Results are presented from linear combination of Gaussian type orbitals–model core potential–local spin density calculations on equilibrium geometries and harmonic frequencies of several small main group and organometallic molecules. The equilibrium geometries were obtained by minimizing the norm of an approximate analytical energy gradient while the frequencies were obtained by numerical differentiation of these gradients. Comparison with experimental data indicates that the approximate gradients yield accurate results which typically agree better with experiment than those of the Hartree–Fock method and compare favorably with commonly used correlated techniques.
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry