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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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### Description
This is an extension of the issue raised last week (https://github.com/ECP-WarpX/WarpX/issues/5415). That issue was fixed by setting `include_ghosts=False`. I'm now extending the simu…
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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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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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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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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…
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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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Most of the code for using multiple species exists but known and unknown issues exist.
This is the list of known issues:
- [ ] In cpu_acc_transformation the hall term and electron pressure term do…
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Dear Nick,
I could not find a unit for the nonlinear absorption strength and was not able to infer one from the default value. What are its units? Moreover, is there go-to literature to get the n…
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Dear Dr. Liu,
I hope this message finds you well. I recently read your articles on constant potential simulations and those by other researchers. I am currently planning to conduct a first-principl…