Expand description
QSym² interfaces with Q-Chem.
Modules§
- hdf5
- QSym² interface with Q-Chem HDF5 archives.
Structs§
- QChem
Archive Slater Determinant Source - A serialisable/deserialisable structure containing control parameters for acquiring Slater determinant(s) from a Q-Chem archive file.
- QChem
Archive Vibrational Coordinate Source - A serialisable/deserialisable structure containing control parameters for acquiring vibrational coordinate(s) from a Q-Chem archive file.