MRChem-v1.0.0-alpha1: Pre-release

Pre-release

Pre-release

stigrj released this 05 May 15:59

· 46 commits to release/1.0 since this release

051552d

Features

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

Assets 2