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
How to use SIRIFC
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- Posts: 63
- Joined: 05 Apr 2016, 17:47
- First name(s): Dawid
- Last name(s): Grabarek
- Affiliation: Wroclaw University of Technology
- Country: Poland
How to use SIRIFC
- Attachments
-
- together.dal
- SCF and properties run together
- (244 Bytes) Downloaded 2 times
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- scf-only.dal
- (185 Bytes) Downloaded 2 times
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- properties-only.dal
- (267 Bytes) Downloaded 3 times
- magnus
- Posts: 447
- Joined: 27 Jun 2013, 16:32
- First name(s): Jógvan Magnus
- Middle name(s): Haugaard
- Last name(s): Olsen
- Affiliation: Hylleraas Centre, UiT The Arctic University of Norway
- Country: Norway
Re: How to use SIRIFC
Replace
and then provide the restart files through the dalton script using the -f option, e.g.:
SIRIFC
with NEWORB
, or you can use the more intuitive restart option:
Code: Select all
**WAVE FUNCTIONS
.DFT
CAMB3LYP
.RESTART
Code: Select all
dalton -f scf-only.tar.gz -dal properties-only.dal -mol molecule.mol
-
- Posts: 63
- 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
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.
- magnus
- Posts: 447
- Joined: 27 Jun 2013, 16:32
- First name(s): Jógvan Magnus
- Middle name(s): Haugaard
- Last name(s): Olsen
- Affiliation: Hylleraas Centre, UiT The Arctic University of Norway
- Country: Norway
Re: How to use SIRIFC
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.-
- Posts: 287
- 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
Dawid, if you upload the three output files, I will find out what goes wrong.
-
- Posts: 63
- 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
Certainly, here are my logs.
If I use
If I use
.RUN PROPERTIES
together with .MOSTART SIRIFC
I get this error messageSETORB FATAL ERROR Number of occupied orbitals bigger than total number of orbitals !
- Attachments
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- SIRIFC-wrong.out
- Wrong results obtained using SIRIFC for restart
- (37.71 KiB) Downloaded 3 times
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- NEWORB-correct.out
- Correct results obtained using NEWORB for restart
- (72.59 KiB) Downloaded 3 times
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- SCF-only.out
- Only SCF calculations
- (73.69 KiB) Downloaded 3 times
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- together.out
- SCF and PROPERTIES calculations in one input
- (84.91 KiB) Downloaded 4 times
-
- Posts: 287
- 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
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.
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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