1306.6882 (J. R. Trail et al.)

Pseudopotentials for correlated electron systems    [PDF]

J. R. Trail, R. J. Needs

A scheme is developed for creating pseudopotentials for use in correlated-electron calculations. Pseudopotentials for the light elements H, Li, Be, B, C, N, O, and F, are reported, based on data from high-level quantum chemical calculations. Results obtained with these correlated electron pseudopotentials (CEPPs) are compared with data for atomic energy levels and the dissociation energies, molecular geometries and zero-point vibrational energies of small molecules obtained from coupled cluster single double triple (CCSD(T)) calculations with large basis sets. The CEPPs give better results in correlated-electron calculations than Hartree-Fock-based pseudopotentials available in the literature.

View original: http://arxiv.org/abs/1306.6882