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 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 …
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 …
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 …
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 …
aimd - How to calculate constraint force for angle constraint in …
May 9, 2023 · In my previous simulations, I used a bond constraint between two atoms, and it was easy to obtain the constraint force by multiplying the output Lagrange multiplier with the …
vasp - How to choose a proper rotation matrix and apply it to …
Nov 20, 2021 · In this paper, they have rotated the unit cell using a rotation matrix, so the axes are aligned with the atomic bonds. I would like to know how they calculated that rotation …
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, …
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 …
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 …