What are the types of bond orders? - Matter Modeling Stack …
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 …
Scanning two bond lengths G-16 - Matter Modeling Stack Exchange
May 9, 2023 · 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. For example, consider …
Maximum bond length in Vesta - Matter Modeling Stack Exchange
Dec 30, 2022 · 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 …
Lost atoms in LAMMPS - Matter Modeling Stack Exchange
Nov 1, 2022 · 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 …
Is it possible to do a Gaussian redundant scan with some fixed …
Jun 18, 2021 · The last line indicates that the bond (B) between atoms 5 and 6 are scanned (S) with 20 steps of size -0.1 Angstrom. In the image you posted in the question, the bond …
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 …
visualization software - How to add a bond between two atoms in …
Jan 14, 2022 · 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.
density functional theory - How to calculate homolytic bond ...
May 25, 2020 · An experimental colleague asked me how hard it would be to calculate homolytic bond-dissociation energies for different phosphonates which are involved in a …
reference request - Bond Order: When and how is it used today?
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 …
How may I estimate the bond energy of a molecule?
Feb 20, 2025 · 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 …