mirp::gaussian_single_str Struct Reference

A single cartesian gaussian function. More...

#include <data_entry.hpp>

Collaboration diagram for mirp::gaussian_single_str:

Public Attributes
std::array< int, 3 >	lmn
	AM exponents. More...
std::array< std::string, 3 >	xyz
	Coordinates (in bohr) More...
std::string	alpha
	Exponent of the gaussian. More...

Detailed Description

A single cartesian gaussian function.

Member Data Documentation

alpha

std::string mirp::gaussian_single_str::alpha

Exponent of the gaussian.

lmn

std::array<int, 3> mirp::gaussian_single_str::lmn

AM exponents.

xyz

std::array<std::string, 3> mirp::gaussian_single_str::xyz

Coordinates (in bohr)

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

• mirp_bin/data_entry.hpp