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molfile_qm_hessian_t Struct Reference

#include <molfile_plugin.h>

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Detailed Description

struct holding the data of hessian/normal mode runs needed to calculate bond/angle/dihedral force constants XXX: do we really need doubles here??

Definition at line 254 of file molfile_plugin.h.


Public Attributes

double * carthessian
int * imag_modes
float * intensities
double * inthessian
float * normalmodes
float * wavenumbers

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

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