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MRChem-v1.0.0: Major release
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@stigrj stigrj released this 28 Oct 10:22
· 3 commits to release/1.0 since this release
v1.0.0
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We are proud to announce the first major release of MRChem!
We added many features, fixed bugs, and improved overall usability of the software.

Features

MRChem can be used for:

  • Hartree-Fock
  • Kohn-Sham DFT (LDA/GGA/hybrid)
  • Restricted (closed-shell) and unrestricted
  • External electric field
  • Ground state energy
  • Dipole moment
  • Quadrupole moment
  • Polarizability (static/dynamic)
  • Magnetizability
  • NMR shielding
  • Density/orbital plots

Usability

The build system and launcher scripts have been rewritten from scratch to ensure
a smooth and productive user experience. The code can be compiled from source
or installed through popular package managers, such as Spack, Conda, EasyBuild.
MRChem can also be used with MolSSI QCEngine and as a Singularity container.

Contributors

Radovan Bast (@bast), Magnar Bjørgve (@bjorgve), Roberto Di Remigio (@robertodr),
Luca Frediani (@ilfreddy), Gabriel Gerez (@Gabrielgerez), Stig Rune Jensen (@stigrj),
Jonas Juselius (@juselius), Rune Sørland Monstad (@runesorland), Peter Wind (@gitpeterwind).

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