Search found 5 matches

by stefan
14 Sep 2016, 15:19
Forum: Running Dalton
Topic: Divergence in Symmetric Orthogonalization with MCSCF
Replies: 3
Views: 7435

Re: Divergence in Symmetric Orthogonalization with MCSCF

hi, Thanks for telling me about MPI. I didn't realize that the MCSCF part of the code was not MPI parallelized. just a quick note. The CI-part of the MCSCF code is MPI-parallelized if you use LUCITA as CI module but that is not the default option (and thus not the case for your calculation). Using L...
by stefan
23 Mar 2016, 14:10
Forum: Running Dalton
Topic: Lucita MXTSOB
Replies: 1
Views: 4558

Re: Lucita MXTSOB

Dear Jacek, in principle you can change it to 50 and the code should still work (It's my comment in the .h file ;)). Could you please post your output file and any standard error/output file if available? Anyways, what would be the required value of MXTSOB to get your calculation going? I would firs...
by stefan
04 Mar 2015, 10:22
Forum: Installing Dalton
Topic: Compilation of Dalton2015.0 fails (Ubuntu14.10 - 32bit)
Replies: 7
Views: 13697

Re: Compilation of Dalton2015.0 fails (Ubuntu14.10 - 32bit)

hi again, after careful checking, it turns out that to do it 100% correctly, one needs to define an additional integer of mpi_address_kind that takes care of the offset in the one-sided communication call. "offset_mat" is also used to read from a file and thus needs to have the mpi_offset_kind. here...
by stefan
04 Mar 2015, 10:05
Forum: Installing Dalton
Topic: Compilation of Dalton2015.0 fails (Ubuntu14.10 - 32bit)
Replies: 7
Views: 13697

Re: Compilation of Dalton2015.0 fails (Ubuntu14.10 - 32bit)

hi, you are right that there is an inconsistency in the kind declaration and i will fix it in the release version so that it goes into the next patch. The correct kind should be MPI_OFFSET_KIND. What surprises me is the fact that in your MPI lib, MPI_OFFSET_KIND and MPI_ADDRESS_KIND seem to refer to...
by stefan
02 Dec 2014, 10:41
Forum: General discussions
Topic: (external) basis sets
Replies: 1
Views: 6751

(external) basis sets

dear all, please find below a message from the Molcas developers group (announced by Steven Vancoillie, one of the Molcas developers and sysadmins) that was released last weekend concerning the ANO-RCC basis set. There is a bug for the elements C and Th that you should be aware of. The ANO-RCC basis...