PotentialSurface

A potential surface structure to go along with the DipoleSurface. Provides convenient access to dipole data + a unified interface to things like energy minimization

Properties and Methods

from_log_file: method
from_fchk_file: method

get_log_values(log_file, keys=('StandardCartesianCoordinates', 'ScanEnergies')): 

get_fchk_values(fchk_file): 

Examples

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