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 …
How may I calculate the bond length between two atoms?
Apr 26, 2021 · Bond formation could be something like 1-P $_ {break}$. You could also run quantum calculations for all possible pairs (or higher order clusters) of atoms or hit the …
What is the method to examine atomic bonds and hydrogen …
May 1, 2025 · Bond path can be straight line or curve, obviously for the latter case the length of bond path is longer than the sum of the distances between BCP and associated two (3,-3) …
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 …
Bond length from infrared spectra? - Matter Modeling Stack …
Jul 26, 2020 · If you know the bond lengths of few such compounds, you can derive a very accurate linear correlation between the bond length and the frequency. So while you can't …
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 …
proteins - From a PDB file, how may I know which atoms have …
Sep 29, 2023 · A bond is present when the distance between two atoms is lower than the sum of the Van der Waals radii of the two atoms. Van der Waals radii are typically looked up from a …
How to carry out BSSE correction in ORCA?
Jan 22, 2025 · 2 I'm working on a diatomic molecule and need to accurately describe its bond dissociation energy. I plan to perform BSSE correction (Counterpoise or some other) for this …
Number of hydrogen bonds - Matter Modeling Stack Exchange
Aug 26, 2024 · I'm studying hydrogen bonds in a water system. The commonly accepted parameters are: D-A distance = 3.5 Å and H-D-A angle = 30°. To analyze the hydrogen bonds, …
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 …