Problems with vibrational analysis with DFT and PCM

 Posts: 45
 Joined: 27 Aug 2013, 16:37
 First name(s): Stephan P. A.
 Last name(s): Sauer
 Affiliation: Department of Chemistry, University of Copenhagen
 Country: Denmark
 Contact:
Problems with vibrational analysis with DFT and PCM
Hi everybody,
we are trying to do run a geometry optimization and vibrational analysis of a molecule in PCM at the DFT level, but have problems. Apparently one has to use numerical derivatives for the Hessian. But asking for this we get a
"MEMCHK ERROR, not a valid memget id in work(kalloc1)". See the attached output file, which also includes in the input files.
But maybe we are using the wrong keywords to get this.
Any help would be appreciated.
Stephan
we are trying to do run a geometry optimization and vibrational analysis of a molecule in PCM at the DFT level, but have problems. Apparently one has to use numerical derivatives for the Hessian. But asking for this we get a
"MEMCHK ERROR, not a valid memget id in work(kalloc1)". See the attached output file, which also includes in the input files.
But maybe we are using the wrong keywords to get this.
Any help would be appreciated.
Stephan
 Attachments

 opt1_vand.out
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 magnus
 Posts: 477
 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: Problems with vibrational analysis with DFT and PCM
Looks like a bug which is possibly connected with switches between symmetries during numerical differentiation. Unfortunately, turning off symmetry doesn't work because of another bug.
In any case, I would run this in two steps. First do a geometry optimization and then perform vibrational analysis using the optimized geometry (and numerical Hessian).
In any case, I would run this in two steps. First do a geometry optimization and then perform vibrational analysis using the optimized geometry (and numerical Hessian).

 Posts: 45
 Joined: 27 Aug 2013, 16:37
 First name(s): Stephan P. A.
 Last name(s): Sauer
 Affiliation: Department of Chemistry, University of Copenhagen
 Country: Denmark
 Contact:
Re: Problems with vibrational analysis with DFT and PCM
Hi Magnus,
thanks for looking at this. Unfortunately, running it in two steps does not help either. It runs in the same bugs. It is a bit strange, because it must mean, that nobody does DFT/PCM geometry optimizations with Dalton.
Stephan
thanks for looking at this. Unfortunately, running it in two steps does not help either. It runs in the same bugs. It is a bit strange, because it must mean, that nobody does DFT/PCM geometry optimizations with Dalton.
Stephan
 magnus
 Posts: 477
 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: Problems with vibrational analysis with DFT and PCM
Sorry I didn't mean to imply that it works if you run out in two steps. That was to avoid the calculation of a numerical Hessian in the geometry optimization step where it is not needed.
The geometry optimization works if you do not ask for the numerical Hessian. However, it is done with a fixed cavity according to Kenneth and I'm not exactly sure what the implication of that is.
The error you get is because of a bug in the calculation of the numerical Hessian when you include PCM.
The geometry optimization works if you do not ask for the numerical Hessian. However, it is done with a fixed cavity according to Kenneth and I'm not exactly sure what the implication of that is.
The error you get is because of a bug in the calculation of the numerical Hessian when you include PCM.
 magnus
 Posts: 477
 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: Problems with vibrational analysis with DFT and PCM
If the bug is related to switching symmetry as I suspect then perhaps it can be avoided if symmetry detection is turned off. Unfortunately specifying "NoSymmetry" in the molecule file is not enough.

 Posts: 45
 Joined: 27 Aug 2013, 16:37
 First name(s): Stephan P. A.
 Last name(s): Sauer
 Affiliation: Department of Chemistry, University of Copenhagen
 Country: Denmark
 Contact:
Re: Problems with vibrational analysis with DFT and PCM
And you do not happen to know where I could turn it off hardcode in the program?

 Posts: 181
 Joined: 24 Sep 2014, 08:36
 First name(s): yan
 Last name(s): xiong
 Affiliation: CENTRAL CHINA NORMAL UNIVERSITY
 Country: China
Re: Problems with vibrational analysis with DFT and PCM
GAMESS can easily incorporate PCM into DFT and TDDFT calculations, and I just have successfully tried a UHF spinflip TDDFT geometry optimization of a pesticide molecule for its triplet state in water, obtaining 5 states preset.
I will look into the ssquared.
Perhaps I also can use the geometry obtained for adiabatically using pcm for its phosphorescence calculation, vertical or adiabatic, in water with Dalton.
I will look into the ssquared.
Perhaps I also can use the geometry obtained for adiabatically using pcm for its phosphorescence calculation, vertical or adiabatic, in water with Dalton.
Last edited by xiongyan21 on 12 Oct 2019, 12:17, edited 5 times in total.
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