Keyword

Options:

SPHERICAL | Spherical atomic orbitals (, ) are used. This is the default. | ||

CARTESIAN | Cartesian atomic orbitals (, ) are used. |

In deMon2k the spherical (see 4.4.7 for the definition of real spherical harmonic Gaussians) and Cartesian atomic orbitals have the general form (without normalization):

(16) | |||

(17) |

Because spherical orbitals have no linear dependencies, they are the recommended choice for most applications. See 4.4.7 regarding CARTESIAN orbitals in the case of an atom.