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.

Returns

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.

Return type

data

Notes

load_qchemlog_low(lit)[source]

Load the information from Q-Chem log file.

Return type

dict