Search found 29 matches

by sauer
10 Oct 2019, 20:29
Forum: Running Dalton
Topic: Problems with vibrational analysis with DFT and PCM
Replies: 8
Views: 699

Re: Problems with vibrational analysis with DFT and PCM

And you do not happen to know where I could turn it off hard-code in the program?
by sauer
10 Oct 2019, 19:45
Forum: Running Dalton
Topic: Problems with vibrational analysis with DFT and PCM
Replies: 8
Views: 699

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
by sauer
08 Oct 2019, 14:51
Forum: Running Dalton
Topic: Problems with vibrational analysis with DFT and PCM
Replies: 8
Views: 699

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(kalloc-1)". See ...
by sauer
03 Dec 2018, 18:04
Forum: Running Dalton
Topic: Vibrationally-averaged SOPPA(CCSD) polarizability, fortran error: end-of-file CC_FCKH during read
Replies: 2
Views: 792

Re: Vibrationally-averaged SOPPA(CCSD) polarizability, fortran error: end-of-file CC_FCKH during read

Hej Hossam, to be honest, I did not know whether you can use the walk module for SOPPA(CCSD). We used the **NMDDRV module and so far only for spin-spin coupling constants. But, I tried it now myself with your inputs and can see, that the problem is related to the coupled cluster program and has in t...
by sauer
31 Oct 2018, 14:54
Forum: General discussions
Topic: is it possible reboot a SOPPA-CCSD calculation?
Replies: 2
Views: 1368

Re: is it possible reboot a SOPPA-CCSD calculation?

Hola Marcos, well, you are still in the calculation of the CCSD amplitudes. So the question is really, is it possible to restart a CCSD calculation. Well, that depends, as far as I know although I am not an expert on this. The question is whether you still have all the files on the scratch directory...
by sauer
21 May 2017, 08:23
Forum: Running Dalton
Topic: Memory problems (?) ussing SOPPA (shieldings)
Replies: 10
Views: 5617

Re: Memory problems (?) ussing SOPPA (shieldings)

Dear Yan, thanks for trying to reproduce the results, but I think we have located the problem now. Something must have changed in the integral transformation from 2015 to 2016, which prevents Yuly to run a SOPPA calcualtion with large basis sets, but this is not a problem of the SOPPA calculation, b...
by sauer
20 May 2017, 00:03
Forum: Running Dalton
Topic: Memory problems (?) ussing SOPPA (shieldings)
Replies: 10
Views: 5617

Re: Memory problems (?) ussing SOPPA (shieldings)

Hola Yuly,

aqui tienes el output del Dalton 2015. En esta version el calculo funciona pero no en la version 2016. Pero esto no es un problema de SOPPA pero de la transformacion de integrales, como puedes ver en el output de Dalton 2016.

Salu2
Stephan
by sauer
19 May 2017, 08:03
Forum: Running Dalton
Topic: Memory problems (?) ussing SOPPA (shieldings)
Replies: 10
Views: 5617

Re: Memory problems (?) ussing SOPPA (shieldings)

I can reproduce your error now.

It has actually nothing to do with SOPPA but is a memory problem in the integral transformation. I am currently trying to get around it by giving it more memory and by running the same job in 2015.

Best wishes
Stephan
by sauer
17 May 2017, 23:20
Forum: Running Dalton
Topic: Memory problems (?) ussing SOPPA (shieldings)
Replies: 10
Views: 5617

Re: Memory problems (?) ussing SOPPA (shieldings)

Hi Yuly,

thanks, now the calculation started.

By the way, why did you turn off the symmetry in the calculation? You should be able to run it in C2v symmetry, which would make it less demanding. But let's see, whether it works at all on my machine.

Best wishes
Stephan
by sauer
17 May 2017, 20:42
Forum: Running Dalton
Topic: Memory problems (?) ussing SOPPA (shieldings)
Replies: 10
Views: 5617

Re: Memory problems (?) ussing SOPPA (shieldings)

Hi Yuly,

sorry, no aug-cc-pVTZ-lresc does not have Au. You need to send me your basis set file and then I can run it.

Best wishes
Stephan
by sauer
17 May 2017, 15:58
Forum: Running Dalton
Topic: Memory problems (?) ussing SOPPA (shieldings)
Replies: 10
Views: 5617

Re: Memory problems (?) ussing SOPPA (shieldings)

Hi Yuly,
I am trying to reproduce your error on my machine, but I do not have the basis set. This is not part of the Dalton distribution. Could you send me the basis set files, and then I can try to reproduce your error.
Best wishes
Stephan
by sauer
13 Jul 2016, 10:24
Forum: Running Dalton
Topic: SOPPA ECD
Replies: 5
Views: 8347

Re: SOPPA ECD

Hi Rika, sorry for that. I forgot to ask one of my students to change this. Besides I was not aware of the fact, that Hans Jørgen would publish an update. Anyway, it is easy to fix. You have to edit abacus/abadrv.F. Around line 1852 you will find IF (OECD) THEN WRITE(LUPRI,'(A)') ' Incompatible inpu...
by sauer
07 Jun 2016, 22:36
Forum: Running Dalton
Topic: memory problems using SOPPA (NMR couplings)
Replies: 26
Views: 24162

Re: memory problems using SOPPA (NMR couplings)

Yes, on my computer it works fine with the Dalton 2015 version and 8 GB. So try to get hold of Dalton 2015.

Best wishes
Stephan
by sauer
07 Jun 2016, 19:27
Forum: Running Dalton
Topic: memory problems using SOPPA (NMR couplings)
Replies: 26
Views: 24162

Re: memory problems using SOPPA (NMR couplings)

Well, you could try to download and install Dalton 2015. But give me a day and I will try to run your input with my local DALTON 2015 installation in order to see, whether the problem also occurs with that version.

Best wishes
Stephan
by sauer
06 Jun 2016, 15:26
Forum: Running Dalton
Topic: memory problems using SOPPA (NMR couplings)
Replies: 26
Views: 24162

Re: memory problems using SOPPA (NMR couplings)

Hi Oli, Hans Jørgen and Peter, I have now run the input with both the Dalton2016.1 version and the GIT master version. It works with the GIT master version (with 16 GB and with 8GB), but it does not work with the official DALTON2016.1. So it is not that this job would need an unreasonable amount of ...
by sauer
06 Jun 2016, 09:31
Forum: Running Dalton
Topic: memory problems using SOPPA (NMR couplings)
Replies: 26
Views: 24162

Re: memory problems using SOPPA (NMR couplings)

Hi again,

ok. Give me a bit of time and I will install 2016.1 on our computers and run the job again with this version. This will tell us, whether there is a problem with 2016 or with your installation.

Best regards
Stephan
by sauer
03 Jun 2016, 15:08
Forum: Running Dalton
Topic: SOPPA ECD
Replies: 5
Views: 8347

Re: SOPPA ECD

Dear Rika,

I thought that it would work, but I cannot be sure, that someone turned it off for the last release. Could you run a simple test system: water with an STO-3G basis set and send me the output file. I will have a look at it then.

Best wishes
Stephan
by sauer
02 Jun 2016, 21:15
Forum: Running Dalton
Topic: memory problems using SOPPA (NMR couplings)
Replies: 26
Views: 24162

Re: memory problems using SOPPA (NMR couplings)

Dear Oli,

I guess Pete did not see the output file, which you had attached.

Did you manage to run the test suite of Dalton?

Best wishes and let me know, whether you need more help
Stephan
by sauer
01 Jun 2016, 23:28
Forum: Running Dalton
Topic: memory problems using SOPPA (NMR couplings)
Replies: 26
Views: 24162

Re: memory problems using SOPPA (NMR couplings)

Dear Oli, I had not problem running your input on one of our machines. See the output and it was even without 64Bit integers. Although I did not test it, I would expect that it would have worked also with less than the 16 GB of RAM. But as you might notice from the output, I was not using the offici...
by sauer
01 Jun 2016, 21:17
Forum: Running Dalton
Topic: memory problems using SOPPA (NMR couplings)
Replies: 26
Views: 24162

Re: memory problems using SOPPA (NMR couplings)

Dear Oli, I have a few comments: a) yes, Frank's pcJ basis sets would be an alternative to our aug-cc-pVTZ-J. It depends on how large the PSO or SD terms are. If the coupling is dominated by the FC, then go for the aug-cc-pVTZ-J, if PSO and SD are important then you better use the larger pcJ-2 b) Th...
by sauer
15 Dec 2015, 21:26
Forum: Bug reports
Topic: ZPVC of Shielding not Independent of Molecule Orientation
Replies: 12
Views: 15222

Re: ZPVC of Shielding not Independent of Molecule Orientatio

Hi Pete, I am sorry, but Tim cannot confirm anything right now, because he is already off on Xmas vacations back in Germany and I will go myself in a couple of days. But, when he comes back after New Year, we will look into your very useful comment. You are absolutely right, I should have asked him ...
by sauer
12 Feb 2015, 16:26
Forum: Running Dalton
Topic: error in nuclear spin-spin coupling calculation
Replies: 15
Views: 12959

Re: error in nuclear spin-spin coupling calculation

Thanks. I have run some test calculations myself now and I can see that is applies to SOPPA and SOPPA(CCSD) and the PSO and SD terms. Apparently the program tries to solve linear equations, which is should not, because the property gradient is zero, which it notices in the case of HF but not for SOP...
by sauer
12 Feb 2015, 13:43
Forum: Running Dalton
Topic: error in nuclear spin-spin coupling calculation
Replies: 15
Views: 12959

Re: error in nuclear spin-spin coupling calculation

Hi Petko, I have not final solution to that yet, but could you try a coupled of things, which you should try independently? a) could you remove the .ISOTOP 2 2 part of the input? This would tell us, whether the problem is related to using different isotopes, although I doubt it. And if that is the c...
by sauer
24 Oct 2014, 14:54
Forum: Running Dalton
Topic: LR-HF and SOPPA of BH molecule
Replies: 1
Views: 2661

Re: LR-HF and SOPPA of BH molecule

BH is multiconfigurational. Therefore neither HF nor SOPPA will be any good for this molecule. You should perform MCSCF calculations.

Good luck
Stephan