QChem
Functions to process qchem calculations
- strainjedi.io.qchem.get_vibrations(label, atoms)[source]
Read hessian.
- label: str
Filename w/o .out.
- atoms: class
Structure of which the frequency analysis was performed.
- Returns
VibrationsData object.
- class strainjedi.io.qchem.QChem(restart=None, ignore_bad_restart_file=<object object>, label='qchem', scratch=None, np=1, nt=1, pbs=False, basisfile=None, ecpfile=None, atoms=None, distort={}, app=None, command=None, **kwargs)[source]
Modified version of the ASE QChem calculator
The scratch directory, number of processor and threads as well as a few other command line options can be set using the arguments explained below. The remaining kwargs are copied as options to the input file. The calculator will convert these options to upper case (Q-Chem standard) when writing the input file.
- scratch: str
path of the scratch directory
- np: int
number of processors for the -np command line flag
- nt: int
number of threads for the -nt command line flag
- pbs: boolean
command line flag for pbs scheduler (see Q-Chem manual)
- basisfile: str
path to file containing the basis. Use in combination with basis=’gen’ keyword argument.
- ecpfile: str
path to file containing the effective core potential. Use in combination with ecp=’gen’ keyword argument.