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LDBaderThreshold
LDBaderThreshold
Section Utilities::oct-local_multipoles
Type float
Default 0.01
This variable sets the threshold for the basins calculations. Recommended values:
0.01 -> intramolecular volumes; 0.2 -> intermolecular volumes.
Source information
utils/local_multipoles.F90 : 786
call parse_variable(namespace, 'LDBaderThreshold', 0.01_real64, bader_threshold)