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Can the output of the Electron-density operator for detCI@OrbKit be generated in the form of natural orbitals in .WFN/.WFX or MOLDEN format, instead of as gridded data?
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Quick question: for atoms with ECP, e.g., Iodine atoms in def2-ECP basis, the electron density distribution is heavily modified by ECP compared to other all-electron basis. The projection to the minim…
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- Calculate electron density, avg. charge, and ion density consistently when only two of these are specified.
- Use all information in the pulse, not only the spectrum
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When I was testing out the example on the PROFESS website where we optimize the density of fcc Al and plot its electron density, I faced some errors involving the `deft` array types.
Minimal code t…
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Currently, Psi4 supports meta-GGAs that depend on the kinetic energy density.
However, some meta-GGA functionals depend on the laplacian of the electron density in addition to or instead of the kin…
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I work with materials modeling and simulation, and among the software I use is Gabedit. When I use it, I am unable to take full advantage of my device's processing power; in fact, the CPU usage does n…
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Good evening everyone,
I am writing here following Adam Tenderholt advice, whom I contacted, about a possible problem of cclib concerning the parsing of alpha and beta density matrices (construction …
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Hi, I am still learning the code and physics of Hall Thruster (I wrote an issue with the tutorial not long ago) and I have new questions !
1. I did try to study the sensitivity of simulation to the…
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The main inputs required by EOMEE are the electron integrals and density matrices.
We should add some functions to get them from other quantum chemistry packages. For example, the electron integra…
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Hello, everyone,
How to set up a vortex electron beam in the injector block?
I can‘t find vortex about orbital angular momentum in the Users Manual of EPOCH. The following is a example about injec…