iodata.formats.qchemlog module¶

Q-Chem Log file format.

This module will load Q-Chem log file into IODATA.

load_one(lit)[source]¶

Load a single frame from a qchemlog file.

Parameters:: lit (LineIterator) – The line iterator to read the data from.
Return type:: dict
Returns:: result (dict) – A dictionary with IOData attributes. The following attributes are guaranteed to be loaded: atcoords, atmasses, atnums, energy, g_rot, mo, lot, obasis_name, run_type, extra. The following may be loaded if present in the file: athessian.

Notes

load_qchemlog_low(lit)[source]¶

Load the information from Q-Chem log file.