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- What are the types of bond orders? - Matter Modeling Stack Exchange
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 characterize bonding Standard QTAIM just uses the value of $\nabla^2\rho$ at bond critical points (minimum electron density along the bond, max along orthogonal directions), but these values are unintuitive and often don
- How may I estimate the bond energy of a molecule?
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 fragment without the other?
- Scanning two bond lengths G-16 - Matter Modeling Stack Exchange
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 the case where you are scanning the bond lengths of C-Cl and C-H in chloromethane The code will first increment the bond length of C-Cl, and will then scan the C-H bond while keeping C-Cl bond constant This will result in a
- How to carry out BSSE correction in ORCA?
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 molecule While Gaussian handles this in a single step, I'm struggling with how to carry out this correction in ORCA
- Generate structure using atomic coordinates - Matter Modeling Stack . . .
10 To understand the new coordinates after altering the bond length of the C-O bonds you can use the below approach: Let us first visualize the positions of all the atoms before and after altering the bond length: The atoms with * are the atoms at the new coordinates after bond altering So imagine a vector from the O atom to the C atom
- Maximum bond length in Vesta - Matter Modeling Stack Exchange
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 lengths between two atomic speci
- Number of hydrogen bonds - Matter Modeling Stack Exchange
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, I plotted the number of hydrogen bond
- Lost atoms in LAMMPS - Matter Modeling Stack Exchange
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 connecting that atom is lost But I know having a fixed z boundary is possible to run because that's what I found from several lammps papers
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