Creating a QChem Input File

RevQCMagic has an in-built QChem input file writer.

The writer uses four things to generate an input file:

• Configuration (The Configuration object contains all information which gives a state context, i.e. it contains the nuclei involved, the geometry of the nuclei, the basis set for each atom, etc)
• MetaData (For a QChem input file this is the total charge and the spin.)
• Parameters (These are all of the calculation details such as DFT functional, SCF convergence criteria, etc.)
• FilePath (The filepath to save the input file to.)