PCMSolver

[Balogh Szabolcs]

Dear Dirac Community!

First of all let me thank you for your work creating the Dirac program!

Just tried it for the calculation of 13C NMR chemical shift for the model molecule carbontetraiodide and this is the first one which gets really close with -322ppm to the experimental data which is -292ppm.

Other softwares with ZORA, DKH or X2C gave 50-150ppm... 400 ppm off.

Now i will evaluate all the broad options on model molecules and then move to our transition metal metathesis catalysts with Mo and W center.

In my experience the solvent effect can be significant for NMR shifts so i would like to use it.

My question is about the PCMSolver module. It is not set up during Dirac installation however based on the manual Dirac should do it.

zlib verion is 1.2.13, boost is 1.74

What could be the problem? 

I have attached the cmake_output 

Thank you, 

Szabolcs

[Hans Jørgen Aagaard Jensen]

With "./setup --help" you get a list of options. One of them is "--pcmsolver=ON".

Regards, Hans Jørgen.


Fra: <dirac...@googlegroups.com> på vegne af Balogh Szabolcs <sz.b...@gmail.com>
Svar til: "dirac...@googlegroups.com" <dirac...@googlegroups.com>
Dato: fredag den 15. august 2025 kl. 13.12
Til: dirac-users <dirac...@googlegroups.com>
Emne: [dirac-users] PCMSolver


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[Miroslav Iliaš]

Hi,

by default, the "Polarizable Continuum Model via PCMSolver DISABLED".

To enable it, activate the flag  "./setup ... --pcmsolver=ON ... "

M.

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[Balogh Szabolcs]

Thank you both!

My colleague is working on the installation on our cluster and after holidays i will reconfigure also on my computer.

I am very excited about these calculations.