Questions tagged [electron-density]

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6 votes
1 answer
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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 ...
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  • 121
8 votes
1 answer
92 views

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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16 votes
0 answers
116 views

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,\...
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4 votes
1 answer
126 views

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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5 votes
1 answer
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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.
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  • 1,154
7 votes
2 answers
209 views

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 ...
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  • 1,154
7 votes
2 answers
406 views

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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  • 1,154
9 votes
0 answers
93 views

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).
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9 votes
1 answer
98 views

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 ...
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15 votes
0 answers
415 views

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 ...
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