stko icon indicating copy to clipboard operation
stko copied to clipboard

Published 20 hours ago • verified publisher icon JelfsMaterialsGroup

Add NMR prediction

Open stevenkbennett opened this issue 3 years ago • 0 comments

NMR prediction will be useful for both BuildingBlocks and ConstructedMolecules. Possible implementations could include implementing a ORCA base class within stko, using the Gauge-Independent Atomic Orbitals method. Planning to use stko alongside https://github.com/stevenkbennett/NMRvis for this

stevenkbennett avatar Jul 02 '21 17:07 stevenkbennett