Search found 12 matches

by rob
30 Jun 2020, 08:53
Forum: Running Dalton
Topic: NMR calculation of Si(CH3)4 not converged
Replies: 37
Views: 3121

Re: NMR calculation of Si(CH3)4 not converged

Could you please post your entire output file?
by rob
29 Jun 2020, 14:57
Forum: Running Dalton
Topic: NMR calculation of Si(CH3)4 not converged
Replies: 37
Views: 3121

Re: NMR calculation of Si(CH3)4 not converged

I think you're having trouble setting up the cavity correctly. Section 14.1.1 in the manual gives details on how to do that. You have two options: Letting the code put one sphere per atom, with the appropriate radius and scaling factor. Specifying which atoms to put spheres on, and with what radii a...
by rob
28 Feb 2020, 10:33
Forum: Running LSDalton
Topic: BSSE and counterpoise correction in solvent
Replies: 3
Views: 5103

Re: BSSE and counterpoise correction in solvent

Hello Pete, I think you've hit a couple of problems (jackpot?) Problem 1 The monomer cavity is generated when setting phantom atoms. It seems the consensus (see papers attached) is to use the dimer cavity throughout when evaluating CP corrections for BSSE. I've streamlined your example to a water di...
by rob
26 Feb 2020, 09:23
Forum: Running LSDalton
Topic: BSSE and counterpoise correction in solvent
Replies: 3
Views: 5103

Re: BSSE and counterpoise correction in solvent

Hello Pete,
I suspect the ghost atoms are also getting their own sphere. I am unaware of the options to run CP correction with LSDALTON, could you post a minimal example of the .dal and .mol files? I'll then try to troubleshoot.
Thanks!
Roberto
by rob
18 Apr 2019, 21:06
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 84367

Re: Compiling LSDalton with PCM Solver

Yes, this should be fine. Try running:

Code: Select all

ctest --output-on-failure -L ContinousIntegration
to run a subset of the tests and report any errors.
by rob
17 Apr 2019, 21:36
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 84367

Re: Compiling LSDalton with PCM Solver

Ooops! Sorry, should have seen that inconsistency before. The GNU compilers do not recognize the -mkl option, only the Intel compilers do. You can still use MKL with the GNU compilers though. Just make sure that you set the MATH_ROOT environment variable to the install folder for MKL and CMake shoul...
by rob
17 Apr 2019, 16:31
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 84367

Re: Compiling LSDalton with PCM Solver

That's neat, but it won't do. The C++11 availability check in PCMSolver will err on the side of not enabling C++11 unless you tell it to explicitly. Indeed, in the standard output you can see that it is still preferring C++98: cd /home/igors/lsdalton/lsdalton/build/external/pcmsolver-build/src/green...
by rob
17 Apr 2019, 15:54
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 84367

Re: Compiling LSDalton with PCM Solver

Hi again, you need to edit this file: src/pcm/CMakeLists.txt and set -DENABLE_CXX11_SUPPORT=ON at line 23. The PCMSolver submodule own CMake system will check whether your compiler really supports C++11 (GCC 6.3.0 is fully compliant) and enable it. Being 2019, I should probably set C++11 on by defau...
by rob
15 Apr 2019, 14:24
Forum: Installing Dalton
Topic: Compiling LSDalton with PCM Solver
Replies: 60
Views: 84367

Re: Compiling LSDalton with PCM Solver

Hi, Boost 1.55.0 and later are fine with PCMSolver. I am confused as to what version of Boost you actually have installed and is picked up by CMake. I cannot find this information in the logs you posted. So, few questions to help you troubleshoot: 1. Which compilers are you using? Do they support C+...
by rob
16 Sep 2016, 14:24
Forum: Installing Dalton
Topic: Legacy Mac Installation Problem
Replies: 26
Views: 22957

Re: Legacy Mac Installation Problem

Can you try to run a verbose compilation on one process only? Run

Code: Select all

VERBOSE=1 make
and post the section of the output right before the error message.
by rob
30 Mar 2016, 14:07
Forum: General discussions
Topic: How to visualize interlocking spheres?
Replies: 4
Views: 6796

Re: How to visualize interlocking spheres?

You can visualize the molecular cavity using the cavity.off file that DALTON produces and the GeomView software: http://www.geomview.org/
Notice that GeomView will only visualize the cavity and not the molecule itself.
Roberto
by rob
21 Jul 2015, 09:10
Forum: Running Dalton
Topic: What is the default radial grid for DFT in DALTON?
Replies: 1
Views: 4114

What is the default radial grid for DFT in DALTON?

Hi all, I've been trying to compare some PSI4 DFT calculations with DALTON results. From the DALTON manual is extremely clear how to modify all the radial and angular grid parameters (page 272, under the "*DFT INPUT" section) However, the default radial grid and default partitioning scheme are not s...