Static Dipole Polarizabilities through Density Functional Methods

摘要: Various density functionals have been tested in calculating atomic and molecular dipole polarizabilities. For atoms, it has found that the results are not competitive with more sophisticated ab initio methods. Exchange correlation effects analyzed separately to show main cause of errors lies exchange functional models. Strong numerical evidence is given support idea a right asymptotic behavior potential essential obtain reliable values for In this sense, hybrid method proposed by Becke (J. Chem. Phys. 1993, 98, 5648) phenomenological van Leeuwen Baerends (Phys. ReV. 1994, A49, 2421), performed much better. molecules, comparison difficult because scarcity experimental as well calculations including effects. The however shown bonding predominate over potential.