gto Struct Reference

Class for a group of atomic orbitals with the same angular momentum and exponents. More...

#include <Shell.h>

Public Attributes
std::array< double, 3 >	r
double	a
std::array< size_t, 3 >	l

Detailed Description

Class for a group of atomic orbitals with the same angular momentum and exponents.

A shell is a group of atomic orbitals in the ab initio basis set which share the same orbital angular momentum quantum number (l)and are defined by the same group of gaussian primitves. A shell is defined by a set of exponents and expansion coefficients. To reduce the number of basis functions and reduce linear dependence, GTOs can be expressed as pure solid harmonics as opposed to cartesian GTOs.

Member Data Documentation

a

double gto::a

l

std::array<size_t,3> gto::l

r

std::array<double,3> gto::r

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

• /home/runner/work/opencap/opencap/opencap/include/Shell.h