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Support loading data from Gaussian matrix element files #166
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Seems complicated. There is a C++ code for reading matrix element files |
I'm taking this issue from another thread, see #139.
The Matrix Element File from Gaussian 16 seems to be a replacement (to some extent) for the old formatted checkpoint file. See https://gaussian.com/interfacing/ It seems the matrix element file is binary ("unformatted") and architecture dependent, which makes it challenging, still it contains a lot of interesting data. Here are some potentially useful links to parse binary data in Python:
_autodetect
method in https://www.scm.com/doc/plams/_modules/scm/plams/tools/kftools.htmlThe text was updated successfully, but these errors were encountered: