Module qchem

Source
Expand description

QSym² interfaces with Q-Chem.

Modules§

hdf5
QSym² interface with Q-Chem HDF5 archives.

Structs§

QChemArchiveSlaterDeterminantSource
A serialisable/deserialisable structure containing control parameters for acquiring Slater determinant(s) from a Q-Chem archive file.
QChemArchiveVibrationalCoordinateSource
A serialisable/deserialisable structure containing control parameters for acquiring vibrational coordinate(s) from a Q-Chem archive file.