction Singles level

Post by mfuse » 11 Dec 2017, 14:16

Thanks for checking and the precious indication.

I'll try to set up a calculation following your advice.

Marco

hjaaj
Posts: 253
Joined: 27 Jun 2013, 18:44
First name(s): Hans Jørgen
Middle name(s): Aagaard
Last name(s): Jensen
Affiliation: Universith of Southern Denmark
Country: Denmark

Re: Calculating Full Dipole Moment Matrix at Configuration Interaction Singles level

Post by hjaaj » 11 Dec 2017, 16:06

Marco, it was quite easy to implement, so I have just done it. If you download the master branch (instead of the Dalton16 release branch), your CIS quadratic response should work :-)

-- Hans Jørgen.

mfuse
Posts: 3
Joined: 06 Dec 2017, 13:27
First name(s): Marco
Last name(s): Fusè
Affiliation: SNS
Country: Italy

Re: Calculating Full Dipole Moment Matrix at Configuration Interaction Singles level

Post by mfuse » 12 Dec 2017, 15:44

Dear prof. Jensen,

it works perfectly! Thank you very much for the support and the time!

Marco

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