MRChem: MultiResolution Chemistry
Authors/Creators
- 1. Hylleraas Centre for Quantum Molecular Sciences, UiT - The Arctic University of Norway
Description
Release statement
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).
Files
MRChemSoft/mrchem-v1.0.0.zip
Files
(1.2 MB)
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md5:55fa076c560215efdf88efb64a4e25a1
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Additional details
Related works
- Is supplement to
- https://github.com/MRChemSoft/mrchem/tree/v1.0.0 (URL)