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molfile_qm_timestep_t Struct Reference

#include <molfile_plugin.h>

List of all members.


Detailed Description

QM per trajectory timestep info

Definition at line 334 of file molfile_plugin.h.


Public Attributes

float * gradient
double * lowdin_charges
double * mulliken_charges
double * scfenergies
molfile_qm_wavefunction_t * wave

The documentation for this struct was generated from the following file:

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