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molfile_qm_hessian_t Struct Reference

#include <molfile_plugin.h>

List of all members.

Public Attributes
double *	carthessian
int *	imag_modes
double *	inthessian
double *	wavenumbers
double *	intensities
double *	normalmodes

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Detailed Description

struct holding the data of hessian/normal mode runs needed to calculate bond/angle/dihedral force constants

Definition at line 213 of file molfile_plugin.h.

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Member Data Documentation

double* molfile_qm_hessian_t::carthessian

Definition at line 214 of file molfile_plugin.h.

int* molfile_qm_hessian_t::imag_modes

Definition at line 215 of file molfile_plugin.h.

double* molfile_qm_hessian_t::intensities

Definition at line 218 of file molfile_plugin.h.

double* molfile_qm_hessian_t::inthessian

Definition at line 216 of file molfile_plugin.h.

double* molfile_qm_hessian_t::normalmodes

Definition at line 219 of file molfile_plugin.h.

double* molfile_qm_hessian_t::wavenumbers

Definition at line 217 of file molfile_plugin.h.

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

• molfile_plugin.h

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