Search found 236 matches

by magnus
20 Oct 2020, 22:03
Forum: Announcements
Topic: Release of the Dalton2020 suite
Replies: 0
Views: 5342

Release of the Dalton2020 suite

Dear Dalton and LSDalton users, The Dalton author group is happy to announce the release of the Dalton2020 suite. New highlighted features in Dalton: MC-srDFT, the first public release of a new hybrid model for combining long-range MCSCF with short-range DFT functionals Core-valence separation (CVS)...
by magnus
18 Sep 2020, 13:02
Forum: Running Dalton
Topic: *CUBE keyword not working
Replies: 1
Views: 297

Re: *CUBE keyword not working

Unfortunately, it looks like this functionality is broken in the latest version. Thanks for reporting it. I've created an issue: https://gitlab.com/dalton/dalton/-/issues/153 As an alternative, you can use the molden.inp file that Dalton provides. I'm not sure but I believe the molden format can als...
by magnus
04 Sep 2020, 16:18
Forum: Running Dalton
Topic: vib analysis + mp2 + optimize: beginners questions.
Replies: 2
Views: 1226

Re: vib analysis + mp2 + optimize: beginners questions.

Sorry for the late reply. I'm not sure that I understand your first question. Are you saying that the input that you provide does not work? If that is the case, can you provide the error (for example upload the output file)? Just an FYI regarding numerical differentiation. If analytical gradients ar...
by magnus
06 Aug 2020, 15:34
Forum: Installing Dalton
Topic: lsdalton 2018 build error - missing xcfun
Replies: 5
Views: 1781

Re: lsdalton 2018 build error - missing xcfun

Yes, that is correct. Version 2018.0 is the latest stable version of lsdalton.
by magnus
06 Aug 2020, 14:33
Forum: Installing Dalton
Topic: lsdalton 2018 build error - missing xcfun
Replies: 5
Views: 1781

Re: lsdalton 2018 build error - missing xcfun

I think the problem is that the submodules have been removed recently. Can you try the following?

Code: Select all

git clone --recursive -b v2018.0 https://gitlab.com/dalton/lsdalton.git
by magnus
29 Jul 2020, 11:34
Forum: Installing Dalton
Topic: Tests time out after build
Replies: 9
Views: 1694

Re: Tests time out after build

At the moment, we test GCC 5-10 but only one per major version. We use Fedora docker images for this. In all cases, we use OpenBLAS together with the system native LAPACK. Not sure which versions though. The warning you get looks like it could be related to the fact that BLAS has been compiled with ...
by magnus
28 Jul 2020, 19:33
Forum: Installing Dalton
Topic: Tests time out after build
Replies: 9
Views: 1694

Re: Tests time out after build

Great! The benchmark tests are known to fail so I wouldn't worry about those failing.

I thought that we used OpenMPI v3 in our CI but it turns out that we do not. So while I'd expect it to work in general, I cannot say for sure. We use OpenMPI v1.8, v2.1, and v4.0, so those should work.
by magnus
27 Jul 2020, 14:39
Forum: Installing Dalton
Topic: Tests time out after build
Replies: 9
Views: 1694

Re: Tests time out after build

I just noticed that you didn't specify "--cxx=mpicxx" in the setup command. Not sure if this will cause errors but perhaps worth a try.
by magnus
27 Jul 2020, 14:33
Forum: Installing Dalton
Topic: Tests time out after build
Replies: 9
Views: 1694

Re: Tests time out after build

Yes, --mkl is for Intel compilers only. The CMake output looks ok, except that I would expect a message about which BLAS and LAPACK it found. Anyway it would not be able to finish the build without them. It would be good to know whether or not it is related to MPI, so could you try to run serially (...
by magnus
23 Jul 2020, 13:17
Forum: Installing Dalton
Topic: Tests time out after build
Replies: 9
Views: 1694

Re: Tests time out after build

Yes, it is supported. Could you provide the CMake output from when you run the setup command? There should be a file called setup_cmake_output in your build directory.
by magnus
18 May 2020, 18:45
Forum: Running Dalton
Topic: Print Darwin and Mass-velocity corrections for single point run
Replies: 2
Views: 1226

Re: Print Darwin and Mass-velocity corrections for single point run

Run the calculation with the keyword ".RUN PROPERTIES" under the "**DALTON INPUT" section.
by magnus
01 May 2020, 15:19
Forum: General discussions
Topic: How to compute phosphorescence rates
Replies: 2
Views: 2426

Re: How to compute phosphorescence rates

I'm don't know if such a tutorial exists. Also I cannot help you with the choice of best method. I'd recommend that you do a literature search for that. With respect to the input, you need a structure like this (where of course the ... in the wavefunction part has to be changed to something reasonab...
by magnus
11 Apr 2020, 10:47
Forum: Installing Dalton
Topic: Test Failures after Building Dalton 2020
Replies: 7
Views: 3551

Re: Test Failures after Building Dalton 2020

I would say that your build is ok. The benchmark tests time out, and the one that doesn't time out, runs out of memory. Also those tests have not been maintained and therefore may not be up-to-date with recent modifications of the output etc. The other two tests are probably failing due to Python 2 ...
by magnus
10 Apr 2020, 10:28
Forum: Installing Dalton
Topic: Test Failures after Building Dalton 2020
Replies: 7
Views: 3551

Re: Test Failures after Building Dalton 2020

Dalton2020 has not been released yet so expect issues like this. I would recommend that you do not use it for production calculations.
by magnus
08 Apr 2020, 10:58
Forum: Running Dalton
Topic: MEMCHK ERROR
Replies: 6
Views: 2995

Re: MEMCHK ERROR

Actually that looks weird. It looks like the launch script is from a really old version of Dalton.
by magnus
08 Apr 2020, 10:25
Forum: Running Dalton
Topic: MEMCHK ERROR
Replies: 6
Views: 2995

Re: MEMCHK ERROR

I noticed that you're using a development version. This is not recommended for production calculations.
by magnus
08 Apr 2020, 10:22
Forum: Running Dalton
Topic: MEMCHK ERROR
Replies: 6
Views: 2995

Re: MEMCHK ERROR

Give Dalton more memory by using the "-mb" or "-gb" option which is memory in MB or GB, respectively. For example:

Code: Select all

dalton -gb 2 -mol ScB3_631gdp_optim.mol -dal ScB3_optvib_c2v_cas44.dal
by magnus
29 Mar 2020, 19:23
Forum: Running Dalton
Topic: Which test illustrates SHG calculation in Dalton
Replies: 46
Views: 20255

Re: Which test illustrates SHG calculation in Dalton

Then what exactly are you interested in? What is the point of your posts? This is a Dalton support forum so please stop posting unless you want support.
by magnus
06 Mar 2020, 11:16
Forum: Running Dalton
Topic: Which test illustrates SHG calculation in Dalton
Replies: 46
Views: 20255

Re: Which test illustrates SHG calculation in Dalton

Polarizable embedding is a QM/MM type embedding so it requires that you explicitly include statistical sampling of structures, e.g., through molecular dynamics. I recommend this tutorial paper if you're interested: https://onlinelibrary.wiley.com/doi/full/10.1002/qua.25717 Of course the easy way to ...
by magnus
03 Mar 2020, 16:10
Forum: Running Dalton
Topic: Dalton aborts w/ segfault for ANY calculations
Replies: 7
Views: 4607

Re: Dalton aborts w/ segfault for ANY calculations

I'm very sorry! I didn't notice until now that you had replied :oops: This segfault is really puzzling. It seems that it doesn't even complete the printing of author names. This is on Ubuntu, right? Which version is it? The only next step I can think of is to try again in debug mode to see if that t...
by magnus
03 Mar 2020, 06:23
Forum: Running Dalton
Topic: Which test illustrates SHG calculation in Dalton
Replies: 46
Views: 20255

Re: Which test illustrates SHG calculation in Dalton

The error message tells you what is wrong:
STOP ERROR: potential input file not found
It's because you took the dal file from a polarizable embedding test which requires a potential input file. Removing the ".PEQM" keyword will disable polarizable embedding.
by magnus
28 Feb 2020, 15:11
Forum: Running Dalton
Topic: Dalton aborts w/ segfault for ANY calculations
Replies: 7
Views: 4607

Re: Dalton aborts w/ segfault for ANY calculations

Yes, that is normal. Can you either attach the DALTON.OUT file from the scratch directory, or run the calculation again as follows: /path/to/dalton/build/dalton -dal energy_symm.dal -mol H2O_cc-pVDZ.mol -o test.out and attach the test.out file. The "-o [filename]" option redirects the output from Da...
by magnus
27 Feb 2020, 23:28
Forum: Running Dalton
Topic: Transition moments with CCQR2R
Replies: 2
Views: 3657

Re: Transition moments with CCQR2R

From https://doi.org/10.1063/1.475671 it looks like the first value is the transition strength element defined as S_XY^if = 1/2*(<i|X|f><f|Y|i> + <i|Y|f><f|X|i>) and from the code I can see that the second value in parentheses is the square root of S_XY^if if it is positive and minus the square root...
by magnus
27 Feb 2020, 23:00
Forum: Running Dalton
Topic: Dalton aborts w/ segfault for ANY calculations
Replies: 7
Views: 4607

Re: Dalton aborts w/ segfault for ANY calculations

Thanks. This looks ok. Sorry, I only now noticed that you're using the development version. Can you try to check out a released version to see if you still have problems? You can do this by following these steps (from the root of the Dalton distribution): git checkout Dalton2018.2 git submodule upda...
by magnus
27 Feb 2020, 20:04
Forum: Running Dalton
Topic: Dalton aborts w/ segfault for ANY calculations
Replies: 7
Views: 4607

Re: Dalton aborts w/ segfault for ANY calculations

Can you provide some details about your compilation, e.g. the output from the setup step?