New answers tagged computational-chemistry
1
Please see the following reference:
A. Herman, Modelling Simul. Mater. Sci. Eng. 2004, 12, 21.
It has $H_{vv}$ terms for different orbitals of all elements of the table.
6
You cannot convert gjf files to wfn files: gjf files contain only the input information, wfn files contain some of the output information.
As to the chk file: I guess that you intend to do QTAIM analysis on the file. Many softwares for AIM (eg: the wonderful and free Multiwfn) let you use a chk file (or a fchk file) as input. I don't know if they can save a ...
4
IMHO, this particular comparison is a strange one.
You reference "Comparison of DFT Methods for Molecular Orbital Eigenvalue Calculations" by Zhang and Musgrave, and there are other similar comparisons between density functional orbital methods and ionization potentials and electron affinities.
In general, these Kohn-Sham DFT benchmark papers show that ...
4
You might also look into Force Field X 'Crystal' module (https://ffx.biochem.uiowa.edu/modules/crystal/index.html), unit conventions can be found here (https://ffx.biochem.uiowa.edu/properties-spacegroup.html).
Also, I feel it's important to mention that the code is open source and freely available, useful if you're interested in exactly how the ...
9
In addition to the presentations about CCDC Mercury and Vesta by @andselisk here and later mine about Avogadro could be extended. As described earlier, Avogadro's capability to read .cif files about crystallographic models allows you to extend these via the slab builder to any extent you need (GUI entry Crystallography -> Build -> Slab) and to export them ...
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