Generation of molecular symmetry orbitals for the point and double groups

Published: 15 September 2005| Version 1 | DOI: 10.17632/ps7xhj35s9.1
K. Rykhlinskaya, S. Fritzsche


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)



Physical Chemistry, Computer Graphics, Molecular Physics, Computational Physics