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Published November 15, 2021 | Version 2021.11.15
Software Open

molssi-seamm/molsystem: Added methods for handling reciprocal space

Creators

  • 1. The Molecular Sciences Software Institute (@MolSSI)
  • 2. University of Notre Dame

Description

  • Added the calculation of the reciprocal space vectors and lengths to the Cell objects to support k-point grids.
  • Enhanced the molecular spin to always provide a value for the multiplicity. If it is not set, use the number of electrons in the system to give a singlet or doublet.
  • Corrected issues with the initial implementation of RDKit.

Files

molssi-seamm/molsystem-2021.11.15.zip

Files (342.0 kB)

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md5:667f8f9e8a0df24ce970b1dcefe23102
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Additional details

Related works

Is supplement to
https://github.com/molssi-seamm/molsystem/tree/2021.11.15 (URL)