Scine::Sparrow  3.1.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Scine::Sparrow::dftb::RepulsionParameters Struct Reference

#include <RepulsionParameters.h>

Collaboration diagram for Scine::Sparrow::dftb::RepulsionParameters:
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Classes

struct  Spline
 

Public Attributes

int nSplineInts
 
double cutoff
 
double a1
 
double a2
 
double a3
 
std::vector< Spline > splines
 
double c4
 
double c5
 

Detailed Description

DFTB parameters for the repulsion of an element pair.

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