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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 While gaussian handles this in a single step, i'm struggling with how to carry out this correction in orca. 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.
When you are scanning two bond lengths in gaussian, you step once through the first bond scan, and complete stepping through the second bond scan I plan to perform bsse correction (counterpoise or some other) for this molecule This will result in a.
I need some cutoff radii to count bonds between different atoms in my system
When a.cif file is opened in vesta, there are some default values of min and max bond lengths between two atomic speci. 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. In the image you posted in the question, the bond between 5 and 6 is long, so during the scan, the bond length would have to decrease which is why the step size is negative.
No, classical molecular dynamics cannot break bonds The potential you showed is the most common form of bond, the harmonic potential a.k.a 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 Can i estimate the bond energy by running a single gaussian calculation of the fragments at very long separation (say, 40 angstroms)
Or do i have to calculate each fragment without the other?
If you are using gaussian to run your calculations, just output the calculated wave functions and use the multiwfn to run the topology analysis. Thank you for your comment This method is ok now, but why vmd didn't draw the bond in the visualization I have the two atoms without a bond between.
2 i'm working on a diatomic molecule and need to accurately describe its bond dissociation energy
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