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molfile_qm_sysinfo_t Struct Reference

#include <molfile_plugin.h>

List of all members.


Detailed Description

QM run info. Parameters that stay unchanged during a single file.

Definition at line 291 of file molfile_plugin.h.


Public Attributes

char basis_string [MOLFILE_BUFSIZ]
double * esp_charges
char geometry [MOLFILE_BUFSIZ]
int memory
int multiplicity
double * npa_charges
int nproc
double * nuc_charge
int num_electrons
int num_occupied_A
int num_occupied_B
char runtitle [MOLFILE_BIGBUFSIZ]
int runtype
int scftype
int status
int totalcharge
char version_string [MOLFILE_BUFSIZ]

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

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