Extrapolating to the one-electron basis set limit in polarizability calculations.
We report calculations of polarizabilities using total energies extrapolated to the complete basis set limit. A dual-level scheme has been employed, with the complete basis set limit of the correlation energy determined by the recently reported uniform singlet- and triplet-pair extrapolation method. The finite field approach has been employed, with tensors and averaged polarizabilities for the ground electronic states of H 2, N 2, CO, and H 2O reported and compared with available experimental data in the literature. Exploratory results are also presented for C 6H 4NO 2NH 2.
Junqueira
G M A
GM
Departamento de Química, Universidade de Coimbra, 3004-535 Coimbra, Portugal.
Varandas
A J C
AJ