It is demonstrated that the maximum overlap symmetry molecular orbital method can be used for optimization of molecular geometries and calculation of vibrational frequencies by adding a two‐body repulsive energy term and a modification of the Wolfsberg–Helmholz formula. The obtained equilibrium geometries and vibrational frequencies are on the whole in good accordance with experimental data, which shows that the basic idea using the method to optimize molecular geometries and to calculate vibrational frequencies is reasonable.
|Number of pages
|International Journal of Quantum Chemistry
|Published - Mar 20 1992
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry