iodata.formats.gaussianlog module¶

Gaussian Log file format.

To write out the integrals in a Gaussian log file, which can be loaded with this module, you need to use the following Gaussian command line:

scf(conventional) iop(3/33=5) extralinks=l316 iop(3/27=999)

load_one(lit)[source]¶

Load a single frame from a Gaussian Log 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: . The following may be loaded if present in the file: one_ints, two_ints.

Notes

Note that Gaussian writes four-center integrals in chemists’ notation. They will be reordered into physicists’ notation when loading them with IOData.