Generation of molecular symmetry orbitals for the point and double groups

Abstract
Symmetry-adapted molecular basis functions are widely applied for the electronic structure computations of molecules and clusters. These functions are obtained by exploiting the symmetry of the system and often help to simplify the computations considerably. In order to facilitate their use in algebraic and numerical computations, here we provide a set of Maple procedures which generates these functions by means of projection operators, both within the nonrelativistic and relativistic theory....

Title of program: BETHE
Catalogue Id: ADUH_v2_0 [ADVU]

Nature of problem
Molecular and solid-state quantum computations can be simplified considerably if the symmetry of the systems with respect to the rotation and inversion of the coordinates is taken into account. To exploit such symmetries, however, symmetry-adapted basis functions need to be constructed instead of using -- as usual -- the atomic orbitals as the (one-particle) basis. These so-called symmetry orbitals are invariant with respect to the symmetry operations of the group and are different for the point ...

Versions of this program held in the CPC repository in Mendeley Data
ADUH_v1_0; BETHE.; 10.1016/j.cpc.2004.06.088
ADUH_v2_0; BETHE; 10.1016/j.cpc.2005.03.112
ADUH_v3_0; BETHE; 10.1016/j.cpc.2006.01.001

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)