The relationship between the maximum overlap symmetry orbital (MOSO) method and the group overlap method is briefly discussed. It is shown that one of the equations in the MOSO method can become the basic equation in the group overlap method by making use of the simple maximum overlap approximation, and can be regarded as a generalized equation for constructing the covariant basis vectors. The procedure for constructing the generator orbitals can be simplified by use of a generalized eigenvalue equation in the MOSO method, instead of by calculating the transformation coefficients between the basis vectors for the irreducible representations of the SO(3) group and those of the molecular point symmetry group.
|Number of pages||5|
|Journal||Journal of Molecular Structure: THEOCHEM|
|State||Published - Jun 20 1991|
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry