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)

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

Return type

data

Notes