Dalton forum

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)...

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...

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...

Yes, that is correct. Version 2018.0 is the latest stable version of lsdalton.

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

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 ...

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.

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.

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 (...

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.

Run the calculation with the keyword ".RUN PROPERTIES" under the "**DALTON INPUT" section.

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...

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 ...

Dalton2020 has not been released yet so expect issues like this. I would recommend that you do not use it for production calculations.

Actually that looks weird. It looks like the launch script is from a really old version of Dalton.

I noticed that you're using a development version. This is not recommended for production calculations.

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

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.

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 ...

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...

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.

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...

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...

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...

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