Premium
Calculation of equilibrium geometries and harmonic frequencies by the LCGTO–MCP –local spin density method
Author(s) -
Papai Imre,
St–Amant Alain,
Ushio Jiro,
Salahub Dennis
Publication year - 1990
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560382407
Subject(s) - gaussian , atomic orbital , harmonic , yield (engineering) , spin density , chemistry , physics , atomic physics , molecular physics , computational chemistry , quantum mechanics , thermodynamics , condensed matter physics , electron
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.