How to compute electric and magnetic transition.....

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marand71
Posts: 12
Joined: 03 Mar 2015, 12:55
First name(s): Marcin
Last name(s): Andrzejak
Affiliation: Theoretical Chemistry Department, Jagiellonian University
Country: Poland

How to compute electric and magnetic transition.....

Post by marand71 » 02 Mar 2016, 09:38

Dear users and developers!

I have stumbled across a rather unexpected problem. I have been trying to obtain the electric transition dipole moments from the ground state to the excited states, and the magnetic transition dipole moments between the excited states.

I have been able to get either of the properties in a separate job. However, when I tried to do it in one calculations, the program did not report the electric transition dipole moments in the output file, although no error message was given.

I need to obtain both properties in one job so that I can be sure that the phases of the wavefunctions of the excited states are the same for both properties, as their relative signs are essential for simulating the MCD spectra, which is my ultimate goal.

I actually hope there is something wrong with the input file, and there may be a simple solution to this problem... Please, help me out with this one.
Best regards
Marcin Andrzejak

I include the input and output files from my calculations. The file names are rather self-explanatory :)
Attachments
dipel_dipmag.out
Both properties together (the input pasted at the beginning of the output file dut to the number of attachments limit)
(101.81 KiB) Downloaded 166 times
dipmag.out
Magnetic transition dipole moments between the excited states
(81.97 KiB) Downloaded 182 times
dipmag.dal
Magnetic transition dipole moments between the excited states
(200 Bytes) Downloaded 177 times
dipel.out
Electric transition dipole moments
(78.98 KiB) Downloaded 174 times
dipel.dal
Electric transition dipole moments
(175 Bytes) Downloaded 169 times

olav
Posts: 143
Joined: 28 Aug 2013, 06:20
First name(s): Olav
Last name(s): Vahtras

Re: How to compute electric and magnetic transition.....

Post by olav » 02 Mar 2016, 11:24

For historical reasons it is not possible to run linear and quadratic calculations in one go. The best advice I can offer you is that you first run the linear response and restart the quadratic response from the linear response.
e.g.

Code: Select all

$ dalton lrcalc mol
$ dalton -r lrcalc_mol qrcalc mol
Verify that the tar file from the first calculations contains RSPVEC.

Code: Select all

$ tar tvfz lrcalc_mol.tar.gz
Whenever a response vector is needed the program checks if a converged vector is on the file RSPVEC first, and uses that if it is found, otherwise it is recalculated. This way you are sure that the phases are consistent between the calculations.

Regards,
Olav

marand71
Posts: 12
Joined: 03 Mar 2015, 12:55
First name(s): Marcin
Last name(s): Andrzejak
Affiliation: Theoretical Chemistry Department, Jagiellonian University
Country: Poland

Re: How to compute electric and magnetic transition.....

Post by marand71 » 02 Mar 2016, 14:38

Dear Olav, I have tried to make Dalton work in the way you described, but it seems that there is no option -r allowed as a swich for dalton. It is not listed in the manual. When I used the -r switch, the program listed the available switches/options and stopped working.

I am using Dalton 2015.
Pls, guide me further
Marcin

olav
Posts: 143
Joined: 28 Aug 2013, 06:20
First name(s): Olav
Last name(s): Vahtras

Re: How to compute electric and magnetic transition.....

Post by olav » 02 Mar 2016, 14:53

Sorry , should be "-f" for restart

Olav

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