Search found 414 matches

by taylor
18 Aug 2019, 08:34
Forum: Installing Dalton
Topic: DALTON 2018 on x86_64
Replies: 5
Views: 738

Re: DALTON 2018 on x86_64

Update3 for the 2015 compiler is fine, and most of the time so is 2016.U0 (to my surprise...). No comment on more recent Intel compilers because we have issues with licences that involve a four-way dialog between Intel, Dell, people who are no longer here, and ourselves. Oh, and university purchasin...
by taylor
13 Aug 2019, 07:47
Forum: Running Dalton
Topic: CVS-CC2
Replies: 1
Views: 1414

Re: CVS-CC2

If you are asking about calculating CC anything for open-shell systems, then I am pretty sure there is no functionality in Dalton for doing CC with an open-shell reference function. You can get triplet states by response from a closed-shell reference, but this is probably not what you want. Best reg...
by taylor
08 Aug 2019, 13:15
Forum: Running Dalton
Topic: ZMAT and Symmetry
Replies: 13
Views: 3859

Re: ZMAT and Symmetry

Can I start by suggesting you use A1 and B2 for the "in-plane" irreducible representations? This is consistent with Mulliken's attempt to standardize these things in 1955. It is essential not to blindly accept the labels the program prints out in the C2v and D2h cases. These are not uniquely definab...
by taylor
05 Aug 2019, 06:48
Forum: Running Dalton
Topic: Dimensioning or labelling error (ESR calc)
Replies: 7
Views: 2528

Re: Dimensioning or labelling error (ESR calc)

Just saw this. Thanks for fixing the code in the repository. I posted my solution under Bug Reports last week.

Best regards
Pete
by taylor
30 Jul 2019, 07:35
Forum: Bug reports
Topic: Dimensioning and label generation errors (ESR)
Replies: 1
Views: 1609

Dimensioning and label generation errors (ESR)

I had posted under "Running Dalton" a question about calculation of hyperfine coupling constants in a large system --- 120 atoms, although I only want the hfc for one atom. The problems I encountered relate to generation of labels to be written to file in her1pro.F, and for searching the AOPROPER fi...
by taylor
30 Jul 2019, 06:50
Forum: Running Dalton
Topic: Dimensioning or labelling error (ESR calc)
Replies: 7
Views: 2528

Re: Dimensioning or labelling error (ESR calc)

There are at least two issues that I have uncovered in debugging this, and I think it makes sense to post my findings as a bug report. One could be argued to be an inadequacy, but the other is definitely a bug. So, over to the Bug Reports forum...

Best regards
Pete
by taylor
28 Jul 2019, 23:56
Forum: Running Dalton
Topic: Dimensioning or labelling error (ESR calc)
Replies: 7
Views: 2528

Re: Dimensioning or labelling error (ESR calc)

And I realize should have added that the label does have 8 characters! Not 7. This was my point in the original post --- the label being sought for, like the labels on AOPROPER, have ASCII NULs in them. This comes up in, e.g., Emacs, but I can't speak for what happens when the output file I posted i...
by taylor
26 Jul 2019, 02:18
Forum: Installing Dalton
Topic: Boost/PCMSolver/LSDalton
Replies: 10
Views: 4225

Re: Boost/PCMSolver/LSDalton

Thanks for this! I did a pip install docopt to my pythonmodules directory and at least a modest-sized test case (a substituted phenol) runs successfully. I'll get the student to try it for her molecule later today (she has an exam to deal with first...). I did find the docopt error (eventually) in t...
by taylor
25 Jul 2019, 10:35
Forum: Installing Dalton
Topic: Boost/PCMSolver/LSDalton
Replies: 10
Views: 4225

Re: Boost/PCMSolver/LSDalton

I did not see another error but please note I am only using LSDalton here, not Dalton. I have not tried with Dalton (for the problem we want to study only LSDalton makes sense).

Best regards
Pete
by taylor
25 Jul 2019, 02:56
Forum: Installing Dalton
Topic: Boost/PCMSolver/LSDalton
Replies: 10
Views: 4225

Re: Boost/PCMSolver/LSDalton

Thanks, Radovan, but our installed version of python is 2.7.6, i.e., which python points to /usr/bin/python , which is version 2.7.6. We do have python3 which python3 points to /usr/bin/python3 , which is version 3.4.3. Are you saying that somewhere in some script(s) python3 is explicitly invoked an...
by taylor
25 Jul 2019, 02:44
Forum: Running Dalton
Topic: ZMAT and Symmetry
Replies: 13
Views: 3859

Re: ZMAT and Symmetry

It is inherent in the definitions of the terms in a Z-matrix that dealing with symmetry is complicated. It usually requires introduction of dummy atoms to ensure things like proper ring closure for symmetric rings like benzene, or with linear sections of a molecule. Dalton will detect the (highest s...
by taylor
25 Jul 2019, 02:26
Forum: Running Dalton
Topic: Dimensioning or labelling error (ESR calc)
Replies: 7
Views: 2528

Re: Dimensioning or labelling error (ESR calc)

Errr, I've got .ATOMS specified in the .dal file ?

Best regards
Pete
by taylor
24 Jul 2019, 06:53
Forum: Running Dalton
Topic: Dimensioning or labelling error (ESR calc)
Replies: 7
Views: 2528

Dimensioning or labelling error (ESR calc)

I am trying to run a calculation for a nitrogen hyperfine coupling constant on a large system (C60--C59N). As the attached output shows, there is some problem with the property labels generated for the files. ASCII NULs appear in some labels both in the files and in the labels that are searched for ...
by taylor
18 Jul 2019, 02:08
Forum: Installing Dalton
Topic: Boost/PCMSolver/LSDalton
Replies: 10
Views: 4225

Re: Boost/PCMSolver/LSDalton

By getting our sysadmin to delete the installed boost (no idea whose work that might screw up, so it's not a permanent solution...) I can get the code to build using the above setup command. However, an attempt to use PCM functionality produces an error Error: Error: Getkw::Getkw, line 34 in /home/t...
by taylor
08 Jul 2019, 19:19
Forum: Installing Dalton
Topic: Boost/PCMSolver/LSDalton
Replies: 10
Views: 4225

Boost/PCMSolver/LSDalton

I had originally posted the problem here in another topic that seemed closely related: in retrospect that was a bad move because my issue has diverged from the one in the original topic. I am not able to build LSDalton with PCMSolver. Originally this appeared to be a problem with the local Boost ins...
by taylor
03 Jul 2019, 15:59
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 12954

Re: Compiling LSDalton with PCM Solver

I have tried adding the line -DBUILD_CUSTOM_BOOST=ON to src/pcm/CMakeLists.txt but all that happens now is I get No rule to make target `/home/taylor/src/2018/lsdalton/external/pcmsolver/include/custom_boost', needed by `include/CMakeFiles/generate-config-hpp'. Stop. So clearly this is not enough to...
by taylor
27 Jun 2019, 08:02
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 12954

Re: Compiling LSDalton with PCM Solver

But what about the build finding the boost libraries in their default location? Does it make more sense to "hide" these or set the directories explicitly to null values (as well as trying to force a local boost headers build)?

Best regards
Pete
by taylor
26 Jun 2019, 05:33
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 12954

Re: Compiling LSDalton with PCM Solver

Does not work for me, but I get a new error (see below). In this case, having enabled CXX11 support in pcm/CMakeFiles.txt, I did not use the directive on the setup command line. by the way. cd /home/taylor/src/2018/lsdalton/build_solv/external/pcmsolver-build/src/green && /apps/intelmpi/5.1/compiler...
by taylor
25 Jun 2019, 08:25
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 12954

Re: Compiling LSDalton with PCM Solver

I am not able to build LSDalton with PCMsolver, even after (I think) following the various suggestions. With the setup command # setup command was executed 25-June-2019 14:22:01 ./setup --fc=mpiifort --cc=mpiicc --cxx=mpiicpc --type=release --omp --scalapack --blacs intelmpi --explicit-libs=-lmkl_sc...
by taylor
15 Sep 2018, 04:35
Forum: Running Dalton
Topic: Calculating hyperfine structure constants for first EXCITED state of a diatomic
Replies: 9
Views: 3285

Re: Calculating hyperfine structure constants for first EXCITED state of a diatomic

You also need to be aware that there are very considerable "core polarization" and core correlation effects in alkali-metal dimers, especially with heavier alkali metals. I am less optimistic that MCSCF will do well for these properties because such effects must be important near the nuclei. This is...
by taylor
16 Jul 2018, 02:41
Forum: Bug reports
Topic: Molden input file in Jmol
Replies: 0
Views: 6067

Molden input file in Jmol

I have encountered what is at least an idiosyncrasy, if not some type of bug, when reading the Molden input file generated by a Dalton run into Jmol. (I do this because the MO display is much nicer in Jmol than in Molden). If the file generated by Dalton contains a [GEOCONV] section, listing the ene...
by taylor
29 Jun 2018, 04:37
Forum: Installing Dalton
Topic: Compilation problems - cannot open source file "bits/c++config.h"
Replies: 3
Views: 3185

Re: Compilation problems - cannot open source file "bits/c++config.h"

When you post outputs, could you please upload the files, or perhaps format them as code fragments? In a long posting of the form <some output> Interspersed user comment <some more output> it is easy to miss the comments! It looks like some compiler/version mismatch(es) here. The c++configs.h file i...
by taylor
02 Apr 2018, 12:58
Forum: Running Dalton
Topic: Problems obtaining g-tensor in MCSCF calculation
Replies: 1
Views: 1808

Re: Problems obtaining g-tensor in MCSCF calculation

First, if you would like to have exact tetrahedral symmetry, a better specification is to use D 2 symmetry. In this case you would specify Generators=2 XY XZ to impose two-fold rotational symmetry around (respectively) the z and the y axis. Two-fold rotation around the x axis is then generated autom...
by taylor
20 Dec 2016, 08:13
Forum: Running Dalton
Topic: Error running DFT : Segmentation fault
Replies: 4
Views: 4607

Re: Error running DFT : Segmentation fault

Unfortunately a SIGSEGV does not always mean a segmentation fault: various compilers/systems use some error labels as a general message (this can happen when Dalton internally calls an abort through its own routine, say if an input error is detected, although I do not think that is happening in this...
by taylor
19 Dec 2016, 14:10
Forum: Installing Dalton
Topic: DALTON2016.2 Is Built on macOS Sierra Although C Compiler...
Replies: 19
Views: 14616

Re: DALTON2016.2 Is Built on macOS Sierra Although C Compile

Just checking, is this a Dalton build problem? Or a GAMESS build problem on Windows HPC server, which it seemed you already had working? This is the Dalton mailing list! It is not the MPI mailing list, it is not the Mac OS mailing list, it is not the GAMESS mailing list, and it is not the Windows HP...