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) …

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 …

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 …

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 …

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 …

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, …

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 …

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 …

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 …

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 …