Change log

Version 1.0.0 2020-10-28

Added

Installation instructions to README

Changed

Updated MRCPP to v1.3.6

Fixed

Faulty MPI_INTEGER type

Version 1.0.0-alpha3 2020-10-10

Added

Dagger terms in exchange hessian
Screening of exchange contributions

Changed

Updated MRCPP to v1.3.5
Updated XCFun to v2.1.0
Updated parselglossy to v0.7.0
Removed runtest dependency
Removed parselglossy as runtime dependency
Encapsulated MRChem and MRCPP parallelizations

Fixed

Installation path for SAD files
Misc CMake fixes to enable packaging

Version 1.0.0-alpha2 2020-06-29

Added

New JSON output

Changed

Improved mrchem launcher script
Improved documentation
Input keywords for v1 defined and fixed
Updated MRCPP to v1.2.0
Updated XCFun to v2.0.1
Updated nlohmann/json to v3.6.1

Version 1.0.0-alpha1 2020-05-05

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

Version 0.2.2 2019-11-20

Fixed

Updated MRCPP to v1.0.2
OpenMPI error with complex data types

Version 0.2.1 2019-08-12

Fixed

Updated MRCPP to v1.0.1
Eigen installation