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qcxms / QCxMS

Quantum mechanic mass spectrometry calculation program
https://xtb-docs.readthedocs.io/en/latest/qcxms_doc/qcxms.html
GNU Lesser General Public License v3.0
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Allow usage of electric fields #42

Closed awvwgk closed 2 years ago

awvwgk commented 3 years ago

Enable setting electric fields for the tblite library.

Caller in iniqm/egrad has to pass a field vector in atomic units as optional argument to make use of this feature.

awvwgk commented 2 years ago

Not really that important, can be implemented using the patch at f0fcb75d20db239c77433bbc4af54a3a5d2b279a if needed in the future.

tobigithub commented 2 years ago

@awvwgk probably goes more into physics space, such as https://simion.com/ Thanks for looking into it. T.