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Currently, even COHPs, COBIs, COOPs are computed for bonds that are nearly irrelevant (according to the ICOHP, ICOBI, ICOOP lists). If an additional LOBSTER step would be included to identify these bonds via ICOHP lists only, the run times for very large structures could be drastically reduced.
The text was updated successfully, but these errors were encountered:
Currently, even COHPs, COBIs, COOPs are computed for bonds that are nearly irrelevant (according to the ICOHP, ICOBI, ICOOP lists). If an additional LOBSTER step would be included to identify these bonds via ICOHP lists only, the run times for very large structures could be drastically reduced.
The text was updated successfully, but these errors were encountered: