Questions tagged [electron-density]
The electron-density tag has no usage guidance.
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How to generate a 3D electron density surface from fchk file using GaussView 6 without Gaussian
I tried to generate a density surface (the one from red to blue) for Clothianidin, but GaussView 6 gives me errors.
I am using GaussView 6.0 without Gaussian installed on the same machine. Gaussian16 ...
8
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Which software is suitable for visualizing the electron wavefunctions in a crystal?
I'd like to use the tight-binding model with a linear combination of atomic orbitals.
It should show the full energy bands, as well as the spatial probability distribution for each eigenfunction of ...
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Calculating the electrostatic potential of a molecule: what is a good 3D Poisson equation solver? [closed]
I was wondering if anybody can recommend an easy-to-use library/program to solve the 3D Poisson equation $\nabla^2 V(r,\theta,\phi) = \rho(r,\theta,\phi)$ with vanishing solutions at infinity:
$$V(r,\...
4
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One-to-one correspondence between electron density and external (Coulomb) potential
I calculated the electron density of a molecule by a DFT software (Gaussian 16) with a standard setting in terms of the basis set and hybrid functional. After that calculation, I viewed the plot about ...
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Can a CHGCAR file be converted into a CIF file?
A .cif file can be used for multiple purposes and is a more generic format to store atomic data.
7
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2
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How to process electron-density data from a CHGCAR for better handling?
We all know that Vesta helps us visualize the electron clouds present in the CHGCAR data, but I am looking for a better way to process the electron-density data we get in a CHGCAR file for compact ...
7
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2
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What is the format of the electron-density data in a CHGCAR file?
Rephrasing the above, what is the pattern in which the electron-density data is stored in the CHGCAR file?
I understand that the electron density data in a CHGCAR file is in the form of a 3D Fortran ...
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Is "Valence Electron Density" and "Electron Density" data of a molecule the same thing? [closed]
I'm wondering specifically in the context of calculating physical properties from valence-electron-density data using DFT, MD, and or ML (machine learning).
9
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Can I have a bond formed for only one spin?
I'm making a topological analysis of a nanotube interacting with some metals.
The steps for the calculations were:
Optimizing the geometry (I am using SIESTA code).
Obtain the electronic density for ...
15
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Interpreting electron localization function (ELF) results
Studying the interaction of a boron-nitride nanostructure with lead, we calculated the wave function using Gaussian software (single point energy with basis-set mix 6-311G++/lanl2dz and hseh1pbe ...