We’re rewarding the question askers & reputations are being recalculated! Read more.
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 ...


8

When thinking about orbital energy levels, it is not a good idea to think of them as fixed energy 'levels' that can be filled with electrons. This kind of picture is often found in introductory textbooks, but it is wrong. For example, it is known that even for the Hartree-Fock theory, the energy of a molecule is not a sum of the orbital energies. In this ...


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 ...


3

Coordinates can be accessed using [OBAtom.GetX(),OBAtom.GetY(),OBAtom.GetZ()] look at this Github discussion. If you have a better answer please don't hesitate to answer the question.


2

While people have asked, at the moment, there's no API call to get parameters for various force fields. It's possible to hack the C++ code, of course. (It hasn't been clear to me what such an API call should look like - feel free to suggest something.) There isn't an implementation because a harmonic oscillator and Morse potential are fairly easy to ...


1

SAPT(O) is an amazing tool for partitioning the interaction energies, it yields meaningful values and data. ETS-NOCV is also very good for partitioning the interaction energy, but it does it in a much different way, it yields values that correspond more to the orbital interactions, and more so the sigma and pi orbital mixing (although orca will not partition ...


Only top voted, non community-wiki answers of a minimum length are eligible