How may I calculate the bond length between two atoms?
Apr 26, 2021 · Bond formation could be something like 1-P break b r e a k. You could also run quantum calculations for all possible pairs (or higher order clusters) of atoms or hit the …
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 …
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 …
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 …
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 …
density functional theory - What is the difference between relax …
Mar 31, 2023 · For very simple systems and tasks, such as optimizing the bond length of a diatomic molecule, it is straightforward to parameterize the geometry in terms of a single …
Unrestricted Hartree-Fock : Density matrices initialization
Oct 15, 2023 · I have some results about the energy of H2 as a function of the bond length using Restricted HF (RHF) and Unrestricted HF (UHF) methods. With a zero-initialization of the …
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, …