How to use SIRIFC

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Addiw7
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First name(s): Dawid
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How to use SIRIFC

Post by Addiw7 » 09 Feb 2019, 18:27

Dear Dalton Users,

I would like to perform one-photon absorption energies and oscillator strength but with the DSCF and
properties calculations separately.

If I do DSCF and properties together in one input (see attached file), I get the exc. energy and osc. strength
of 3.875 eV and 0.774 for the first excited state.

If I do them separately and use SIRIFC file in the latter calculations (see attached files), I get the
exc. energy and osc. strength of 7.142 eV and 1.382.

From the general knowledge of my system, the latter answer is simply wrong.

I think that I start with properties calculations in a wrong way using SIRIFC file. What is wrong then?

Best regards,
Dawid Grabarek
Attachments
together.dal
SCF and properties run together
(244 Bytes) Downloaded 11 times
scf-only.dal
(185 Bytes) Downloaded 9 times
properties-only.dal
(267 Bytes) Downloaded 10 times

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magnus
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First name(s): Jógvan Magnus
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Re: How to use SIRIFC

Post by magnus » 09 Feb 2019, 18:35

Replace SIRIFC with NEWORB, or you can use the more intuitive restart option:

Code: Select all

**WAVE FUNCTIONS
.DFT
CAMB3LYP
.RESTART
and then provide the restart files through the dalton script using the -f option, e.g.:

Code: Select all

dalton -f scf-only.tar.gz -dal properties-only.dal -mol molecule.mol

Addiw7
Posts: 75
Joined: 05 Apr 2016, 17:47
First name(s): Dawid
Last name(s): Grabarek
Affiliation: Wroclaw University of Technology
Country: Poland

Re: How to use SIRIFC

Post by Addiw7 » 09 Feb 2019, 18:44

magnus wrote:
09 Feb 2019, 18:35
Replace SIRIFC with NEWORB,
I tried that but then I need SIRIUS.RST instead of SIRIFC file and still the same issue appears unless I do .RUN PROPERTIES.
In the latter case, I need only one iteration for SCF to converge but SIRIUS still needs to be called. I will give a try to your last suggestion.

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magnus
Posts: 465
Joined: 27 Jun 2013, 16:32
First name(s): Jógvan Magnus
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Affiliation: Hylleraas Centre, UiT The Arctic University of Norway
Country: Norway

Re: How to use SIRIFC

Post by magnus » 09 Feb 2019, 18:50

Ok, I misunderstood. In that case the restart will not help you either. I would assume that you would not need the **WAVE FUNCTIONS section but not sure if it makes a difference if it is not there.

hjaaj
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Re: How to use SIRIFC

Post by hjaaj » 09 Feb 2019, 20:43

Dawid, if you upload the three output files, I will find out what goes wrong.

Addiw7
Posts: 75
Joined: 05 Apr 2016, 17:47
First name(s): Dawid
Last name(s): Grabarek
Affiliation: Wroclaw University of Technology
Country: Poland

Re: How to use SIRIFC

Post by Addiw7 » 10 Feb 2019, 11:33

Certainly, here are my logs.

If I use .RUN PROPERTIES together with .MOSTART SIRIFC I get this error message

SETORB FATAL ERROR Number of occupied orbitals bigger than total number of orbitals !
Attachments
SIRIFC-wrong.out
Wrong results obtained using SIRIFC for restart
(37.71 KiB) Downloaded 11 times
NEWORB-correct.out
Correct results obtained using NEWORB for restart
(72.59 KiB) Downloaded 12 times
SCF-only.out
Only SCF calculations
(73.69 KiB) Downloaded 11 times
together.out
SCF and PROPERTIES calculations in one input
(84.91 KiB) Downloaded 12 times

hjaaj
Posts: 297
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: How to use SIRIFC

Post by hjaaj » 10 Feb 2019, 22:09

OK, I have now looked at it. The reason for the problem is that I originally implemented SIRIFC for MCSCF. Those who later implemented DFT did not add DFT information to the SIRIFC file (clearly not a priority for them then), therefore the DFT information is not transferred and one gets wrong results. Thus **PROPERTIES and **RESPONSE for DFT only works "together" with **WAVE FUNCTION, the DFT information is then transferred in memory. (By the way, I think your SIRIFC-wrong.out excitation energies therefore are Hartree-Fock excitation energies, based on the CAMB3LYP orbitals.)

So, until someone finds the time to program saving DFT information on SIRIFC and reading it back in, the only way is to not skip the SCF but restart the SCF from the converged orbitals, at the cost of one SCF iteration. By the way, you can also restart the SCF from SIRIFC, would give the same as the start from NEWORB.

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