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reference request - Bond Order: When and how is it used today? - Matter . . . Why Bond Order? Bond order isn't terribly useful to a computationalist directly; however, it can be invaluable for translating Quantum Mechanical results into a framework thats readily understood by experimentalists Experimental chemists tend to make predictions about material properties, reaction feasibility, molecular structure, etc based on a combination of empirical heuristics (e g this
Simulating breaking bonds in molecular dynamics Very short answer: No, classical molecular dynamics cannot break bonds The potential you showed is the most common form of bond, the harmonic potential a k a Hookes law If you have ever broken a bond in QM (calculated a dissociation curve), you know it is a bit tricky, you need to use "unrestricted" settings, meaning, that a given pair of electrons does not need share the same orbital As
What are the types of bond orders? - Matter Modeling Stack Exchange Laplacian Bond Order This method is an extension of the QTAIM (Quantum Theory of Atoms In Molecules) concept of using the Laplacian of the electron density $\nabla^2\rho$ to characterize bonding Standard QTAIM just uses the value of $\nabla^2\rho$ at bond critical points (minimum electron density along the bond, max along orthogonal directions), but these values are unintuitive and often don
Reproduce Dissociation Energy of BH molecule with PySCF I want to reproduce the bond dissociation energy of the BH molecule as stated in the book 'Molecular Electronic Structure Theory' by Helgaker et al, (chapter 8 3 1), using FCI with 1 frozen core or
Lost atoms in LAMMPS - Matter Modeling Stack Exchange HI @Magic_Number, after running with more recorded timestep, I think the main reason is because the molecule pass through zlo and have atom deleted, as result, the bond connecting that atom is lost But I know having a fixed z boundary is possible to run because that's what I found from several lammps papers
computational chemistry - Matter Modeling Stack Exchange I'm a little bit lost with NBO (natural bond orbital) analysis in Gaussian I was told that pop=NBO in Gaussian gives me the charges of atoms, but that the NBO program can give the composition of a "localized orbitals"
one topic per answer - What major advances in theoretical and . . . One big step forward is training machine learning algorithms on the output of DFT calculations, given appropriately rich feature vectors that are insensitive to atom ordering (i e that work even across graph isomorphism, given the covalent bond graph of a molecule) You can see this at work in this paper (I am co-first author -- the paper is out of date by now, there has been a lot of